USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=7 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 X(o=0,f=-0.49) USER MOD Single : A 29 MET CE :methyl -142:sc= -1.55 (180deg=-1.81) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.85 K(o=-1.8,f=-2.5!) 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= -1.5! USER MOD Single : A 49 LYS NZ :NH3+ -115:sc= 2 (180deg=0.127) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.3!) USER MOD Single : A 62 GLN : amide:sc= 0.24 K(o=0.24,f=-0.3) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 7.805 -4.689 -1.630 1.00 75.33 N ATOM 314 CA LEU A 22 7.049 -3.456 -1.900 1.00 5.53 C ATOM 315 C LEU A 22 7.926 -2.402 -2.603 1.00 4.31 C ATOM 316 O LEU A 22 9.156 -2.443 -2.508 1.00 11.43 O ATOM 317 CB LEU A 22 6.513 -2.862 -0.586 1.00 43.15 C ATOM 318 CG LEU A 22 5.476 -3.713 0.161 1.00 34.52 C ATOM 319 CD1 LEU A 22 5.118 -3.068 1.497 1.00 73.42 C ATOM 320 CD2 LEU A 22 4.225 -3.916 -0.693 1.00 41.20 C ATOM 0 HA LEU A 22 6.219 -3.718 -2.557 1.00 5.53 H new ATOM 0 HB2 LEU A 22 7.357 -2.684 0.081 1.00 43.15 H new ATOM 0 HB3 LEU A 22 6.069 -1.891 -0.804 1.00 43.15 H new ATOM 0 HG LEU A 22 5.914 -4.692 0.358 1.00 34.52 H new ATOM 0 HD11 LEU A 22 4.382 -3.684 2.013 1.00 73.42 H new ATOM 0 HD12 LEU A 22 6.014 -2.982 2.111 1.00 73.42 H new ATOM 0 HD13 LEU A 22 4.702 -2.076 1.322 1.00 73.42 H new ATOM 0 HD21 LEU A 22 3.504 -4.522 -0.144 1.00 41.20 H new ATOM 0 HD22 LEU A 22 3.783 -2.948 -0.926 1.00 41.20 H new ATOM 0 HD23 LEU A 22 4.495 -4.424 -1.619 1.00 41.20 H new ATOM 332 N PRO A 23 7.312 -1.449 -3.336 1.00 64.13 N ATOM 333 CA PRO A 23 8.042 -0.295 -3.895 1.00 0.31 C ATOM 334 C PRO A 23 8.657 0.596 -2.795 1.00 45.31 C ATOM 335 O PRO A 23 8.037 0.829 -1.754 1.00 13.23 O ATOM 336 CB PRO A 23 6.962 0.477 -4.678 1.00 52.43 C ATOM 337 CG PRO A 23 5.866 -0.515 -4.907 1.00 21.51 C ATOM 338 CD PRO A 23 5.885 -1.428 -3.708 1.00 73.43 C ATOM 0 HA PRO A 23 8.884 -0.608 -4.512 1.00 0.31 H new ATOM 0 HB2 PRO A 23 6.604 1.337 -4.113 1.00 52.43 H new ATOM 0 HB3 PRO A 23 7.354 0.857 -5.622 1.00 52.43 H new ATOM 0 HG2 PRO A 23 4.901 -0.017 -5.005 1.00 21.51 H new ATOM 0 HG3 PRO A 23 6.030 -1.075 -5.828 1.00 21.51 H new ATOM 0 HD2 PRO A 23 5.262 -1.047 -2.899 1.00 73.43 H new ATOM 0 HD3 PRO A 23 5.516 -2.424 -3.952 1.00 73.43 H new ATOM 346 N ALA A 24 9.873 1.090 -3.028 1.00 32.21 N ATOM 347 CA ALA A 24 10.570 1.931 -2.046 1.00 13.43 C ATOM 348 C ALA A 24 9.793 3.223 -1.729 1.00 32.42 C ATOM 349 O ALA A 24 9.484 3.507 -0.568 1.00 44.22 O ATOM 350 CB ALA A 24 11.973 2.266 -2.545 1.00 75.14 C ATOM 0 H ALA A 24 10.398 0.924 -3.887 1.00 32.21 H new ATOM 0 HA ALA A 24 10.640 1.361 -1.119 1.00 13.43 H new ATOM 0 HB1 ALA A 24 12.481 2.890 -1.810 1.00 75.14 H new ATOM 0 HB2 ALA A 24 12.537 1.345 -2.691 1.00 75.14 H new ATOM 0 HB3 ALA A 24 11.904 2.803 -3.491 1.00 75.14 H new ATOM 356 N ASN A 25 9.475 3.995 -2.764 1.00 22.34 N ATOM 357 CA ASN A 25 8.793 5.282 -2.591 1.00 11.41 C ATOM 358 C ASN A 25 7.266 5.134 -2.670 1.00 10.31 C ATOM 359 O ASN A 25 6.667 5.311 -3.732 1.00 54.42 O ATOM 360 CB ASN A 25 9.271 6.269 -3.657 1.00 64.41 C ATOM 361 CG ASN A 25 10.779 6.452 -3.652 1.00 0.14 C ATOM 362 OD1 ASN A 25 11.433 6.325 -2.625 1.00 71.15 O ATOM 363 ND2 ASN A 25 11.342 6.749 -4.805 1.00 31.40 N ATOM 0 H ASN A 25 9.677 3.755 -3.734 1.00 22.34 H new ATOM 0 HA ASN A 25 9.041 5.658 -1.599 1.00 11.41 H new ATOM 0 HB2 ASN A 25 8.955 5.918 -4.639 1.00 64.41 H new ATOM 0 HB3 ASN A 25 8.791 7.234 -3.494 1.00 64.41 H new ATOM 0 HD21 ASN A 25 12.352 6.880 -4.861 1.00 31.40 H new ATOM 0 HD22 ASN A 25 10.768 6.848 -5.642 1.00 31.40 H new ATOM 370 N LEU A 26 6.642 4.791 -1.545 1.00 24.34 N ATOM 371 CA LEU A 26 5.181 4.684 -1.475 1.00 3.11 C ATOM 372 C LEU A 26 4.538 6.057 -1.217 1.00 62.21 C ATOM 373 O LEU A 26 3.440 6.341 -1.697 1.00 32.21 O ATOM 374 CB LEU A 26 4.771 3.692 -0.376 1.00 14.21 C ATOM 375 CG LEU A 26 5.238 2.240 -0.593 1.00 42.43 C ATOM 376 CD1 LEU A 26 4.848 1.352 0.589 1.00 23.50 C ATOM 377 CD2 LEU A 26 4.666 1.678 -1.893 1.00 42.04 C ATOM 0 H LEU A 26 7.122 4.582 -0.669 1.00 24.34 H new ATOM 0 HA LEU A 26 4.823 4.316 -2.436 1.00 3.11 H new ATOM 0 HB2 LEU A 26 5.167 4.045 0.576 1.00 