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= 0.358 K(o=0.36,f=-1.2) USER MOD Single : A 29 MET CE :methyl -159:sc= -0.133 (180deg=-0.695) USER MOD Single : A 30 LYS NZ :NH3+ 170:sc= -0.003 (180deg=-0.094) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.19 K(o=-1.2,f=-0.15) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 48:sc= 0.0532 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.382 USER MOD Single : A 49 LYS NZ :NH3+ 145:sc= 1.23 (180deg=0.676) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.68 K(o=-0.68,f=-1.9) USER MOD Single : A 62 GLN : amide:sc= 0.847 K(o=0.85,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.895 -7.185 0.431 1.00 24.53 N ATOM 314 CA LEU A 22 6.795 -5.734 0.396 1.00 32.42 C ATOM 315 C LEU A 22 7.906 -5.111 1.230 1.00 42.53 C ATOM 316 O LEU A 22 8.386 -5.732 2.179 1.00 22.23 O ATOM 317 CB LEU A 22 5.440 -5.278 0.943 1.00 61.43 C ATOM 318 CG LEU A 22 4.221 -5.730 0.143 1.00 34.41 C ATOM 319 CD1 LEU A 22 2.949 -5.280 0.836 1.00 73.05 C ATOM 320 CD2 LEU A 22 4.271 -5.182 -1.276 1.00 52.40 C ATOM 0 HA LEU A 22 6.892 -5.410 -0.640 1.00 32.42 H new ATOM 0 HB2 LEU A 22 5.338 -5.645 1.964 1.00 61.43 H new ATOM 0 HB3 LEU A 22 5.436 -4.189 0.993 1.00 61.43 H new ATOM 0 HG LEU A 22 4.229 -6.819 0.087 1.00 34.41 H new ATOM 0 HD11 LEU A 22 2.085 -5.607 0.258 1.00 73.05 H new ATOM 0 HD12 LEU A 22 2.904 -5.716 1.834 1.00 73.05 H new ATOM 0 HD13 LEU A 22 2.943 -4.193 0.915 1.00 73.05 H new ATOM 0 HD21 LEU A 22 3.392 -5.517 -1.827 1.00 52.40 H new ATOM 0 HD22 LEU A 22 4.286 -4.093 -1.245 1.00 52.40 H new ATOM 0 HD23 LEU A 22 5.171 -5.543 -1.774 1.00 52.40 H new ATOM 332 N PRO A 23 8.335 -3.889 0.882 1.00 42.14 N ATOM 333 CA PRO A 23 9.304 -3.140 1.684 1.00 2.03 C ATOM 334 C PRO A 23 8.767 -2.880 3.086 1.00 22.45 C ATOM 335 O PRO A 23 7.660 -2.365 3.248 1.00 20.40 O ATOM 336 CB PRO A 23 9.484 -1.825 0.914 1.00 1.14 C ATOM 337 CG PRO A 23 8.303 -1.733 0.007 1.00 2.25 C ATOM 338 CD PRO A 23 7.917 -3.147 -0.316 1.00 74.21 C ATOM 0 HA PRO A 23 10.242 -3.679 1.819 1.00 2.03 H new ATOM 0 HB2 PRO A 23 9.525 -0.974 1.594 1.00 1.14 H new ATOM 0 HB3 PRO A 23 10.415 -1.825 0.348 1.00 1.14 H new ATOM 0 HG2 PRO A 23 7.481 -1.205 0.490 1.00 2.25 H new ATOM 0 HG3 PRO A 23 8.549 -1.179 -0.899 1.00 2.25 H new ATOM 0 HD2 PRO A 23 6.846 -3.241 -0.495 1.00 74.21 H new ATOM 0 HD3 PRO A 23 8.423 -3.509 -1.211 1.00 74.21 H new ATOM 346 N ALA A 24 9.547 -3.259 4.091 1.00 50.11 N ATOM 347 CA ALA A 24 9.128 -3.140 5.483 1.00 2.11 C ATOM 348 C ALA A 24 8.715 -1.714 5.830 1.00 25.32 C ATOM 349 O ALA A 24 7.672 -1.495 6.452 1.00 43.10 O ATOM 350 CB ALA A 24 10.240 -3.602 6.408 1.00 64.42 C ATOM 0 H ALA A 24 10.479 -3.654 3.967 1.00 50.11 H new ATOM 0 HA ALA A 24 8.256 -3.780 5.620 1.00 2.11 H new ATOM 0 HB1 ALA A 24 9.914 -3.508 7.444 1.00 64.42 H new ATOM 0 HB2 ALA A 24 10.480 -4.644 6.196 1.00 64.42 H new ATOM 0 HB3 ALA A 24 11.125 -2.986 6.249 1.00 64.42 H new ATOM 356 N ASN A 25 9.519 -0.744 5.417 1.00 33.15 N ATOM 357 CA ASN A 25 9.242 0.650 5.731 1.00 21.02 C ATOM 358 C ASN A 25 8.304 1.278 4.708 1.00 31.42 C ATOM 359 O ASN A 25 8.697 2.161 3.946 1.00 55.14 O ATOM 360 CB ASN A 25 10.533 1.470 5.818 1.00 3.23 C ATOM 361 CG ASN A 25 11.346 1.173 7.065 1.00 61.30 C ATOM 362 OD1 ASN A 25 11.364 0.048 7.566 1.00 43.32 O ATOM 363 ND2 ASN A 25 12.003 2.192 7.591 1.00 55.31 N ATOM 0 H ASN A 25 10.364 -0.896 4.866 1.00 33.15 H new ATOM 0 HA ASN A 25 8.753 0.662 6.705 1.00 21.02 H new ATOM 0 HB2 ASN A 25 11.143 1.269 4.938 1.00 3.23 H new ATOM 0 HB3 ASN A 25 10.284 2.531 5.798 1.00 3.23 H new ATOM 0 HD21 ASN A 25 12.550 2.062 8.442 1.00 55.31 H new ATOM 0 HD22 ASN A 25 11.963 3.109 7.146 1.00 55.31 H new ATOM 370 N LEU A 26 7.057 0.818 4.693 1.00 13.44 N ATOM 371 CA LEU A 26 6.027 1.436 3.865 1.00 31.14 C ATOM 372 C LEU A 26 5.702 2.823 4.403 1.00 14.31 C ATOM 373 O LEU A 26 5.162 3.671 3.696 1.00 4.31 O ATOM 374 CB LEU A 26 4.763 0.576 3.837 1.00 42.54 C ATOM 375 CG LEU A 26 4.900 -0.768 3.117 1.00 71.11 C ATOM 376 CD1 LEU A 26 3.626 -1.585 3.267 1.00 31.23 C ATOM 377 CD2 LEU A 26 5.223 -0.552 1.646 1.00 43.35 C ATOM 0 H LEU A 26 6.736 0.022 5.243 1.00 13.44 H new ATOM 0 HA LEU A 26 6.404 1.521 2.846 1.00 31.14 H new ATOM 0 HB2 LEU A 26 4.448 0.389 4.864 1.00 42.54 H new ATOM 0 HB3 LEU A 26 3.967 1.146 3.359 1.00 42.54 H new ATOM 0 HG LEU A 26 5.720 -1.322 3.574 1.00 71.11 H new ATOM 0 HD11 LEU A 26 3.741 -2.537 2.749 1.00 31.23 H new ATOM 0 HD12 LEU A 26 3.433 -1.768 4.324 1.00 31.23 H new ATOM 0 HD13 LEU A 26 2.789 -1.036 2.835 1.00 31.23 H new ATOM 0 HD21 LEU A 26 5.317 -1.517 1.149 1.00 43.35 H new ATOM 0 HD22 LEU A 26 4.422 0.021 1.178 1.00 43.35 H new ATOM 0 HD23 LEU A 26 6.161 -0.005 1.556 1.00 43.35 H new ATOM 