14.21 H new ATOM 0 HB3 LEU A 26 3.684 3.698 -0.291 1.00 14.21 H new ATOM 0 HG LEU A 26 6.326 2.247 -0.666 1.00 42.43 H new ATOM 0 HD11 LEU A 26 5.191 0.333 0.407 1.00 23.50 H new ATOM 0 HD12 LEU A 26 5.311 1.734 1.499 1.00 23.50 H new ATOM 0 HD13 LEU A 26 3.764 1.355 0.704 1.00 23.50 H new ATOM 0 HD21 LEU A 26 5.008 0.652 -2.027 1.00 42.04 H new ATOM 0 HD22 LEU A 26 3.577 1.695 -1.849 1.00 42.04 H new ATOM 0 HD23 LEU A 26 5.004 2.286 -2.732 1.00 42.04 H new ATOM 389 N ASP A 27 5.238 6.905 -0.463 1.00 34.24 N ATOM 390 CA ASP A 27 4.750 8.247 -0.132 1.00 44.03 C ATOM 391 C ASP A 27 4.663 9.141 -1.381 1.00 35.25 C ATOM 392 O ASP A 27 3.716 9.913 -1.542 1.00 60.34 O ATOM 393 CB ASP A 27 5.674 8.897 0.903 1.00 52.21 C ATOM 394 CG ASP A 27 5.942 7.986 2.086 1.00 64.51 C ATOM 395 OD1 ASP A 27 6.858 7.140 1.991 1.00 61.01 O ATOM 396 OD2 ASP A 27 5.243 8.104 3.111 1.00 33.51 O ATOM 0 H ASP A 27 6.152 6.685 -0.067 1.00 34.24 H new ATOM 0 HA ASP A 27 3.747 8.145 0.281 1.00 44.03 H new ATOM 0 HB2 ASP A 27 6.619 9.161 0.429 1.00 52.21 H new ATOM 0 HB3 ASP A 27 5.225 9.825 1.256 1.00 52.21 H new ATOM 401 N ASP A 28 5.666 9.038 -2.248 1.00 65.33 N ATOM 402 CA ASP A 28 5.718 9.818 -3.490 1.00 43.31 C ATOM 403 C ASP A 28 4.519 9.524 -4.407 1.00 14.02 C ATOM 404 O ASP A 28 3.907 10.441 -4.959 1.00 53.53 O ATOM 405 CB ASP A 28 7.021 9.519 -4.229 1.00 12.40 C ATOM 406 CG ASP A 28 8.234 9.868 -3.392 1.00 20.11 C ATOM 407 OD1 ASP A 28 8.422 9.245 -2.325 1.00 54.42 O ATOM 408 OD2 ASP A 28 9.002 10.768 -3.790 1.00 54.52 O ATOM 0 H ASP A 28 6.464 8.416 -2.115 1.00 65.33 H new ATOM 0 HA ASP A 28 5.674 10.873 -3.221 1.00 43.31 H new ATOM 0 HB2 ASP A 28 7.054 8.462 -4.495 1.00 12.40 H new ATOM 0 HB3 ASP A 28 7.048 10.083 -5.161 1.00 12.40 H new ATOM 413 N MET A 29 4.185 8.245 -4.563 1.00 4.30 N ATOM 414 CA MET A 29 3.058 7.843 -5.411 1.00 12.01 C ATOM 415 C MET A 29 1.716 8.323 -4.828 1.00 24.11 C ATOM 416 O MET A 29 1.601 8.578 -3.632 1.00 20.41 O ATOM 417 CB MET A 29 3.044 6.321 -5.600 1.00 22.11 C ATOM 418 CG MET A 29 4.309 5.776 -6.251 1.00 32.44 C ATOM 419 SD MET A 29 4.203 4.013 -6.626 1.00 63.24 S ATOM 420 CE MET A 29 3.837 3.325 -5.010 1.00 30.44 C ATOM 0 H MET A 29 4.675 7.470 -4.117 1.00 4.30 H new ATOM 0 HA MET A 29 3.189 8.317 -6.384 1.00 12.01 H new ATOM 0 HB2 MET A 29 2.910 5.844 -4.629 1.00 22.11 H new ATOM 0 HB3 MET A 29 2.184 6.047 -6.211 1.00 22.11 H new ATOM 0 HG2 MET A 29 4.504 6.327 -7.171 1.00 32.44 H new ATOM 0 HG3 MET A 29 5.157 5.951 -5.589 1.00 32.44 H new ATOM 0 HE1 MET A 29 4.367 2.380 -4.888 1.00 30.44 H new ATOM 0 HE2 MET A 29 4.157 4.023 -4.236 1.00 30.44 H new ATOM 0 HE3 MET A 29 2.764 3.153 -4.922 1.00 30.44 H new ATOM 430 N LYS A 30 0.705 8.439 -5.683 1.00 44.24 N ATOM 431 CA LYS A 30 -0.596 8.995 -5.284 1.00 74.51 C ATOM 432 C LYS A 30 -1.449 7.968 -4.521 1.00 31.52 C ATOM 433 O LYS A 30 -1.221 6.761 -4.613 1.00 43.22 O ATOM 434 CB LYS A 30 -1.352 9.475 -6.531 1.00 4.43 C ATOM 435 CG LYS A 30 -0.562 10.467 -7.381 1.00 50.20 C ATOM 436 CD LYS A 30 -1.321 10.874 -8.643 1.00 40.10 C ATOM 437 CE LYS A 30 -1.625 9.680 -9.543 1.00 4.01 C ATOM 438 NZ LYS A 30 -2.338 10.087 -10.780 1.00 2.00 N ATOM 0 H LYS A 30 0.756 8.156 -6.662 1.00 44.24 H new ATOM 0 HA LYS A 30 -0.411 9.833 -4.612 1.00 74.51 H new ATOM 0 HB2 LYS A 30 -1.612 8.611 -7.143 1.00 4.43 H new ATOM 0 HB3 LYS A 30 -2.288 9.940 -6.222 1.00 4.43 H new ATOM 0 HG2 LYS A 30 -0.341 11.355 -6.789 1.00 50.20 H new ATOM 0 HG3 LYS A 30 0.394 10.024 -7.660 1.00 50.20 H new ATOM 0 HD2 LYS A 30 -2.254 11.362 -8.362 1.00 40.10 H new ATOM 0 HD3 LYS A 30 -0.734 11.605 -9.198 1.00 40.10 H new ATOM 0 HE2 LYS A 30 -0.694 9.179 -9.809 1.00 4.01 H new ATOM 0 HE3 LYS A 30 -2.231 8.958 -8.996 1.00 4.01 H new ATOM 0 HZ1 LYS A 30 -2.526 9.248 -11.364 1.00 2.00 H new ATOM 0 HZ2 LYS A 30 -3.238 10.542 -10.528 1.00 2.00 H new ATOM 0 HZ3 LYS A 30 -1.750 10.757 -11.315 1.00 2.00 H new ATOM 452 N VAL A 31 -2.447 8.455 -3.784 1.00 72.11 N ATOM 453 CA VAL A 31 -3.379 7.582 -3.056 1.00 12.53 C ATOM 454 C VAL A 31 -4.030 6.563 -4.003 1.00 23.45 C ATOM 455 O VAL A 31 -4.202 5.393 -3.660 1.00 32.51 O ATOM 456 CB VAL A 31 -4.489 8.408 -2.354 1.00 2.04 C ATOM 457 CG1 VAL A 31 -5.416 7.508 -1.539 1.00 24.51 C ATOM 458 CG2 VAL A 31 -3.883 9.490 -1.467 1.00 61.15 C ATOM 0 H VAL A 31 -2.634 9.451 -3.673 1.00 72.11 H new ATOM 0 HA VAL A 31 -2.800 7.051 -2.300 1.00 12.53 H new ATOM 0 HB VAL A 31 -5.082 8.891 -3.131 1.00 2.04 H new ATOM 0 HG11 VAL A 31 -6.183 8.115 -1.059 1.00 24.51 H new ATOM 0 HG12 VAL A 31 -5.889 6.780 -2.199 1.00 24.51 H new ATOM 0 HG13 VAL A 31 -4.838 6.985 -0.777 1.00 24.51 H new ATOM 0 HG21 VAL A 31 -4.681 10.055 -0.986 1.00 61.15 H new ATOM 0 HG22 VAL A 31 -3.256 9.027 -0.705 1.00 61.15 H new ATOM 0 HG23 VAL A 31 -3.278 10.162 -2.075 1.00 61.15 H new ATOM 468 N ALA A 32 -4.383 7.022 -5.203 1.00 4.24 N ATOM 469 CA ALA A 32 -4.953 6.151 -6.238 1.00 41.20 C ATOM 470 C ALA A 32 -3.990 5.010 -6.614 1.00 33.34 C ATOM 471 O ALA A 32 -4.409 3.869 -6.841 1.00 11.01 O ATOM 472 CB ALA A 32 -5.302 6.974 -7.472 1.00 13.23 C ATOM 0 H ALA A 32 -4.285 7.997 -5.486 1.00 4.24 H new ATOM 0 HA ALA A 32 -5.859 5.698 -5.835 1.00 41.20 H new ATOM 0 HB1 ALA A 32 -5.725 6.322 -8.237 1.00 13.23 H new ATOM 0 HB2 ALA A 32 -6.031 7.739 -7.205 1.00 13.23 H new ATOM 0 HB3 ALA A 32 -4.401 7.450 -7.859 1.00 13.23 H new ATOM 478 N GLU A 33 -2.698 5.331 -6.685 1.00 33.25 N ATOM 479 CA GLU A 33 -1.664 4.336 -6.993 1.00 61.21 C ATOM 480 C GLU A 33 -1.590 3.274 -5.885 1.00 34.21 C ATOM 481 O GLU A 33 -1.551 2.074 -6.154 1.00 62.01 O ATOM 482 CB GLU A 33 -0.294 5.019 -7.148 1.00 22.45 C ATOM 483 CG GLU A 33 -0.284 6.215 -8.102 1.00 61.33 C ATOM 484 CD GLU A 33 -0.691 5.862 -9.527 1.00 50.44 C ATOM 485 OE1 GLU A 33 -0.025 5.003 -10.144 1.00 60.40 O ATOM 486 OE2 GLU A 33 -1.669 6.449 -10.034 1.00 2.20 O ATOM 0 H GLU A 33 -2.339 6.274 -6.533 1.00 33.25 H new ATOM 0 HA GLU A 33 -1.929 3.849 -7.932 1.00 61.21 H new ATOM 0 HB2 GLU A 33 0.045 5.351 -6.167 1.00 22.45 H new ATOM 0 HB3 GLU A 33 0.427 4.282 -7.502 1.00 22.45 H new ATOM 0 HG2 GLU A 33 -0.959 6.980 -7.719 1.00 61.33 H new ATOM 0 HG3 GLU A 33 0.715 6.650 -8.116 1.00 61.33 H new ATOM 493 N LEU A 34 -1.592 3.735 -4.633 1.00 43.00 N ATOM 494 CA LEU A 34 -1.556 2.835 -3.474 1.00 12.50 C ATOM 495 C LEU A 34 -2.761 1.882 -3.464 1.00 45.30 C ATOM 496 O LEU A 34 -2.621 0.706 -3.145 1.00 72.12 O ATOM 497 CB LEU A 34 -1.524 3.643 -2.171 1.00 12.32 C ATOM 498 CG LEU A 34 -0.309 4.568 -2.003 1.00 63.24 C ATOM 499 CD1 LEU A 34 -0.425 5.371 -0.713 1.00 33.21 C ATOM 500 CD2 LEU A 34 0.997 3.772 -2.031 1.00 5.14 C ATOM 0 H LEU A 34 -1.618 4.726 -4.393 1.00 43.00 H new ATOM 0 HA LEU A 34 -0.648 2.236 -3.551 1.00 12.50 H new ATOM 0 HB2 LEU A 34 -2.430 4.246 -2.114 1.00 12.32 H new ATOM 0 HB3 LEU A 34 -1.550 2.949 -1.331 1.00 12.32 H new ATOM 0 HG LEU A 34 -0.294 5.263 -2.842 1.00 63.24 H new ATOM 0 HD11 LEU A 34 0.444 6.021 -0.610 1.00 33.21 H new ATOM 0 HD12 LEU A 34 -1.330 5.977 -0.742 1.00 33.21 H new ATOM 0 HD13 LEU A 34 -0.472 4.690 0.137 1.00 33.21 H new ATOM 0 HD21 LEU A 34 1.840 4.452 -1.910 1.00 5.14 H new ATOM 0 HD22 LEU A 34 0.998 3.045 -1.219 1.00 5.14 H new ATOM 0 HD23 LEU A 34 1.085 3.251 -2.984 1.00 5.14 H new ATOM 512 N LYS A 35 -3.941 2.396 -3.807 1.00 40.10 N ATOM 513 CA LYS A 35 -5.149 1.566 -3.894 1.00 60.42 C ATOM 514 C LYS A 35 -4.999 0.465 -4.958 1.00 0.11 C ATOM 515 O LYS A 35 -5.473 -0.660 -4.780 1.00 2.42 O ATOM 516 CB LYS A 35 -6.377 2.435 -4.195 1.00 52.01 C ATOM 517 CG LYS A 35 -6.725 3.404 -3.071 1.00 14.12 C ATOM 518 CD LYS A 35 -7.977 4.215 -3.388 1.00 13.52 C ATOM 519 CE LYS A 35 -8.354 5.136 -2.235 1.00 35.44 C ATOM 520 NZ LYS A 35 -9.576 5.924 -2.536 1.00 13.21 N ATOM 0 H LYS A 35 -4.090 3.380 -4.029 1.00 40.10 H new ATOM 0 HA LYS A 35 -5.289 1.081 -2.928 1.00 60.42 H new ATOM 0 HB2 LYS A 35 -6.197 3.001 -5.109 1.00 52.01 H new ATOM 0 HB3 LYS A 35 -7.233 1.787 -4.384 1.00 52.01 H new ATOM 0 HG2 LYS A 35 -6.877 2.848 -2.146 1.00 14.12 H new ATOM 0 HG3 LYS A 35 -5.887 4.080 -2.902 1.00 14.12 H new ATOM 0 HD2 LYS A 35 -7.810 4.807 -4.288 1.00 13.52 H new ATOM 0 HD3 LYS A 35 -8.805 3.539 -3.600 1.00 13.52 H new ATOM 0 HE2 LYS A 35 -8.516 4.544 -1.335 1.00 35.44 H new ATOM 0 HE3 LYS A 35 -7.527 5.814 -2.026 1.00 35.44 H new ATOM 0 HZ1 LYS A 35 -9.801 6.539 -1.728 1.00 13.21 H new ATOM 0 HZ2 LYS A 35 -9.413 6.508 -3.381 1.00 13.21 H new ATOM 