389 N ASP A 27 6.053 3.038 5.665 1.00 12.15 N ATOM 390 CA ASP A 27 5.856 4.322 6.324 1.00 34.02 C ATOM 391 C ASP A 27 6.766 5.388 5.714 1.00 25.52 C ATOM 392 O ASP A 27 6.396 6.557 5.624 1.00 4.12 O ATOM 393 CB ASP A 27 6.138 4.176 7.820 1.00 53.44 C ATOM 394 CG ASP A 27 5.931 5.465 8.587 1.00 32.53 C ATOM 395 OD1 ASP A 27 6.871 6.284 8.647 1.00 62.43 O ATOM 396 OD2 ASP A 27 4.833 5.659 9.145 1.00 33.42 O ATOM 0 H ASP A 27 6.481 2.328 6.259 1.00 12.15 H new ATOM 0 HA ASP A 27 4.823 4.638 6.181 1.00 34.02 H new ATOM 0 HB2 ASP A 27 5.488 3.405 8.234 1.00 53.44 H new ATOM 0 HB3 ASP A 27 7.164 3.837 7.960 1.00 53.44 H new ATOM 401 N ASP A 28 7.952 4.970 5.279 1.00 63.14 N ATOM 402 CA ASP A 28 8.915 5.886 4.667 1.00 63.22 C ATOM 403 C ASP A 28 8.576 6.131 3.204 1.00 73.23 C ATOM 404 O ASP A 28 9.071 7.080 2.592 1.00 33.40 O ATOM 405 CB ASP A 28 10.345 5.337 4.779 1.00 74.23 C ATOM 406 CG ASP A 28 10.988 5.611 6.124 1.00 41.02 C ATOM 407 OD1 ASP A 28 10.785 4.812 7.063 1.00 65.32 O ATOM 408 OD2 ASP A 28 11.717 6.621 6.244 1.00 4.03 O ATOM 0 H ASP A 28 8.271 4.003 5.338 1.00 63.14 H new ATOM 0 HA ASP A 28 8.857 6.831 5.207 1.00 63.22 H new ATOM 0 HB2 ASP A 28 10.329 4.261 4.604 1.00 74.23 H new ATOM 0 HB3 ASP A 28 10.959 5.778 3.994 1.00 74.23 H new ATOM 413 N MET A 29 7.729 5.279 2.652 1.00 43.52 N ATOM 414 CA MET A 29 7.333 5.390 1.256 1.00 51.35 C ATOM 415 C MET A 29 6.382 6.562 1.054 1.00 1.22 C ATOM 416 O MET A 29 5.588 6.890 1.938 1.00 72.44 O ATOM 417 CB MET A 29 6.673 4.097 0.782 1.00 43.54 C ATOM 418 CG MET A 29 7.608 2.898 0.778 1.00 64.01 C ATOM 419 SD MET A 29 8.939 3.059 -0.428 1.00 65.01 S ATOM 420 CE MET A 29 8.012 3.069 -1.964 1.00 50.31 C ATOM 0 H MET A 29 7.300 4.499 3.151 1.00 43.52 H new ATOM 0 HA MET A 29 8.232 5.566 0.665 1.00 51.35 H new ATOM 0 HB2 MET A 29 5.820 3.879 1.424 1.00 43.54 H new ATOM 0 HB3 MET A 29 6.284 4.246 -0.225 1.00 43.54 H new ATOM 0 HG2 MET A 29 8.037 2.773 1.772 1.00 64.01 H new ATOM 0 HG3 MET A 29 7.035 1.996 0.563 1.00 64.01 H new ATOM 0 HE1 MET A 29 8.669 2.790 -2.788 1.00 50.31 H new ATOM 0 HE2 MET A 29 7.191 2.355 -1.898 1.00 50.31 H new ATOM 0 HE3 MET A 29 7.612 4.067 -2.141 1.00 50.31 H new ATOM 430 N LYS A 30 6.477 7.197 -0.107 1.00 24.41 N ATOM 431 CA LYS A 30 5.613 8.323 -0.437 1.00 2.14 C ATOM 432 C LYS A 30 4.164 7.879 -0.573 1.00 24.32 C ATOM 433 O LYS A 30 3.882 6.714 -0.854 1.00 0.41 O ATOM 434 CB LYS A 30 6.053 8.981 -1.742 1.00 23.22 C ATOM 435 CG LYS A 30 7.461 9.534 -1.708 1.00 54.55 C ATOM 436 CD LYS A 30 7.804 10.211 -3.021 1.00 40.33 C ATOM 437 CE LYS A 30 9.206 10.783 -3.005 1.00 53.23 C ATOM 438 NZ LYS A 30 10.243 9.719 -2.928 1.00 34.51 N ATOM 0 H LYS A 30 7.145 6.951 -0.837 1.00 24.41 H new ATOM 0 HA LYS A 30 5.694 9.042 0.378 1.00 2.14 H new ATOM 0 HB2 LYS A 30 5.980 8.251 -2.548 1.00 23.22 H new ATOM 0 HB3 LYS A 30 5.362 9.789 -1.981 1.00 23.22 H new ATOM 0 HG2 LYS A 30 7.557 10.247 -0.890 1.00 54.55 H new ATOM 0 HG3 LYS A 30 8.169 8.728 -1.513 1.00 54.55 H new ATOM 0 HD2 LYS A 30 7.713 9.493 -3.836 1.00 40.33 H new ATOM 0 HD3 LYS A 30 7.087 11.009 -3.218 1.00 40.33 H new ATOM 0 HE2 LYS A 30 9.364 11.379 -3.904 1.00 53.23 H new ATOM 0 HE3 LYS A 30 9.313 11.455 -2.154 1.00 53.23 H new ATOM 0 HZ1 LYS A 30 11.182 10.137 -3.089 1.00 34.51 H new ATOM 0 HZ2 LYS A 30 10.218 9.277 -1.987 1.00 34.51 H new ATOM 0 HZ3 LYS A 30 10.055 8.998 -3.654 1.00 34.51 H new ATOM 452 N VAL A 31 3.258 8.828 -0.414 1.00 44.32 N ATOM 453 CA VAL A 31 1.831 8.546 -0.497 1.00 4.30 C ATOM 454 C VAL A 31 1.461 8.078 -1.902 1.00 75.55 C ATOM 455 O VAL A 31 0.771 7.071 -2.075 1.00 1.01 O ATOM 456 CB VAL A 31 0.988 9.785 -0.126 1.00 30.22 C ATOM 457 CG1 VAL A 31 -0.501 9.475 -0.203 1.00 72.11 C ATOM 458 CG2 VAL A 31 1.364 10.288 1.260 1.00 31.45 C ATOM 0 H VAL A 31 3.484 9.805 -0.226 1.00 44.32 H new ATOM 0 HA VAL A 31 1.612 7.754 0.219 1.00 4.30 H new ATOM 0 HB VAL A 31 1.203 10.572 -0.849 1.00 30.22 H new ATOM 0 HG11 VAL A 31 -1.072 10.364 0.063 1.00 72.11 H new ATOM 0 HG12 VAL A 31 -0.757 9.169 -1.217 1.00 72.11 H new ATOM 0 HG13 VAL A 31 -0.741 8.669 0.490 1.00 72.11 H new ATOM 0 HG21 VAL A 31 0.761 11.162 1.506 1.00 31.45 H new ATOM 0 HG22 VAL A 31 1.182 9.503 1.994 1.00 31.45 H new ATOM 0 HG23 VAL A 31 2.419 10.560 1.274 1.00 31.45 H new ATOM 468 N ALA A 32 1.947 8.800 -2.904 1.00 40.52 N ATOM 469 CA ALA A 32 1.689 8.454 -4.294 1.00 22.32 C ATOM 470 C ALA A 32 2.354 7.130 -4.660 1.00 63.54 C ATOM 471 O ALA A 32 1.842 6.374 -5.483 1.00 45.41 O ATOM 472 CB ALA A 32 2.169 9.566 -5.217 1.00 5.31 C ATOM 0 H ALA A 32 2.524 9.632 -2.778 1.00 40.52 H new ATOM 0 HA ALA A 32 0.613 8.338 -4.420 1.00 22.32 H new ATOM 0 HB1 ALA A 32 1.969 9.291 -6.253 1.00 5.31 H new ATOM 0 HB2 ALA A 32 1.642 10.490 -4.978 1.00 5.31 H new ATOM 0 HB3 ALA A 32 3.240 9.714 -5.082 1.00 5.31 H new ATOM 478 N GLU A 33 3.483 6.843 -4.024 1.00 34.04 N ATOM 479 CA GLU A 33 4.220 5.614 -4.293 1.00 43.32 C ATOM 480 C GLU A 33 3.495 4.410 -3.704 1.00 42.32 C ATOM 481 O GLU A 33 3.520 3.320 -4.273 1.00 54.52 O ATOM 482 CB GLU A 33 5.641 5.707 -3.738 1.00 20.33 C ATOM 483 CG GLU A 33 6.495 6.754 -4.436 1.00 21.32 C ATOM 484 CD GLU A 33 6.617 6.504 -5.925 1.00 22.01 C ATOM 485 OE1 GLU A 33 7.136 5.439 -6.309 1.00 41.20 O ATOM 486 OE2 GLU A 33 6.217 7.382 -6.717 1.00 75.43 O ATOM 0 H GLU A 33 3.908 7.444 -3.318 1.00 34.04 H new ATOM 0 HA GLU A 33 4.280 5.483 -5.373 1.00 43.32 H new ATOM 0 HB2 GLU A 33 5.593 5.939 -2.674 1.00 20.33 H new ATOM 0 HB3 GLU A 33 6.124 4.734 -3.831 1.00 20.33 H new ATOM 0 HG2 GLU A 33 6.062 7.741 -4.271 1.00 21.32 H new ATOM 0 HG3 GLU A 33 7.489 6.764 -3.990 1.00 21.32 H new ATOM 493 N LEU A 34 2.846 4.615 -2.564 1.00 41.41 N ATOM 494 CA LEU A 34 2.001 3.586 -1.977 1.00 73.41 C ATOM 495 C LEU A 34 0.856 3.264 -2.927 1.00 53.31 C ATOM 496 O LEU A 34 0.506 2.104 -3.129 1.00 35.41 O ATOM 497 CB LEU A 34 1.451 4.047 -0.628 1.00 54.23 C ATOM 498 CG LEU A 34 2.502 4.244 0.465 1.00 32.14 C ATOM 499 CD1 LEU A 34 1.874 4.865 1.703 1.00 52.13 C ATOM 500 CD2 LEU A 34 3.165 2.920 0.809 1.00 25.04 C ATOM 0 H LEU A 34 2.889 5.483 -2.030 1.00 41.41 H new ATOM 0 HA LEU A 34 2.599 2.689 -1.814 1.00 73.41 H new ATOM 0 HB2 LEU A 34 0.918 4.987 -0.772 1.00 54.23 H new ATOM 0 HB3 LEU A 34 0.721 3.316 -0.281 1.00 54.23 H new ATOM 0 HG LEU A 34 3.266 4.925 0.090 1.00 32.14 H new ATOM 0 HD11 LEU A 34 2.637 4.998 2.470 1.00 52.13 H new ATOM 0 HD12 LEU A 34 1.445 5.834 1.446 1.00 52.13 H new ATOM 0 HD13 LEU A 34 1.090 4.209 2.081 1.00 52.13 H new ATOM 0 HD21 LEU A 34 3.910 3.078 1.588 1.00 25.04 H new ATOM 0 HD22 LEU A 34 2.411 2.217 1.165 1.00 25.04 H new ATOM 0 HD23 LEU A 34 3.649 2.514 -0.079 1.00 25.04 H new ATOM 512 N LYS A 35 0.301 4.314 -3.528 1.00 4.42 N ATOM 513 CA LYS A 35 -0.768 4.172 -4.509 1.00 5.14 C ATOM 514 C LYS A 35 -0.278 3.402 -5.732 1.00 1.45 C ATOM 515 O LYS A 35 -1.025 2.627 -6.327 1.00 64.11 O ATOM 516 CB LYS A 35 -1.294 5.545 -4.929 1.00 44.00 C ATOM 517 CG LYS A 35 -1.954 6.310 -3.797 1.00 73.13 C ATOM 518 CD LYS A 35 -2.360 7.706 -4.236 1.00 1.44 C ATOM 519 CE LYS A 35 -3.103 8.446 -3.135 1.00 31.10 C ATOM 520 NZ LYS A 35 -3.464 9.830 -3.543 1.00 73.31 N ATOM 0 H LYS A 35 0.578 5.279 -3.350 1.00 4.42 H new ATOM 0 HA LYS A 35 -1.581 3.611 -4.048 1.00 5.14 H new ATOM 0 HB2 LYS A 35 -0.468 6.137 -5.324 1.00 44.00 H new ATOM 0 HB3 LYS A 35 -2.012 5.418 -5.739 1.00 44.00 H new ATOM 0 HG2 LYS A 35 -2.833 5.765 -3.451 1.00 73.13 H new ATOM 0 HG3 LYS A 35 -1.268 6.377 -2.953 1.00 73.13 H new ATOM 0 HD2 LYS A 35 -1.472 8.271 -4.520 1.00 1.44 H new ATOM 0 HD3 LYS A 35 -2.992 7.640 -5.121 1.00 1.44 H new ATOM 0 HE2 LYS A 35 -4.008 7.897 -2.875 1.00 31.10 H new ATOM 0 HE3 LYS A 35 -2.483 8.482 -2.239 1.00 31.10 H new ATOM 0 HZ1 LYS A 35 -3.969 10.301 -2.765 1.00 73.31 H new ATOM 0 HZ2 LYS A 35 -2.599 10.363 -3.767 1.00 73.31 H new ATOM 0 HZ3 LYS A 35 -4.077 9.796 -4.383 1.00 73.31 H new ATOM 534 N GLN A 36 0.983 3.615 -6.095 1.00 41.14 N ATOM 535 CA GLN A 36 1.600 2.900 -7.208 1.00 35.12 C ATOM 536 C GLN A 36 1.612 1.400 -6.943 1.00 53.13 C ATOM 537 O GLN A 36 1.239 0.603 -7.805 1.00 23.34 O ATOM 538 CB GLN A 36 3.028 3.402 -7.444 1.00 75.22 C ATOM 539 CG GLN A 36 3.084 4.822 -7.971 1.00 72.25 C ATOM 540 CD GLN A 36 2.436 4.960 -9.334 1.00 24.34 C ATOM 541 OE1 GLN A 36 1.860 5.998 -9.656 1.00 70.40 O ATOM 542 NE2 GLN A 36 2.540 3.923 -10.155 1.00 13.01 N ATOM 0 H GLN A 36 1.601 4.281 -5.632 1.00 41.14 H new ATOM 0 HA GLN A 36 1.008 3.091 -8.103 1.00 35.12 H new ATOM 0 HB2 GLN A 36 3.585 3.347 -6.508 1.00 75.22 H new ATOM 0 HB3 GLN A 36 3.527 2.739 -8.151 1.00 75.22 H new ATOM 0 HG2 GLN A 36 2.586 5.488 -7.266 1.00 72.25 H new ATOM 0 HG3 GLN A 36 4.124 5.143 -8.032 1.00 72.25 H new ATOM 0 HE21 GLN A 36 3.026 3.079 -9.851 1.00 13.01 H new ATOM 0 HE22 GLN A 36 2.134 3.970 -11.090 1.00 13.01 H new ATOM 551 N GLU A 37 2.023 1.030 -5.740 1.00 74.13 N ATOM 552 CA GLU A 37 2.085 -0.368 -5.347 1.00 75.22 C ATOM 553 C GLU A 37 0.684 -0.958 -5.182 1.00 40.33 C ATOM 554 O GLU A 37 0.496 -2.175 -5.261 1.00 44.45 O ATOM 555 CB GLU A 37 2.884 -0.512 -4.050 1.00 73.23 C ATOM 556 CG GLU A 37 4.365 -0.220 -4.223 1.00 24.42 C ATOM 557 CD GLU A 37 5.026 -1.155 -5.218 1.00 72.31 C ATOM 558 OE1 GLU A 37 5.284 -2.323 -4.856 1.00 3.14 O ATOM 559 OE2 GLU A 37 5.286 -0.729 -6.364 1.00 72.52 O ATOM 0 H GLU A 37 2.320 1.683 -5.015 1.00 74.13 H new ATOM 0 HA GLU A 37 2.589 -0.924 -6.138 1.00 75.22 H new ATOM 0 HB2 GLU A 37 2.472 0.164 -3.300 1.00 73.23 H new ATOM 0 HB3 