0 HZ3 LYS A 35 -10.372 5.278 -2.711 1.00 13.21 H new ATOM 534 N GLN A 36 -4.330 0.797 -6.061 1.00 24.21 N ATOM 535 CA GLN A 36 -4.010 -0.187 -7.097 1.00 24.01 C ATOM 536 C GLN A 36 -3.070 -1.274 -6.545 1.00 44.20 C ATOM 537 O GLN A 36 -3.246 -2.464 -6.813 1.00 70.22 O ATOM 538 CB GLN A 36 -3.401 0.525 -8.326 1.00 30.20 C ATOM 539 CG GLN A 36 -2.703 -0.404 -9.324 1.00 74.43 C ATOM 540 CD GLN A 36 -1.243 -0.650 -8.973 1.00 15.41 C ATOM 541 OE1 GLN A 36 -0.561 0.227 -8.465 1.00 51.40 O ATOM 542 NE2 GLN A 36 -0.761 -1.847 -9.225 1.00 70.14 N ATOM 0 H GLN A 36 -3.998 1.740 -6.261 1.00 24.21 H new ATOM 0 HA GLN A 36 -4.927 -0.685 -7.413 1.00 24.01 H new ATOM 0 HB2 GLN A 36 -4.193 1.065 -8.845 1.00 30.20 H new ATOM 0 HB3 GLN A 36 -2.683 1.268 -7.979 1.00 30.20 H new ATOM 0 HG2 GLN A 36 -3.230 -1.357 -9.357 1.00 74.43 H new ATOM 0 HG3 GLN A 36 -2.765 0.029 -10.322 1.00 74.43 H new ATOM 0 HE21 GLN A 36 -1.357 -2.558 -9.650 1.00 70.14 H new ATOM 0 HE22 GLN A 36 0.209 -2.065 -8.995 1.00 70.14 H new ATOM 551 N GLU A 37 -2.077 -0.858 -5.769 1.00 73.24 N ATOM 552 CA GLU A 37 -1.172 -1.797 -5.101 1.00 33.13 C ATOM 553 C GLU A 37 -1.909 -2.655 -4.055 1.00 13.23 C ATOM 554 O GLU A 37 -1.664 -3.861 -3.945 1.00 1.23 O ATOM 555 CB GLU A 37 -0.003 -1.036 -4.453 1.00 13.43 C ATOM 556 CG GLU A 37 1.014 -0.491 -5.457 1.00 42.53 C ATOM 557 CD GLU A 37 1.805 -1.599 -6.143 1.00 62.15 C ATOM 558 OE1 GLU A 37 2.837 -2.027 -5.588 1.00 31.13 O ATOM 559 OE2 GLU A 37 1.384 -2.079 -7.218 1.00 72.31 O ATOM 0 H GLU A 37 -1.874 0.124 -5.584 1.00 73.24 H new ATOM 0 HA GLU A 37 -0.778 -2.476 -5.857 1.00 33.13 H new ATOM 0 HB2 GLU A 37 -0.402 -0.207 -3.868 1.00 13.43 H new ATOM 0 HB3 GLU A 37 0.509 -1.700 -3.757 1.00 13.43 H new ATOM 0 HG2 GLU A 37 0.495 0.101 -6.211 1.00 42.53 H new ATOM 0 HG3 GLU A 37 1.703 0.180 -4.944 1.00 42.53 H new ATOM 566 N LEU A 38 -2.819 -2.037 -3.305 1.00 32.43 N ATOM 567 CA LEU A 38 -3.602 -2.740 -2.281 1.00 25.23 C ATOM 568 C LEU A 38 -4.383 -3.926 -2.863 1.00 42.42 C ATOM 569 O LEU A 38 -4.274 -5.050 -2.369 1.00 73.10 O ATOM 570 CB LEU A 38 -4.577 -1.774 -1.597 1.00 23.34 C ATOM 571 CG LEU A 38 -3.933 -0.730 -0.670 1.00 42.44 C ATOM 572 CD1 LEU A 38 -4.971 0.282 -0.201 1.00 32.24 C ATOM 573 CD2 LEU A 38 -3.257 -1.408 0.524 1.00 22.11 C ATOM 0 H LEU A 38 -3.036 -1.044 -3.386 1.00 32.43 H new ATOM 0 HA LEU A 38 -2.893 -3.129 -1.550 1.00 25.23 H new ATOM 0 HB2 LEU A 38 -5.143 -1.250 -2.367 1.00 23.34 H new ATOM 0 HB3 LEU A 38 -5.292 -2.357 -1.017 1.00 23.34 H new ATOM 0 HG LEU A 38 -3.167 -0.198 -1.234 1.00 42.44 H new ATOM 0 HD11 LEU A 38 -4.497 1.013 0.454 1.00 32.24 H new ATOM 0 HD12 LEU A 38 -5.398 0.792 -1.065 1.00 32.24 H new ATOM 0 HD13 LEU A 38 -5.762 -0.234 0.344 1.00 32.24 H new ATOM 0 HD21 LEU A 38 -2.808 -0.650 1.166 1.00 22.11 H new ATOM 0 HD22 LEU A 38 -3.999 -1.971 1.091 1.00 22.11 H new ATOM 0 HD23 LEU A 38 -2.482 -2.086 0.167 1.00 22.11 H new ATOM 585 N LYS A 39 -5.162 -3.679 -3.918 1.00 21.12 N ATOM 586 CA LYS A 39 -5.985 -4.732 -4.530 1.00 32.21 C ATOM 587 C LYS A 39 -5.128 -5.921 -5.008 1.00 53.41 C ATOM 588 O LYS A 39 -5.556 -7.074 -4.939 1.00 75.54 O ATOM 589 CB LYS A 39 -6.825 -4.160 -5.685 1.00 34.14 C ATOM 590 CG LYS A 39 -6.002 -3.582 -6.829 1.00 34.10 C ATOM 591 CD LYS A 39 -6.883 -2.953 -7.905 1.00 22.52 C ATOM 592 CE LYS A 39 -7.738 -1.815 -7.355 1.00 15.04 C ATOM 593 NZ LYS A 39 -8.603 -1.217 -8.405 1.00 43.23 N ATOM 0 H LYS A 39 -5.242 -2.766 -4.366 1.00 21.12 H new ATOM 0 HA LYS A 39 -6.662 -5.109 -3.764 1.00 32.21 H new ATOM 0 HB2 LYS A 39 -7.468 -4.948 -6.077 1.00 34.14 H new ATOM 0 HB3 LYS A 39 -7.479 -3.381 -5.293 1.00 34.14 H new ATOM 0 HG2 LYS A 39 -5.315 -2.831 -6.438 1.00 34.10 H new ATOM 0 HG3 LYS A 39 -5.394 -4.370 -7.273 1.00 34.10 H new ATOM 0 HD2 LYS A 39 -6.255 -2.576 -8.712 1.00 22.52 H new ATOM 0 HD3 LYS A 39 -7.531 -3.717 -8.335 1.00 22.52 H new ATOM 0 HE2 LYS A 39 -8.360 -2.188 -6.541 1.00 15.04 H new ATOM 0 HE3 LYS A 39 -7.091 -1.045 -6.935 1.00 15.04 H new ATOM 0 HZ1 LYS A 39 -9.168 -0.448 -7.992 1.00 43.23 H new ATOM 0 HZ2 LYS A 39 -8.009 -0.838 -9.170 1.00 43.23 H new ATOM 0 HZ3 LYS A 39 -9.238 -1.946 -8.788 1.00 43.23 H new ATOM 607 N LEU A 40 -3.906 -5.642 -5.469 