GLU A 37 2.763 -1.525 -3.667 1.00 73.23 H new ATOM 0 HG2 GLU A 37 4.493 0.810 -4.556 1.00 24.42 H new ATOM 0 HG3 GLU A 37 4.865 -0.308 -3.258 1.00 24.42 H new ATOM 566 N LEU A 38 -0.294 -0.090 -4.949 1.00 1.13 N ATOM 567 CA LEU A 38 -1.686 -0.509 -4.845 1.00 52.25 C ATOM 568 C LEU A 38 -2.276 -0.776 -6.231 1.00 21.45 C ATOM 569 O LEU A 38 -2.791 -1.862 -6.495 1.00 44.14 O ATOM 570 CB LEU A 38 -2.519 0.556 -4.120 1.00 24.41 C ATOM 571 CG LEU A 38 -2.198 0.755 -2.636 1.00 11.44 C ATOM 572 CD1 LEU A 38 -2.852 2.026 -2.125 1.00 10.44 C ATOM 573 CD2 LEU A 38 -2.670 -0.437 -1.817 1.00 61.54 C ATOM 0 H LEU A 38 -0.147 0.912 -4.828 1.00 1.13 H new ATOM 0 HA LEU A 38 -1.716 -1.433 -4.267 1.00 52.25 H new ATOM 0 HB2 LEU A 38 -2.383 1.508 -4.633 1.00 24.41 H new ATOM 0 HB3 LEU A 38 -3.572 0.292 -4.212 1.00 24.41 H new ATOM 0 HG LEU A 38 -1.117 0.842 -2.529 1.00 11.44 H new ATOM 0 HD11 LEU A 38 -2.617 2.157 -1.069 1.00 10.44 H new ATOM 0 HD12 LEU A 38 -2.477 2.880 -2.689 1.00 10.44 H new ATOM 0 HD13 LEU A 38 -3.932 1.955 -2.250 1.00 10.44 H new ATOM 0 HD21 LEU A 38 -2.431 -0.274 -0.766 1.00 61.54 H new ATOM 0 HD22 LEU A 38 -3.748 -0.553 -1.931 1.00 61.54 H new ATOM 0 HD23 LEU A 38 -2.169 -1.340 -2.167 1.00 61.54 H new ATOM 585 N LYS A 39 -2.169 0.211 -7.119 1.00 15.55 N ATOM 586 CA LYS A 39 -2.790 0.136 -8.444 1.00 21.35 C ATOM 587 C LYS A 39 -2.198 -0.994 -9.288 1.00 3.21 C ATOM 588 O LYS A 39 -2.853 -1.507 -10.196 1.00 33.13 O ATOM 589 CB LYS A 39 -2.657 1.480 -9.176 1.00 1.02 C ATOM 590 CG LYS A 39 -1.221 1.942 -9.396 1.00 21.44 C ATOM 591 CD LYS A 39 -1.163 3.403 -9.826 1.00 0.13 C ATOM 592 CE LYS A 39 -1.732 3.618 -11.221 1.00 4.04 C ATOM 593 NZ LYS A 39 -0.795 3.158 -12.284 1.00 65.33 N ATOM 0 H LYS A 39 -1.657 1.076 -6.946 1.00 15.55 H new ATOM 0 HA LYS A 39 -3.847 -0.085 -8.298 1.00 21.35 H new ATOM 0 HB2 LYS A 39 -3.152 1.403 -10.144 1.00 1.02 H new ATOM 0 HB3 LYS A 39 -3.187 2.243 -8.607 1.00 1.02 H new ATOM 0 HG2 LYS A 39 -0.650 1.809 -8.477 1.00 21.44 H new ATOM 0 HG3 LYS A 39 -0.750 1.319 -10.156 1.00 21.44 H new ATOM 0 HD2 LYS A 39 -1.718 4.012 -9.112 1.00 0.13 H new ATOM 0 HD3 LYS A 39 -0.129 3.746 -9.801 1.00 0.13 H new ATOM 0 HE2 LYS A 39 -2.676 3.082 -11.314 1.00 4.04 H new ATOM 0 HE3 LYS A 39 -1.951 4.676 -11.364 1.00 4.04 H new ATOM 0 HZ1 LYS A 39 -1.222 3.323 -13.218 1.00 65.33 H new ATOM 0 HZ2 LYS A 39 0.097 3.687 -12.213 1.00 65.33 H new ATOM 0 HZ3 LYS A 39 -0.606 2.142 -12.164 1.00 65.33 H new ATOM 607 N LEU A 40 -0.972 -1.389 -8.982 1.00 24.51 N ATOM 608 CA LEU A 40 -0.328 -2.479 -9.698 1.00 4.12 C ATOM 609 C LEU A 40 -0.895 -3.829 -9.275 1.00 65.44 C ATOM 610 O LEU A 40 -0.850 -4.795 -10.033 1.00 0.22 O ATOM 611 CB LEU A 40 1.182 -2.449 -9.470 1.00 24.41 C ATOM 612 CG LEU A 40 1.930 -1.405 -10.296 1.00 1.23 C ATOM 613 CD1 LEU A 40 3.391 -1.339 -9.892 1.00 12.51 C ATOM 614 CD2 LEU A 40 1.806 -1.731 -11.776 1.00 21.40 C ATOM 0 H LEU A 40 -0.404 -0.972 -8.244 1.00 24.51 H new ATOM 0 HA LEU A 40 -0.529 -2.344 -10.761 1.00 4.12 H new ATOM 0 HB2 LEU A 40 1.373 -2.262 -8.413 1.00 24.41 H new ATOM 0 HB3 LEU A 40 1.590 -3.434 -9.698 1.00 24.41 H new ATOM 0 HG LEU A 40 1.483 -0.429 -10.106 1.00 1.23 H new ATOM 0 HD11 LEU A 40 3.902 -0.588 -10.495 1.00 12.51 H new ATOM 0 HD12 LEU A 40 3.465 -1.070 -8.838 1.00 12.51 H new ATOM 0 HD13 LEU A 40 3.857 -2.311 -10.052 1.00 12.51 H new ATOM 0 HD21 LEU A 40 2.342 -0.982 -12.360 1.00 21.40 H new ATOM 0 HD22 LEU A 40 2.233 -2.715 -11.969 1.00 21.40 H new ATOM 0 HD23 LEU A 40 0.754 -1.729 -12.062 1.00 21.40 H new ATOM 626 N ARG A 41 -1.452 -3.878 -8.076 1.00 31.10 N ATOM 627 CA ARG A 41 -1.931 -5.129 -7.505 1.00 71.34 C ATOM 628 C ARG A 41 -3.446 -5.101 -7.321 1.00 51.14 C ATOM 629 O ARG A 41 -3.999 -5.860 -6.521 1.00 53.14 O ATOM 630 CB ARG A 41 -1.216 -5.386 -6.179 1.00 75.21 C ATOM 631 CG ARG A 41 0.289 -5.531 -6.349 1.00 33.23 C ATOM 632 CD ARG A 41 1.011 -5.676 -5.021 1.00 32.21 C ATOM 633 NE ARG A 41 2.458 -5.788 -5.212 1.00 51.13 N ATOM 634 CZ ARG A 41 3.321 -4.808 -4.952 1.00 60.54 C ATOM 635 NH1 ARG A 41 2.897 -3.651 -4.471 1.00 61.34 N ATOM 636 NH2 ARG A 41 4.614 -4.975 -5.190 1.00 70.44 N ATOM 0 H ARG A 41 -1.584 -3.064 -7.476 1.00 31.10 H new ATOM 0 HA ARG A 41 -1.706 -5.945 -8.191 1.00 71.34 H new ATOM 0 HB2 ARG A 41 -1.424 -4.565 -5.493 1.00 75.21 H new ATOM 0 HB3 ARG A 41 -1.616 -6.292 -5.723 1.00 75.21 H new ATOM 0 HG2 ARG A 41 0.499 -6.401 -6.971 1.00 33.23 H new ATOM 0 HG3 ARG A 41 0.678 -4.660 -6.877 1.00 33.23 H new ATOM 0 HD2 ARG A 41 0.791 -4.816 -4.389 1.00 32.21 H new ATOM 0 HD3 ARG A 41 0.642 -6.558 -4.498 1.00 32.21 H new ATOM 0 HE ARG A 41 2.828 -6.670 -5.566 1.00 51.13 H new ATOM 0 HH11 ARG A 41 1.903 -3.505 -4.297 1.00 61.34 H new ATOM 0 HH12 ARG A 41 3.564 -2.905 -4.274 1.00 61.34 H new ATOM 0 HH21 ARG A 41 4.952 -5.857 -5.574 1.00 70.44 H new ATOM 0 HH22 ARG A 41 5.271 -4.221 -4.989 1.00 70.44 H new ATOM 650 N SER A 42 -4.101 -4.217 -8.080 1.00 60.31 N ATOM 651 CA SER A 42 -5.563 -4.112 -8.103 1.00 62.11 C ATOM 652 C SER A 42 -6.121 -3.690 -6.741 1.00 3.01 C ATOM 653 O SER A 42 -7.236 -4.064 -6.367 1.00 55.32 O ATOM 654 CB SER A 42 -6.178 -5.446 -8.548 1.00 1.25 C ATOM 655 OG SER A 42 -5.694 -5.827 -9.830 1.00 33.12 O ATOM 0 H SER A 42 -3.632 -3.553 -8.696 1.00 60.31 H new ATOM 0 HA SER A 42 -5.834 -3.337 -8.820 1.00 62.11 H new ATOM 0 HB2 SER A 42 -5.940 -6.221 -7.820 1.00 1.25 H new ATOM 0 HB3 SER A 42 -7.264 -5.359 -8.576 1.00 1.25 H new ATOM 0 HG SER A 42 -6.098 -6.680 -10.092 1.00 33.12 H new ATOM 661 N LEU A 43 -5.351 -2.890 -6.020 1.00 65.22 N ATOM 662 CA LEU A 43 -5.753 -2.410 -4.707 1.00 34.14 C ATOM 663 C LEU A 43 -6.292 -0.987 -4.788 1.00 52.31 C ATOM 664 O LEU A 43 -5.771 -0.161 -5.541 1.00 21.42 O ATOM 665 CB LEU A 43 -4.563 -2.467 -3.753 1.00 21.55 C ATOM 666 CG LEU A 43 -4.166 -3.867 -3.298 1.00 54.02 C ATOM 667 CD1 LEU A 43 -2.763 -3.860 -2.714 1.00 30.43 C ATOM 668 CD2 LEU A 43 -5.161 -4.377 -2.275 1.00 63.23 C ATOM 0 H LEU A 43 -4.436 -2.557 -6.325 1.00 65.22 H new ATOM 0 HA LEU A 43 -6.550 -3.053 -4.332 1.00 34.14 H new ATOM 0 HB2 LEU A 43 -3.705 -2.003 -4.239 1.00 21.55 H new ATOM 0 HB3 LEU A 43 -4.794 -1.867 -2.873 1.00 21.55 H new ATOM 0 HG LEU A 43 -4.173 -4.532 -4.161 1.00 54.02 H new ATOM 0 HD11 LEU A 43 -2.497 -4.868 -2.395 1.00 30.43 H new ATOM 0 HD12 LEU A 43 -2.056 -3.520 -3.471 1.00 30.43 H new ATOM 0 HD13 LEU A 43 -2.729 -3.187 -1.857 1.00 30.43 H new ATOM 0 HD21 LEU A 43 -4.872 -5.378 -1.954 1.00 63.23 H new ATOM 0 HD22 LEU A 43 -5.173 -3.709 -1.414 1.00 63.23 H new ATOM 0 HD23 LEU A 43 -6.155 -4.412 -2.720 1.00 63.23 H new ATOM 680 N PRO A 44 -7.354 -0.689 -4.023 1.00 64.43 N ATOM 681 CA PRO A 44 -7.941 0.653 -3.973 1.00 33.43 C ATOM 682 C PRO A 44 -6.980 1.680 -3.376 1.00 62.24 C ATOM 683 O PRO A 44 -6.448 1.485 -2.282 1.00 30.31 O ATOM 684 CB PRO A 44 -9.170 0.482 -3.070 1.00 54.25 C ATOM 685 CG PRO A 44 -8.900 -0.746 -2.275 1.00 10.41 C ATOM 686 CD PRO A 44 -8.072 -1.639 -3.157 1.00 51.04 C ATOM 0 HA PRO A 44 -8.182 1.027 -4.968 1.00 33.43 H new ATOM 0 HB2 PRO A 44 -9.307 1.348 -2.423 1.00 54.25 H new ATOM 0 HB3 PRO A 44 -10.081 0.377 -3.660 1.00 54.25 H new ATOM 0 HG2 PRO A 44 -8.368 -0.505 -1.355 1.00 10.41 H new ATOM 0 HG3 PRO A 44 -9.830 -1.236 -1.987 1.00 10.41 H new ATOM 0 HD2 PRO A 44 -7.384 -2.252 -2.575 1.00 51.04 H new ATOM 0 HD3 PRO A 44 -8.694 -2.321 -3.737 1.00 51.04 H new ATOM 694 N VAL A 45 -6.771 2.773 -4.098 1.00 43.12 N ATOM 695 CA VAL A 45 -5.843 3.817 -3.672 1.00 63.04 C ATOM 696 C VAL A 45 -6.571 4.944 -2.941 1.00 42.33 C ATOM 697 O VAL A 45 -5.982 5.979 -2.622 1.00 12.32 O ATOM 698 CB VAL A 45 -5.079 4.409 -4.879 1.00 42.23 C ATOM 699 CG1 VAL A 45 -4.291 3.324 -5.597 1.00 13.22 C ATOM 700 CG2 VAL A 45 -6.033 5.105 -5.843 1.00 23.31 C ATOM 0 H VAL A 45 -7.234 2.962 -4.987 1.00 43.12 H new ATOM 0 HA VAL A 45 -5.133 3.351 -2.989 1.00 63.04 H new ATOM 0 HB VAL A 45 -4.378 5.154 -4.502 1.00 42.23 H new ATOM 0 HG11 VAL A 45 -3.760 3.760 -6.443 1.00 13.22 H new ATOM 0 HG12 VAL A 45 -3.573 2.880 -4.908 1.00 13.22 H new ATOM 0 HG13 VAL A 45 -4.975 2.554 -5.955 1.00 13.22 H new ATOM 0 HG21 VAL A 45 -5.469 5.512 -6.682 1.00 23.31 H new ATOM 0 HG22 VAL A 45 -6.765 4.387 -6.212 1.00 23.31 H new ATOM 0 HG23 VAL A 45 -6.547 5.914 -5.325 1.00 23.31 H new ATOM 710 N SER A 46 -7.849 4.730 -2.669 1.00 65.21 N ATOM 711 CA SER A 46 -8.679 5.744 -2.047 1.00 42.41 C ATOM 712 C SER A 46 -8.663 5.617 -0.521 1.00 62.23 C ATOM 713 O SER A 46 -9.352 4.769 0.053 1.00 63.02 O ATOM 714 CB SER A 46 -10.104 5.637 -2.596 1.00 23.53 C ATOM 715 OG SER A 46 -10.508 4.278 -2.705 1.00 51.24 O ATOM 0 H SER A 46 -8.334 3.856 -2.872 1.00 65.21 H new ATOM 0 HA SER A 46 -8.277 6.728 -2.288 1.00 42.41 H new ATOM 0 HB2 SER A 46 -10.791 6.173 -1.941 1.00 23.53 H new ATOM 0 HB3 SER A 46 -10.158 6.115 -3.574 1.00 23.53 H new ATOM 0 HG SER A 46 -10.304 3.808 -1.870 1.00 51.24 H new ATOM 721 N GLY A 47 -7.857 6.451 0.126 1.00 64.10 N ATOM 722 CA GLY A 47 -7.773 6.436 1.575 1.00 33.20 C ATOM 723 C GLY A 47 -6.618 7.267 2.082 1.00 53.33 C ATOM 724 O GLY A 47 -5.947 7.949 1.305 1.00 10.45 O ATOM 0 H GLY A 47 -7.258 7.140 -0.329 1.00 64.10 H new ATOM 0 HA2 GLY A 47 -8.704 6.814 1.996 1.00 33.20 H new ATOM 0 HA3 GLY A 47 -7.660 5.409 1.921 1.00 33.20 H new ATOM 728 N THR A 48 -6.390 7.226 3.385 1.00 51.23 N ATOM 729 CA THR A 48 -5.274 7.937 3.987 1.00 72.13 C ATOM 730 C THR A 48 -3.980 7.162 3.776 1.00 62.45 C ATOM 731 O THR A 48 -4.016 6.002 3.363 1.00 10.33 O ATOM 732 CB