1.00 24.23 N ATOM 608 CA LEU A 40 -2.975 -6.708 -5.871 1.00 34.00 C ATOM 609 C LEU A 40 -2.490 -7.515 -4.657 1.00 61.03 C ATOM 610 O LEU A 40 -2.044 -8.654 -4.790 1.00 31.21 O ATOM 611 CB LEU A 40 -1.765 -6.122 -6.605 1.00 62.14 C ATOM 612 CG LEU A 40 -2.080 -5.335 -7.886 1.00 61.13 C ATOM 613 CD1 LEU A 40 -0.792 -4.904 -8.577 1.00 14.55 C ATOM 614 CD2 LEU A 40 -2.950 -6.157 -8.833 1.00 4.13 C ATOM 0 H LEU A 40 -3.537 -4.697 -5.574 1.00 24.23 H new ATOM 0 HA LEU A 40 -3.517 -7.375 -6.541 1.00 34.00 H new ATOM 0 HB2 LEU A 40 -1.230 -5.465 -5.919 1.00 62.14 H new ATOM 0 HB3 LEU A 40 -1.087 -6.937 -6.859 1.00 62.14 H new ATOM 0 HG LEU A 40 -2.639 -4.442 -7.607 1.00 61.13 H new ATOM 0 HD11 LEU A 40 -1.034 -4.348 -9.483 1.00 14.55 H new ATOM 0 HD12 LEU A 40 -0.213 -4.270 -7.905 1.00 14.55 H new ATOM 0 HD13 LEU A 40 -0.207 -5.786 -8.838 1.00 14.55 H new ATOM 0 HD21 LEU A 40 -3.158 -5.577 -9.732 1.00 4.13 H new ATOM 0 HD22 LEU A 40 -2.426 -7.073 -9.106 1.00 4.13 H new ATOM 0 HD23 LEU A 40 -3.888 -6.409 -8.339 1.00 4.13 H new ATOM 626 N ARG A 41 -2.567 -6.904 -3.480 1.00 23.04 N ATOM 627 CA ARG A 41 -2.177 -7.550 -2.218 1.00 22.14 C ATOM 628 C ARG A 41 -3.411 -8.030 -1.426 1.00 23.24 C ATOM 629 O ARG A 41 -3.310 -8.362 -0.244 1.00 63.31 O ATOM 630 CB ARG A 41 -1.343 -6.565 -1.370 1.00 33.33 C ATOM 631 CG ARG A 41 0.170 -6.787 -1.437 1.00 71.21 C ATOM 632 CD ARG A 41 0.699 -6.910 -2.863 1.00 31.31 C ATOM 633 NE ARG A 41 0.401 -5.739 -3.688 1.00 22.23 N ATOM 634 CZ ARG A 41 1.259 -5.172 -4.498 1.00 65.43 C ATOM 635 NH1 ARG A 41 2.505 -5.526 -4.498 1.00 72.10 N ATOM 636 NH2 ARG A 41 0.865 -4.235 -5.288 1.00 71.04 N ATOM 0 H ARG A 41 -2.901 -5.947 -3.367 1.00 23.04 H new ATOM 0 HA ARG A 41 -1.575 -8.428 -2.452 1.00 22.14 H new ATOM 0 HB2 ARG A 41 -1.562 -5.549 -1.697 1.00 33.33 H new ATOM 0 HB3 ARG A 41 -1.662 -6.641 -0.331 1.00 33.33 H new ATOM 0 HG2 ARG A 41 0.674 -5.958 -0.940 1.00 71.21 H new ATOM 0 HG3 ARG A 41 0.422 -7.692 -0.884 1.00 71.21 H new ATOM 0 HD2 ARG A 41 1.778 -7.060 -2.832 1.00 31.31 H new ATOM 0 HD3 ARG A 41 0.267 -7.795 -3.329 1.00 31.31 H new ATOM 0 HE ARG A 41 -0.535 -5.339 -3.628 1.00 22.23 H new ATOM 0 HH11 ARG A 41 2.828 -6.255 -3.862 1.00 72.10 H new ATOM 0 HH12 ARG A 41 3.163 -5.076 -5.134 1.00 72.10 H new ATOM 0 HH21 ARG A 41 -0.111 -3.938 -5.280 1.00 71.04 H new ATOM 0 HH22 ARG A 41 1.529 -3.789 -5.921 1.00 71.04 H new ATOM 650 N SER A 42 -4.571 -8.068 -2.094 1.00 62.24 N ATOM 651 CA SER A 42 -5.843 -8.489 -1.465 1.00 4.12 C ATOM 652 C SER A 42 -6.267 -7.549 -0.323 1.00 53.52 C ATOM 653 O SER A 42 -7.103 -7.899 0.513 1.00 62.24 O ATOM 654 CB SER A 42 -5.749 -9.937 -0.942 1.00 72.23 C ATOM 655 OG SER A 42 -5.489 -10.861 -1.994 1.00 24.12 O ATOM 0 H SER A 42 -4.661 -7.812 -3.077 1.00 62.24 H new ATOM 0 HA SER A 42 -6.606 -8.438 -2.242 1.00 4.12 H new ATOM 0 HB2 SER A 42 -4.958 -10.004 -0.195 1.00 72.23 H new ATOM 0 HB3 SER A 42 -6.681 -10.205 -0.444 1.00 72.23 H new ATOM 0 HG SER A 42 -5.434 -11.768 -1.627 1.00 24.12 H new ATOM 661 N LEU A 43 -5.707 -6.345 -0.310 1.00 72.03 N ATOM 662 CA LEU A 43 -5.997 -5.347 0.725 1.00 55.02 C ATOM 663 C LEU A 43 -7.137 -4.402 0.296 1.00 61.20 C ATOM 664 O LEU A 43 -7.289 -4.097 -0.887 1.00 2.34 O ATOM 665 CB LEU A 43 -4.724 -4.542 1.018 1.00 22.00 C ATOM 666 CG LEU A 43 -3.607 -5.316 1.745 1.00 23.25 C ATOM 667 CD1 LEU A 43 -2.291 -4.544 1.704 1.00 1.13 C ATOM 668 CD2 LEU A 43 -4.014 -5.591 3.187 1.00 41.02 C ATOM 0 H LEU A 43 -5.039 -6.029 -1.013 1.00 72.03 H new ATOM 0 HA LEU A 43 -6.324 -5.866 1.626 1.00 55.02 H new ATOM 0 HB2 LEU A 43 -4.328 -4.165 0.075 1.00 22.00 H new ATOM 0 HB3 LEU A 43 -4.993 -3.674 1.620 1.00 22.00 H new ATOM 0 HG LEU A 43 -3.458 -6.266 1.231 1.00 23.25 H new ATOM 0 HD11 LEU A 43 -1.520 -5.112 2.224 1.00 1.13 H new ATOM 0 HD12 LEU A 43 -1.992 -4.390 0.667 1.00 1.13 H new ATOM 0 HD13 LEU A 43 -2.421 -3.578 2.191 1.00 1.13 H new ATOM 0 HD21 LEU A 43 -3.218 -6.138 3.692 1.00 41.02 H new ATOM 0 HD22 LEU A 43 -4.188 -4.646 3.702 1.00 41.02 H new ATOM 0 HD23 LEU A 43 -4.928 -6.185 3.200 1.00 41.02 H new ATOM 680 N PRO A 44 -7.964 -3.934 1.258 1.00 42.03 N ATOM 681 CA PRO A 44 -9.062 -2.993 0.972 1.00 25.10 C ATOM 682 C PRO A 44 -8.563 -1.566 0.674 1.00 21.21 C ATOM 683 O PRO A 44 -7.586 -1.099 1.261 1.00 14.20 O ATOM 684 CB PRO A 44 -9.887 -3.022 2.264 1.00 61.43 C ATOM 685 CG PRO A 44 -8.896 -3.342 3.326 1.00 12.14 C ATOM 686 CD PRO A 44 -7.903 -4.286 2.693 1.00 24.02 C ATOM 0 HA PRO A 44 -9.622 -3.277 0.081 1.00 25.10 H new ATOM 0 HB2 PRO A 44 -10.372 -2.063 2.448 1.00 61.43 H new ATOM 0 HB3 PRO A 44 -10.675 -3.773 2.216 1.00 61.43 H new ATOM 0 HG2 PRO A 44 -8.402 -2.439 3.685 1.00 12.14 H new ATOM 0 HG3 PRO A 44 -9.381 -3.804 4.186 1.00 12.14 H new ATOM 0 HD2 PRO A 44 -6.901 -4.147 3.099 1.00 24.02 H new ATOM 0 HD3 PRO A 44 -8.174 -5.328 2.863 1.00 24.02 H new ATOM 694 N VAL A 45 -9.260 -0.873 -0.225 1.00 63.12 N ATOM 695 CA VAL A 45 -8.846 0.464 -0.683 1.00 15.21 C ATOM 696 C VAL A 45 -9.419 1.596 0.197 1.00 71.00 C ATOM 697 O VAL A 45 -9.450 2.758 -0.213 1.00 14.54 O ATOM 698 CB VAL A 45 -9.278 0.689 -2.156 1.00 43.35 C ATOM 699 CG1 VAL A 45 -8.619 -0.341 -3.077 1.00 64.01 C ATOM 700 CG2 VAL A 45 -10.803 0.642 -2.289 1.00 74.41 C ATOM 0 H VAL A 45 -10.120 -1.213 -0.656 1.00 63.12 H new ATOM 0 HA VAL A 45 -7.759 0.499 -0.603 1.00 15.21 H new ATOM 0 HB VAL A 45 -8.943 1.680 -2.461 1.00 43.35 H new ATOM 0 HG11 VAL A 45 -8.936 -0.165 -4.105 1.00 64.01 H new ATOM 0 HG12 VAL A 45 -7.535 -0.248 -3.010 1.00 64.01 H new ATOM 0 HG13 VAL A 45 -8.917 -1.344 -2.772 1.00 64.01 H new ATOM 0 HG21 VAL A 45 -11.083 0.802 -3.330 1.00 74.41 H new ATOM 0 HG22 VAL A 45 -11.167 -0.332 -1.961 1.00 74.41 H new ATOM 0 HG23 VAL A 45 -11.246 1.422 -1.670 1.00 74.41 H new ATOM 710 N SER A 46 -9.846 1.260 1.416 1.00 14.52 N ATOM 711 CA SER A 46 -10.453 2.250 2.325 1.00 35.11 C ATOM 712 C SER A 46 -9.451 2.742 3.381 1.00 51.34 C ATOM 713 O SER A 46 -9.150 2.034 4.344 1.00 11.12 O ATOM 714 CB SER A 46 -11.685 1.651 3.025 1.00 50.34 C ATOM 715 OG SER A 46 -12.294 2.591 3.900 1.00 34.03 O ATOM 0 H SER A 46 -9.786 0.317 1.800 1.00 14.52 H new ATOM 0 HA SER A 46 -10.756 3.104 1.719 1.00 35.11 H new ATOM 0 HB2 SER A 46 -12.408 1.327 2.277 1.00 50.34 H new ATOM 0 HB3 SER A 46 -11.390 0.766 3.588 1.00 50.34 H new ATOM 0 HG SER A 46 -13.074 2.181 4.328 1.00 34.03 H new ATOM 721 N GLY A 47 -8.938 3.959 3.196 1.00 23.54 N ATOM 722 CA GLY A 47 -7.994 4.534 4.155 1.00 11.21 C ATOM 723 C GLY A 47 -7.356 5.835 3.673 1.00 44.22 C ATOM 724 O GLY A 47 -7.709 6.359 2.613 1.00 54.31 O ATOM 0 H GLY A 47 -9.157 4.559 2.401 1.00 23.54 H new ATOM 0 HA2 GLY A 47 -8.511 4.719 5.096 1.00 11.21 H new ATOM 0 HA3 GLY A 47 -7.208 3.807 4.360 1.00 11.21 H new ATOM 728 N THR A 48 -6.414 6.359 4.455 1.00 62.43 N ATOM 729 CA THR A 48 -5.718 7.610 4.111 1.00 63.44 C ATOM 730 C THR A 48 -4.370 7.336 3.431 1.00 35.02 C ATOM 731 O THR A 48 -3.890 6.204 3.424 1.00 25.25 O ATOM 732 CB THR A 48 -5.461 8.483 5.362 1.00 14.52 C ATOM 733 OG1 THR A 48 -4.516 7.837 6.232 1.00 53.14 O ATOM 734 CG2 THR A 48 -6.760 8.751 6.118 1.00 13.42 C ATOM 0 H THR A 48 -6.111 5.940 5.334 1.00 62.43 H new ATOM 0 HA THR A 48 -6.375 8.143 3.423 1.00 63.44 H new ATOM 0 HB THR A 48 -5.051 9.437 5.030 1.00 14.52 H new ATOM 0 HG1 THR A 48 -4.359 8.399 7.020 1.00 53.14 H new ATOM 0 HG21 THR A 48 -6.551 9.367 6.993 1.00 13.42 H new ATOM 0 HG22 THR A 48 -7.460 9.273 5.465 1.00 13.42 H new ATOM 0 HG23 THR A 48 -7.198 7.805 6.436 1.00 13.42 H new ATOM 742 N LYS A 49 -3.758 8.384 2.878 1.00 41.43 N ATOM 743 CA LYS A 49 -2.463 8.259 2.188 1.00 23.32 C ATOM 744 C LYS A 49 -1.426 7.506 3.043 1.00 63.45 C ATOM 745 O LYS A 49 -0.851 6.512 2.600 1.00 33.10 O ATOM 746 CB LYS A 49 -1.928 9.653 1.809 1.00 24.32 C ATOM 747 CG LYS A 49 -0.566 9.634 1.114 1.00 32.02 C ATOM 748 CD LYS A 49 -0.572 8.739 -0.119 1.00 52.45 C ATOM 749 CE LYS A 49 0.783 8.714 -0.814 1.00 4.31 C ATOM 750 NZ LYS A 49 1.105 10.011 -1.464 1.00 41.22 N ATOM 0 H LYS A 49 -4.135 9.332 2.892 1.00 41.43 H new ATOM 0 HA LYS A 49 -2.627 7.675 1.282 1.00 23.32 H new ATOM 0 HB2 LYS A 49 -2.650 10.142 1.155 1.00 24.32 H new ATOM 0 HB3 LYS A 49 -1.854 10.259 2.712 1.00 24.32 H new ATOM 0 HG2 LYS A 49 -0.291 10.649 0.825 1.00 32.02 H new ATOM 0 HG3 LYS A 49 0.194 9.285 1.813 1.00 32.02 H new ATOM 0 HD2 LYS A 49 -0.849 7.725 0.170 1.00 52.45 H new ATOM 0 HD3 LYS A 49 -1.331 9.090 -0.818 