THR A 48 -5.500 8.145 5.496 1.00 43.04 C ATOM 733 OG1 THR A 48 -5.764 6.882 6.128 1.00 65.15 O ATOM 734 CG2 THR A 48 -6.656 9.097 5.748 1.00 42.45 C ATOM 0 H THR A 48 -6.965 6.706 4.048 1.00 51.23 H new ATOM 0 HA THR A 48 -5.201 8.912 3.504 1.00 72.13 H new ATOM 0 HB THR A 48 -4.596 8.583 5.919 1.00 43.04 H new ATOM 0 HG1 THR A 48 -5.905 7.020 7.088 1.00 65.15 H new ATOM 0 HG21 THR A 48 -6.794 9.226 6.822 1.00 42.45 H new ATOM 0 HG22 THR A 48 -6.438 10.063 5.291 1.00 42.45 H new ATOM 0 HG23 THR A 48 -7.567 8.687 5.312 1.00 42.45 H new ATOM 742 N LYS A 49 -2.843 7.787 4.069 1.00 2.41 N ATOM 743 CA LYS A 49 -1.553 7.119 3.938 1.00 2.35 C ATOM 744 C LYS A 49 -1.526 5.867 4.806 1.00 33.32 C ATOM 745 O LYS A 49 -0.988 4.833 4.411 1.00 64.41 O ATOM 746 CB LYS A 49 -0.406 8.054 4.331 1.00 14.41 C ATOM 747 CG LYS A 49 0.965 7.427 4.143 1.00 5.54 C ATOM 748 CD LYS A 49 2.082 8.339 4.621 1.00 44.23 C ATOM 749 CE LYS A 49 3.438 7.678 4.441 1.00 74.54 C ATOM 750 NZ LYS A 49 4.549 8.531 4.939 1.00 24.22 N ATOM 0 H LYS A 49 -2.789 8.751 4.397 1.00 2.41 H new ATOM 0 HA LYS A 49 -1.419 6.837 2.894 1.00 2.35 H new ATOM 0 HB2 LYS A 49 -0.467 8.965 3.735 1.00 14.41 H new ATOM 0 HB3 LYS A 49 -0.525 8.347 5.374 1.00 14.41 H new ATOM 0 HG2 LYS A 49 1.010 6.484 4.688 1.00 5.54 H new ATOM 0 HG3 LYS A 49 1.115 7.193 3.089 1.00 5.54 H new ATOM 0 HD2 LYS A 49 2.054 9.277 4.066 1.00 44.23 H new ATOM 0 HD3 LYS A 49 1.930 8.586 5.672 1.00 44.23 H new ATOM 0 HE2 LYS A 49 3.449 6.725 4.970 1.00 74.54 H new ATOM 0 HE3 LYS A 49 3.596 7.458 3.385 1.00 74.54 H new ATOM 0 HZ1 LYS A 49 5.291 7.930 5.351 1.00 24.22 H new ATOM 0 HZ2 LYS A 49 4.947 9.079 4.150 1.00 24.22 H new ATOM 0 HZ3 LYS A 49 4.188 9.182 5.665 1.00 24.22 H new ATOM 764 N THR A 50 -2.134 5.970 5.981 1.00 52.24 N ATOM 765 CA THR A 50 -2.243 4.847 6.896 1.00 51.43 C ATOM 766 C THR A 50 -2.965 3.683 6.223 1.00 5.40 C ATOM 767 O THR A 50 -2.495 2.543 6.257 1.00 74.10 O ATOM 768 CB THR A 50 -3.016 5.248 8.165 1.00 35.32 C ATOM 769 OG1 THR A 50 -2.569 6.531 8.624 1.00 54.01 O ATOM 770 CG2 THR A 50 -2.821 4.217 9.266 1.00 64.41 C ATOM 0 H THR A 50 -2.562 6.830 6.323 1.00 52.24 H new ATOM 0 HA THR A 50 -1.233 4.543 7.172 1.00 51.43 H new ATOM 0 HB THR A 50 -4.077 5.297 7.918 1.00 35.32 H new ATOM 0 HG1 THR A 50 -3.066 6.781 9.431 1.00 54.01 H new ATOM 0 HG21 THR A 50 -3.377 4.522 10.153 1.00 64.41 H new ATOM 0 HG22 THR A 50 -3.185 3.248 8.925 1.00 64.41 H new ATOM 0 HG23 THR A 50 -1.761 4.141 9.510 1.00 64.41 H new ATOM 778 N GLU A 51 -4.094 3.989 5.590 1.00 5.21 N ATOM 779 CA GLU A 51 -4.896 2.979 4.914 1.00 42.22 C ATOM 780 C GLU A 51 -4.145 2.372 3.740 1.00 62.12 C ATOM 781 O GLU A 51 -4.249 1.177 3.490 1.00 2.32 O ATOM 782 CB GLU A 51 -6.220 3.572 4.433 1.00 21.13 C ATOM 783 CG GLU A 51 -7.174 3.916 5.561 1.00 52.35 C ATOM 784 CD GLU A 51 -7.427 2.736 6.478 1.00 33.43 C ATOM 785 OE1 GLU A 51 -7.747 1.639 5.969 1.00 0.24 O ATOM 786 OE2 GLU A 51 -7.284 2.894 7.707 1.00 31.41 O ATOM 0 H GLU A 51 -4.474 4.934 5.532 1.00 5.21 H new ATOM 0 HA GLU A 51 -5.103 2.189 5.635 1.00 42.22 H new ATOM 0 HB2 GLU A 51 -6.016 4.472 3.853 1.00 21.13 H new ATOM 0 HB3 GLU A 51 -6.704 2.863 3.762 1.00 21.13 H new ATOM 0 HG2 GLU A 51 -6.765 4.743 6.141 1.00 52.35 H new ATOM 0 HG3 GLU A 51 -8.121 4.258 5.142 1.00 52.35 H new ATOM 793 N LEU A 52 -3.389 3.198 3.029 1.00 51.44 N ATOM 794 CA LEU A 52 -2.610 2.726 1.890 1.00 61.11 C ATOM 795 C LEU A 52 -1.590 1.683 2.340 1.00 21.42 C ATOM 796 O LEU A 52 -1.455 0.623 1.726 1.00 11.12 O ATOM 797 CB LEU A 52 -1.895 3.894 1.205 1.00 44.43 C ATOM 798 CG LEU A 52 -2.793 5.065 0.797 1.00 55.24 C ATOM 799 CD1 LEU A 52 -1.987 6.126 0.070 1.00 13.30 C ATOM 800 CD2 LEU A 52 -3.949 4.596 -0.072 1.00 34.34 C ATOM 0 H LEU A 52 -3.298 4.196 3.219 1.00 51.44 H new ATOM 0 HA LEU A 52 -3.293 2.267 1.175 1.00 61.11 H new ATOM 0 HB2 LEU A 52 -1.121 4.268 1.876 1.00 44.43 H new ATOM 0 HB3 LEU A 52 -1.391 3.518 0.315 1.00 44.43 H new ATOM 0 HG LEU A 52 -3.207 5.499 1.707 1.00 55.24 H new ATOM 0 HD11 LEU A 52 -2.642 6.950 -0.212 1.00 13.30 H new ATOM 0 HD12 LEU A 52 -1.199 6.497 0.725 1.00 13.30 H new ATOM 0 HD13 LEU A 52 -1.541 5.694 -0.826 1.00 13.30 H new ATOM 0 HD21 LEU A 52 -4.569 5.450 -0.345 1.00 34.34 H new ATOM 0 HD22 LEU A 52 -3.558 4.127 -0.975 1.00 34.34 H new ATOM 0 HD23 LEU A 52 -4.550 3.874 0.481 1.00 34.34 H new ATOM 812 N ILE A 53 -0.893 1.988 3.428 1.00 4.44 N ATOM 813 CA ILE A 53 0.097 1.076 3.992 1.00 14.01 C ATOM 814 C ILE A 53 -0.554 -0.227 4.445 1.00 74.43 C ATOM 815 O ILE A 53 -0.138 -1.314 4.042 1.00 1.24 O ATOM 816 CB ILE A 53 0.832 1.712 5.194 1.00 0.04 C ATOM 817 CG1 ILE A 53 1.573 2.976 4.757 1.00 62.32 C ATOM 818 CG2 ILE A 53 1.800 0.718 5.822 1.00 35.51 C ATOM 819 CD1 ILE