1.00 52.45 H new ATOM 0 HE2 LYS A 49 1.558 8.472 -0.087 1.00 4.31 H new ATOM 0 HE3 LYS A 49 0.790 7.922 -1.563 1.00 4.31 H new ATOM 0 HZ1 LYS A 49 1.153 9.880 -2.495 1.00 41.22 H new ATOM 0 HZ2 LYS A 49 0.366 10.706 -1.237 1.00 41.22 H new ATOM 0 HZ3 LYS A 49 2.023 10.355 -1.116 1.00 41.22 H new ATOM 764 N THR A 50 -1.189 7.985 4.262 1.00 51.14 N ATOM 765 CA THR A 50 -0.252 7.327 5.185 1.00 75.20 C ATOM 766 C THR A 50 -0.733 5.918 5.568 1.00 1.34 C ATOM 767 O THR A 50 0.050 4.966 5.582 1.00 32.30 O ATOM 768 CB THR A 50 -0.045 8.160 6.479 1.00 24.45 C ATOM 769 OG1 THR A 50 0.433 9.478 6.150 1.00 41.41 O ATOM 770 CG2 THR A 50 0.949 7.485 7.424 1.00 44.21 C ATOM 0 H THR A 50 -1.629 8.825 4.638 1.00 51.14 H new ATOM 0 HA THR A 50 0.698 7.249 4.656 1.00 75.20 H new ATOM 0 HB THR A 50 -1.009 8.231 6.983 1.00 24.45 H new ATOM 0 HG1 THR A 50 0.558 9.995 6.973 1.00 41.41 H new ATOM 0 HG21 THR A 50 1.071 8.094 8.320 1.00 44.21 H new ATOM 0 HG22 THR A 50 0.574 6.500 7.703 1.00 44.21 H new ATOM 0 HG23 THR A 50 1.912 7.379 6.924 1.00 44.21 H new ATOM 778 N GLU A 51 -2.031 5.794 5.862 1.00 62.02 N ATOM 779 CA GLU A 51 -2.633 4.527 6.294 1.00 51.35 C ATOM 780 C GLU A 51 -2.368 3.394 5.286 1.00 1.31 C ATOM 781 O GLU A 51 -1.844 2.341 5.646 1.00 64.01 O ATOM 782 CB GLU A 51 -4.148 4.727 6.471 1.00 12.14 C ATOM 783 CG GLU A 51 -4.796 3.824 7.513 1.00 13.24 C ATOM 784 CD GLU A 51 -4.716 2.341 7.179 1.00 4.12 C ATOM 785 OE1 GLU A 51 -5.240 1.937 6.122 1.00 35.33 O ATOM 786 OE2 GLU A 51 -4.137 1.571 7.978 1.00 52.30 O ATOM 0 H GLU A 51 -2.694 6.567 5.808 1.00 62.02 H new ATOM 0 HA GLU A 51 -2.177 4.235 7.240 1.00 51.35 H new ATOM 0 HB2 GLU A 51 -4.333 5.765 6.746 1.00 12.14 H new ATOM 0 HB3 GLU A 51 -4.637 4.559 5.511 1.00 12.14 H new ATOM 0 HG2 GLU A 51 -4.317 3.996 8.477 1.00 13.24 H new ATOM 0 HG3 GLU A 51 -5.843 4.106 7.623 1.00 13.24 H new ATOM 793 N LEU A 52 -2.733 3.619 4.024 1.00 61.31 N ATOM 794 CA LEU A 52 -2.591 2.595 2.978 1.00 75.43 C ATOM 795 C LEU A 52 -1.149 2.075 2.879 1.00 33.11 C ATOM 796 O LEU A 52 -0.919 0.879 2.690 1.00 34.14 O ATOM 797 CB LEU A 52 -3.049 3.146 1.621 1.00 4.11 C ATOM 798 CG LEU A 52 -4.455 3.772 1.613 1.00 15.33 C ATOM 799 CD1 LEU A 52 -4.866 4.178 0.203 1.00 72.20 C ATOM 800 CD2 LEU A 52 -5.490 2.829 2.227 1.00 31.32 C ATOM 0 H LEU A 52 -3.130 4.500 3.697 1.00 61.31 H new ATOM 0 HA LEU A 52 -3.228 1.755 3.256 1.00 75.43 H new ATOM 0 HB2 LEU A 52 -2.332 3.897 1.290 1.00 4.11 H new ATOM 0 HB3 LEU A 52 -3.024 2.337 0.890 1.00 4.11 H new ATOM 0 HG LEU A 52 -4.416 4.671 2.229 1.00 15.33 H new ATOM 0 HD11 LEU A 52 -5.863 4.617 0.227 1.00 72.20 H new ATOM 0 HD12 LEU A 52 -4.157 4.909 -0.187 1.00 72.20 H new ATOM 0 HD13 LEU A 52 -4.872 3.299 -0.442 1.00 72.20 H new ATOM 0 HD21 LEU A 52 -6.472 3.302 2.205 1.00 31.32 H new ATOM 0 HD22 LEU A 52 -5.522 1.902 1.655 1.00 31.32 H new ATOM 0 HD23 LEU A 52 -5.216 2.610 3.259 1.00 31.32 H new ATOM 812 N ILE A 53 -0.182 2.980 3.017 1.00 50.21 N ATOM 813 CA ILE A 53 1.237 2.607 3.044 1.00 72.22 C ATOM 814 C ILE A 53 1.535 1.678 4.231 1.00 31.24 C ATOM 815 O ILE A 53 2.221 0.660 4.093 1.00 43.34 O ATOM 816 CB ILE A 53 2.138 3.862 3.151 1.00 73.21 C ATOM 817 CG1 ILE A 53 1.884 4.810 1.965 1.00 5.33 C ATOM 818 CG2 ILE A 53 3.615 3.469 3.224 1.00 45.01 C ATOM 819 CD1 ILE A 53 2.624 6.129 2.064 1.00 13.43 C ATOM 0 H ILE A 53 -0.353 3.981 3.112 1.00 50.21 H new ATOM 0 HA ILE A 53 1.454 2.086 2.111 1.00 72.22 H new ATOM 0 HB ILE A 53 1.884 4.387 4.072 1.00 73.21 H new ATOM 0 HG12 ILE A 53 2.177 4.309 1.043 1.00 5.33 H new ATOM 0 HG13 ILE A 53 0.815 5.009 1.894 1.00 5.33 H new ATOM 0 HG21 ILE A 53 4.227 4.368 3.299 1.00 45.01 H new ATOM 0 HG22 ILE A 53 3.782 2.842 4.100 1.00 45.01 H new ATOM 0 HG23 ILE A 53 3.889 2.917 2.325 1.00 45.01 H new ATOM 0 HD11 ILE A 53 2.394 6.742 1.192 1.00 13.43 H new ATOM 0 HD12 ILE A 53 2.314 6.653 2.968 1.00 13.43 H new ATOM 0 HD13 ILE A 53 3.697 5.942 2.103 1.00 13.43 H new ATOM 831 N GLU A 54 1.001 2.038 5.396 1.00 44.12 N ATOM 832 CA GLU A 54 1.176 1.246 6.619 1.00 52.24 C ATOM 833 C GLU A 54 0.505 -0.129 6.491 1.00 52.42 C ATOM 834 O GLU A 54 1.007 -1.130 7.007 1.00 63.35 O ATOM 835 CB GLU A 54 0.593 2.010 7.818 1.00 4.54 C