A 53 2.233 3.722 5.900 1.00 0.12 C ATOM 0 H ILE A 53 -0.995 2.864 3.940 1.00 4.44 H new ATOM 0 HA ILE A 53 0.819 0.867 3.203 1.00 14.01 H new ATOM 0 HB ILE A 53 0.090 1.985 5.944 1.00 0.04 H new ATOM 0 HG12 ILE A 53 2.333 2.706 4.024 1.00 62.32 H new ATOM 0 HG13 ILE A 53 0.871 3.643 4.257 1.00 62.32 H new ATOM 0 HG21 ILE A 53 2.306 1.187 6.666 1.00 35.51 H new ATOM 0 HG22 ILE A 53 1.249 -0.156 6.169 1.00 35.51 H new ATOM 0 HG23 ILE A 53 2.538 0.411 5.081 1.00 35.51 H new ATOM 0 HD11 ILE A 53 2.739 4.607 5.513 1.00 0.12 H new ATOM 0 HD12 ILE A 53 1.475 4.024 6.623 1.00 0.12 H new ATOM 0 HD13 ILE A 53 2.960 3.072 6.387 1.00 0.12 H new ATOM 831 N GLU A 54 -1.590 -0.110 5.269 1.00 54.04 N ATOM 832 CA GLU A 54 -2.261 -1.278 5.829 1.00 1.41 C ATOM 833 C GLU A 54 -2.929 -2.102 4.732 1.00 1.23 C ATOM 834 O GLU A 54 -3.103 -3.316 4.871 1.00 51.15 O ATOM 835 CB GLU A 54 -3.298 -0.855 6.872 1.00 54.21 C ATOM 836 CG GLU A 54 -2.715 -0.047 8.024 1.00 30.50 C ATOM 837 CD GLU A 54 -1.602 -0.774 8.753 1.00 34.32 C ATOM 838 OE1 GLU A 54 -1.904 -1.693 9.537 1.00 34.50 O ATOM 839 OE2 GLU A 54 -0.417 -0.429 8.545 1.00 3.33 O ATOM 0 H GLU A 54 -1.984 0.783 5.564 1.00 54.04 H new ATOM 0 HA GLU A 54 -1.506 -1.897 6.314 1.00 1.41 H new ATOM 0 HB2 GLU A 54 -4.073 -0.265 6.382 1.00 54.21 H new ATOM 0 HB3 GLU A 54 -3.781 -1.746 7.273 1.00 54.21 H new ATOM 0 HG2 GLU A 54 -2.333 0.899 7.640 1.00 30.50 H new ATOM 0 HG3 GLU A 54 -3.509 0.193 8.731 1.00 30.50 H new ATOM 846 N ARG A 55 -3.297 -1.440 3.641 1.00 31.13 N ATOM 847 CA ARG A 55 -3.912 -2.110 2.505 1.00 4.34 C ATOM 848 C ARG A 55 -2.917 -3.065 1.864 1.00 43.33 C ATOM 849 O ARG A 55 -3.228 -4.230 1.616 1.00 44.42 O ATOM 850 CB ARG A 55 -4.377 -1.089 1.467 1.00 20.43 C ATOM 851 CG ARG A 55 -5.577 -1.546 0.654 1.00 64.40 C ATOM 852 CD ARG A 55 -6.889 -1.220 1.360 1.00 33.40 C ATOM 853 NE ARG A 55 -6.990 -1.849 2.681 1.00 23.14 N ATOM 854 CZ ARG A 55 -7.237 -1.177 3.813 1.00 73.23 C ATOM 855 NH1 ARG A 55 -7.391 0.143 3.786 1.00 61.33 N ATOM 856 NH2 ARG A 55 -7.326 -1.823 4.968 1.00 44.21 N ATOM 0 H ARG A 55 -3.178 -0.434 3.521 1.00 31.13 H new ATOM 0 HA ARG A 55 -4.776 -2.670 2.863 1.00 4.34 H new ATOM 0 HB2 ARG A 55 -4.627 -0.157 1.974 1.00 20.43 H new ATOM 0 HB3 ARG A 55 -3.552 -0.872 0.789 1.00 20.43 H new ATOM 0 HG2 ARG A 55 -5.560 -1.065 -0.324 1.00 64.40 H new ATOM 0 HG3 ARG A 55 -5.513 -2.620 0.482 1.00 64.40 H new ATOM 0 HD2 ARG A 55 -6.980 -0.139 1.468 1.00 33.40 H new ATOM 0 HD3 ARG A 55 -7.723 -1.550 0.740 1.00 33.40 H new ATOM 0 HE ARG A 55 -6.865 -2.859 2.741 1.00 23.14 H new ATOM 0 HH11 ARG A 55 -7.321 0.647 2.902 1.00 61.33 H new ATOM 0 HH12 ARG A 55 -7.579 0.652 4.650 1.00 61.33 H new ATOM 0 HH21 ARG A 55 -7.206 -2.836 4.997 1.00 44.21 H new ATOM 0 HH22 ARG A 55 -7.514 -1.307 5.828 1.00 44.21 H new ATOM 870 N LEU A 56 -1.718 -2.555 1.607 1.00 71.02 N ATOM 871 CA LEU A 56 -0.643 -3.355 1.039 1.00 44.24 C ATOM 872 C LEU A 56 -0.308 -4.528 1.952 1.00 14.23 C ATOM 873 O LEU A 56 -0.173 -5.667 1.496 1.00 60.53 O ATOM 874 CB LEU A 56 0.607 -2.493 0.822 1.00 71.14 C ATOM 875 CG LEU A 56 0.522 -1.486 -0.326 1.00 73.11 C ATOM 876 CD1 LEU A 56 1.715 -0.543 -0.298 1.00 62.41 C ATOM 877 CD2 LEU A 56 0.457 -2.214 -1.661 1.00 54.34 C ATOM 0 H LEU A 56 -1.466 -1.583 1.785 1.00 71.02 H new ATOM 0 HA LEU A 56 -0.979 -3.743 0.077 1.00 44.24 H new ATOM 0 HB2 LEU A 56 0.817 -1.950 1.744 1.00 71.14 H new ATOM 0 HB3 LEU A 56 1.455 -3.153 0.641 1.00 71.14 H new ATOM 0 HG LEU A 56 -0.387 -0.897 -0.203 1.00 73.11 H new ATOM 0 HD11 LEU A 56 1.638 0.166 -1.122 1.00 62.41 H new ATOM 0 HD12 LEU A 56 1.728 -0.001 0.648 1.00 62.41 H new ATOM 0 HD13 LEU A 56 2.636 -1.118 -0.399 1.00 62.41 H new ATOM 0 HD21 LEU A 56 0.397 -1.486 -2.470 1.00 54.34 H new ATOM 0 HD22 LEU A 56 1.352 -2.823 -1.787 1.00 54.34 H new ATOM 0 HD23 LEU A 56 -0.424 -2.855 -1.683 1.00 54.34 H new ATOM 889 N ARG A 57 -0.193 -4.239 3.245 1.00 71.12 N ATOM 890 CA ARG A 57 0.141 -5.253 4.239 1.00 24.14 C ATOM 891 C ARG A 57 -0.862 -6.400 4.200 1.00 60.02 C ATOM 892 O ARG A 57 -0.477 -7.566 4.147 1.00 21.31 O ATOM 893 CB ARG A 57 0.173 -4.639 5.641 1.00 0.34 C ATOM 894 CG ARG A 57 1.159 -3.492 5.778 1.00 50.23 C ATOM 895 CD ARG A 57 1.127 -2.886 7.173 1.00 60.22 C ATOM 896 NE ARG A 57 1.640 -3.813 8.177 1.00 10.31 N ATOM 897 CZ ARG A 57 1.466 -3.670 9.490 1.00 23.02 C ATOM 898 NH1 ARG A 57 0.759 -2.653 9.970 1.00 10.24 N ATOM 899 NH2 ARG A 57 1.991 -4.559 10.325 1.00 41.35 N ATOM 0 H ARG A 57 -0.327 -3.304 3.630 1.00 71.12 H new ATOM 0 HA ARG A 57 1.130 -5.645 4.001 1.00 24.14 H new ATOM 0 HB2 ARG A 57 -0.825 -4.282 5.895 1.00 0.34 H new ATOM 0 HB3 ARG A 57 0.428 -5.415 6.363 1.00 0.34 H new ATOM 0 HG2 ARG A 57 2.165 -3.849 5.559 1.00 50.23 H new ATOM 0 HG3 ARG A 57 0.927 -2.723 5.042 1.00 50.23 H new ATOM 0 HD2 ARG A 57 1.720 -1.971 7.186 1.00 60.22 H new ATOM 0 HD3 ARG A 57 0.104 -2.607 7.425 1.00 60.22 H new ATOM 0 HE ARG A 57 2.166 -4.624 7.852 1.00 10.31 H new ATOM 0 HH11 ARG A 57 0.344 -1.974 9.332 1.00 10.24 H new ATOM 0 HH12 ARG A 57 0.631 -2.551 10.977 1.00 10.24 H new ATOM 0 HH21 ARG A 57 2.525 -5.348 9.960 1.00 41.35 H new ATOM 0 HH22 ARG A 57 1.860 -4.453 11.331 1.00 41.35 H new ATOM 913 N ALA A 58 -2.147 -6.056 4.199 1.00 62.42 N ATOM 914 CA ALA A 58 -3.215 -7.053 4.211 1.00 63.44 C ATOM 915 C ALA A 58 -3.260 -7.848 2.908 1.00 25.32 C ATOM 916 O ALA A 58 -3.694 -9.000 2.887 1.00 60.32 O ATOM 917 CB ALA A 58 -4.557 -6.381 4.460 1.00 34.32 C ATOM 0 H ALA A 58 -2.475 -5.090 4.190 1.00 62.42 H new ATOM 0 HA ALA A 58 -3.006 -7.753 5.020 1.00 63.44 H new ATOM 0 HB1 ALA A 58 -5.345 -7.134 4.467 1.00 34.32 H new ATOM 0 HB2 ALA A 58 -4.535 -5.870 5.423 1.00 34.32 H new ATOM 0 HB3 ALA A 58 -4.754 -5.657 3.669 1.00 34.32 H new ATOM 923 N TYR A 59 -2.815 -7.232 1.825 1.00 41.11 N ATOM 924 CA TYR A 59 -2.802 -7.889 0.530 1.00 60.13 C ATOM 925 C TYR A 59 -1.708 -8.951 0.487 1.00 64.32 C ATOM 926 O TYR A 59 -1.971 -10.105 0.162 1.00 21.22 O ATOM 927 CB TYR A 59 -2.603 -6.863 -0.585 1.00 1.20 C ATOM 928 CG TYR A 59 -2.758 -7.432 -1.979 1.00 44.33 C ATOM 929 CD1 TYR A 59 -4.015 -7.753 -2.481 1.00 44.11 C ATOM 930 CD2 TYR A 59 -1.655 -7.645 -2.795 1.00 73.02 C ATOM 931 CE1 TYR A 59 -4.166 -8.267 -3.754 1.00 52.42 C ATOM 932 CE2 TYR A 59 -1.799 -8.158 -4.072 1.00 22.41 C ATOM 933 CZ TYR A 59 -3.057 -8.467 -4.544 1.00 10.32 C ATOM 934 OH TYR A 59 -3.209 -8.971 -5.817 1.00 50.11 O ATOM 0 H TYR A 59 -2.458 -6.277 1.818 1.00 41.11 H new ATOM 0 HA TYR A 59 -3.763 -8.379 0.376 1.00 60.13 H new ATOM 0 HB2 TYR A 59 -3.321 -6.053 -0.452 1.00 1.20 H new ATOM 0 HB3 TYR A 59 -1.609 -6.427 -0.490 1.00 1.20 H new ATOM 0 HD1 TYR A 59 -4.888 -7.598 -1.865 1.00 44.11 H new ATOM 0 HD2 TYR A 59 -0.668 -7.406 -2.427 1.00 73.02 H new ATOM 0 HE1 TYR A 59 -5.150 -8.511 -4.128 1.00 52.42 H new ATOM 0 HE2 TYR A 59 -0.931 -8.315 -4.695 1.00 22.41 H new ATOM 0 HH TYR A 59 -2.331 -9.052 -6.244 1.00 50.11 H new ATOM 944 N GLN A 60 -0.486 -8.563 0.840 1.00 11.34 N ATOM 945 CA GLN A 60 0.640 -9.496 0.851 1.00 74.35 C ATOM 946 C GLN A 60 0.421 -10.569 1.915 1.00 12.41 C ATOM 947 O GLN A 60 0.816 -11.726 1.746 1.00 22.35 O ATOM 948 CB GLN A 60 1.952 -8.734 1.101 1.00 53.22 C ATOM 949 CG GLN A 60 3.228 -9.541 0.856 1.00 43.34 C ATOM 950 CD GLN A 60 3.576 -10.492 1.986 1.00 51.54 C ATOM 951 OE1 GLN A 60 3.251 -10.243 3.147 1.00 1.25 O ATOM 952 NE2 GLN A 60 4.248 -11.585 1.655 1.00 54.14 N ATOM 0 H GLN A 60 -0.249 -7.612 1.122 1.00 11.34 H new ATOM 0 HA GLN A 60 0.709 -9.987 -0.120 1.00 74.35 H new ATOM 0 HB2 GLN A 60 1.970 -7.852 0.460 1.00 53.22 H new ATOM 0 HB3 GLN A 60 1.957 -8.379 2.132 1.00 53.22 H new ATOM 0 HG2 GLN A 60 3.115 -10.112 -0.065 1.00 43.34 H new ATOM 0 HG3 GLN A 60 4.059 -8.852 0.704 1.00 43.34 H new ATOM 0 HE21 GLN A 60 4.498 -11.754 0.681 1.00 54.14 H new ATOM 0 HE22 GLN A 60 4.515 -12.257 2.374 1.00 54.14 H new ATOM 961 N ASP A 61 -0.231 -10.173 3.001 1.00 75.14 N ATOM 962 CA ASP A 61 -0.529 -11.075 4.108 1.00 51.42 C ATOM 963 C ASP A 61 -1.347 -12.276 3.639 1.00 31.31 C ATOM 964 O ASP A 61 -1.094 -13.407 4.053 1.00 74.23 O ATOM 965 CB ASP A 61 -1.277 -10.317 5.207 1.00 3.12 C ATOM 966 CG ASP A 61 -1.638 -11.186 6.392 1.00 25.22 C ATOM 967 OD1 ASP A 61 -0.721 -11.612 7.127 1.00 13.45 O ATOM 968 OD2 ASP A 61 -2.840 -11.441 6.598 1.00 11.05 O ATOM 0 H ASP A 61 -0.568 -9.220 3.140 1.00 75.14 H new ATOM 0 HA ASP A 61 0.413 -11.451 4.508 1.00 51.42 H new ATOM 0 HB2 ASP A 61 -0.661 -9.485 5.549 1.00 3.12 H new ATOM 0 HB3 ASP A 61 -2.188 -9.888 4.788 1.00 3.12 H new ATOM 973 N GLN A 62 -2.302 -12.033 2.748 1.00 51.31 N ATOM 974 CA GLN A 62 -3.160 -13.098 2.247 1.00 62.24 C ATOM 975 C GLN A 62 -2.566 -13.745 0.995 1.00 11.45 C ATOM 976 O GLN A 62 -3.127 -14.696 0.451 1.00 5.41 O ATOM 977 CB GLN A 62 -4.567 -12.566 1.971 1.00 63.21 C ATOM 978 CG GLN A 62 -4.649 -11.554 0.842 1.00 43.42 C ATOM 979 CD GLN A 62 -5.999 -10.869 0.785 1.00 2.04 C ATOM 980 OE1 GLN A 62 -6.930 -11.348 0.132 1.00 15.54 O ATOM 981 NE2 GLN A 62 -6.114 -9.742 1.471 1.00 51.11 N ATOM 0 H GLN A 62 -2.500 -11.111 2.360 1.00 51.31 H new ATOM 0 HA GLN A 62 -3.227 -13.868 3.016 1.00 62.24 H new ATOM 0 HB2 GLN A 62 -5.220 -13.407 1.736 1.00 63.21 H new ATOM 0 HB3 GLN A 62 -4.953 -12.107 2.881 1.00 63.21 H new ATOM 0 HG2 GLN A 62 -3.868 -10.804 0.971 1.00 43.42 H new ATOM 0 HG3 GLN A 62 -4.457 -12.055 -0.107 1.00 43.42 H new ATOM 0 HE21 GLN A 62 -5.318 -9.382 1.997 1.00 51.11 H new ATOM 0 HE22 GLN A 62 -6.999 -9.234 1.473 1.00 51.11 H new