ATOM 836 CG GLU A 54 1.232 3.377 8.048 1.00 31.41 C ATOM 837 CD GLU A 54 2.713 3.285 8.371 1.00 53.41 C ATOM 838 OE1 GLU A 54 3.534 3.211 7.433 1.00 25.12 O ATOM 839 OE2 GLU A 54 3.064 3.268 9.567 1.00 1.50 O ATOM 0 H GLU A 54 0.439 2.879 5.523 1.00 44.12 H new ATOM 0 HA GLU A 54 2.243 1.085 6.775 1.00 52.24 H new ATOM 0 HB2 GLU A 54 -0.478 2.141 7.667 1.00 4.54 H new ATOM 0 HB3 GLU A 54 0.717 1.406 8.717 1.00 4.54 H new ATOM 0 HG2 GLU A 54 1.096 3.991 7.158 1.00 31.41 H new ATOM 0 HG3 GLU A 54 0.717 3.881 8.865 1.00 31.41 H new ATOM 846 N ARG A 55 -0.628 -0.166 5.796 1.00 72.03 N ATOM 847 CA ARG A 55 -1.354 -1.415 5.560 1.00 55.32 C ATOM 848 C ARG A 55 -0.559 -2.335 4.614 1.00 3.25 C ATOM 849 O ARG A 55 -0.505 -3.552 4.810 1.00 21.30 O ATOM 850 CB ARG A 55 -2.749 -1.115 4.986 1.00 71.32 C ATOM 851 CG ARG A 55 -3.699 -2.309 5.007 1.00 34.03 C ATOM 852 CD ARG A 55 -5.086 -1.947 4.482 1.00 12.11 C ATOM 853 NE ARG A 55 -5.680 -0.817 5.201 1.00 21.50 N ATOM 854 CZ ARG A 55 -6.865 -0.831 5.745 1.00 34.24 C ATOM 855 NH1 ARG A 55 -7.567 -1.919 5.787 1.00 61.21 N ATOM 856 NH2 ARG A 55 -7.332 0.249 6.275 1.00 42.33 N ATOM 0 H ARG A 55 -1.067 0.657 5.384 1.00 72.03 H new ATOM 0 HA ARG A 55 -1.475 -1.934 6.511 1.00 55.32 H new ATOM 0 HB2 ARG A 55 -3.196 -0.298 5.553 1.00 71.32 H new ATOM 0 HB3 ARG A 55 -2.641 -0.768 3.958 1.00 71.32 H new ATOM 0 HG2 ARG A 55 -3.282 -3.115 4.403 1.00 34.03 H new ATOM 0 HG3 ARG A 55 -3.784 -2.686 6.026 1.00 34.03 H new ATOM 0 HD2 ARG A 55 -5.018 -1.704 3.422 1.00 12.11 H new ATOM 0 HD3 ARG A 55 -5.741 -2.814 4.568 1.00 12.11 H new ATOM 0 HE ARG A 55 -5.130 0.038 5.281 1.00 21.50 H new ATOM 0 HH11 ARG A 55 -7.194 -2.782 5.391 1.00 61.21 H new ATOM 0 HH12 ARG A 55 -8.492 -1.913 6.216 1.00 61.21 H new ATOM 0 HH21 ARG A 55 -6.775 1.104 6.266 1.00 42.33 H new ATOM 0 HH22 ARG A 55 -8.258 0.248 6.703 1.00 42.33 H new ATOM 870 N LEU A 56 0.063 -1.739 3.594 1.00 31.23 N ATOM 871 CA LEU A 56 0.958 -2.476 2.690 1.00 15.40 C ATOM 872 C LEU A 56 2.134 -3.100 3.458 1.00 72.14 C ATOM 873 O LEU A 56 2.387 -4.303 3.354 1.00 4.01 O ATOM 874 CB LEU A 56 1.493 -1.551 1.581 1.00 63.34 C ATOM 875 CG LEU A 56 0.493 -1.201 0.464 1.00 14.24 C ATOM 876 CD1 LEU A 56 1.068 -0.125 -0.455 1.00 34.04 C ATOM 877 CD2 LEU A 56 0.124 -2.454 -0.334 1.00 1.44 C ATOM 0 H LEU A 56 -0.035 -0.748 3.371 1.00 31.23 H new ATOM 0 HA LEU A 56 0.377 -3.278 2.235 1.00 15.40 H new ATOM 0 HB2 LEU A 56 1.836 -0.624 2.040 1.00 63.34 H new ATOM 0 HB3 LEU A 56 2.365 -2.023 1.128 1.00 63.34 H new ATOM 0 HG LEU A 56 -0.414 -0.807 0.923 1.00 14.24 H new ATOM 0 HD11 LEU A 56 0.346 0.109 -1.238 1.00 34.04 H new ATOM 0 HD12 LEU A 56 1.278 0.774 0.124 1.00 34.04 H new ATOM 0 HD13 LEU A 56 1.990 -0.489 -0.908 1.00 34.04 H new ATOM 0 HD21 LEU A 56 -0.584 -2.190 -1.120 1.00 1.44 H new ATOM 0 HD22 LEU A 56 1.023 -2.878 -0.782 1.00 1.44 H new ATOM 0 HD23 LEU A 56 -0.330 -3.188 0.331 1.00 1.44 H new ATOM 889 N ARG A 57 2.852 -2.277 4.228 1.00 2.11 N ATOM 890 CA ARG A 57 3.993 -2.761 5.015 1.00 71.11 C ATOM 891 C ARG A 57 3.576 -3.886 5.976 1.00 43.55 C ATOM 892 O ARG A 57 4.242 -4.918 6.062 1.00 43.33 O ATOM 893 CB ARG A 57 4.645 -1.614 5.807 1.00 15.30 C ATOM 894 CG ARG A 57 5.190 -0.479 4.941 1.00 60.14 C ATOM 895 CD ARG A 57 6.089 0.469 5.739 1.00 54.42 C ATOM 896 NE ARG A 57 5.410 1.051 6.900 1.00 50.15 N ATOM 897 CZ ARG A 57 5.666 0.734 8.146 1.00 32.23 C ATOM 898 NH1 ARG A 57 6.538 -0.182 8.433 1.00 75.04 N ATOM 899 NH2 ARG A 57 5.049 1.338 9.104 1.00 64.03 N ATOM 0 H ARG A 57 2.666 -1.279 4.324 1.00 2.11 H new ATOM 0 HA ARG A 57 4.722 -3.161 4.310 1.00 71.11 H new ATOM 0 HB2 ARG A 57 3.911 -1.205 6.501 1.00 15.30 H new ATOM 0 HB3 ARG A 57 5.459 -2.020 6.407 1.00 15.30 H new ATOM 0 HG2 ARG A 57 5.754 -0.898 4.107 1.00 60.14 H new ATOM 0 HG3 ARG A 57 4.359 0.083 4.514 1.00 60.14 H new ATOM 0 HD2 ARG A 57 6.973 -0.073 6.075 1.00 54.42 H new ATOM 0 HD3 ARG A 57 6.435 1.271 5.086 1.00 54.42 H new ATOM 0 HE ARG A 57 4.689 1.751 6.727 1.00 50.15 H new ATOM 0 HH11 ARG A 57 7.035 -0.666 7.685 1.00 75.04 H new ATOM 0 HH12 ARG A 57 6.727 -0.419 9.407 1.00 75.04 H new ATOM 0 HH21 ARG A 57 4.362 2.062 8.892 1.00 64.03 H new ATOM 0 HH22 ARG A 57 5.248 1.092 10.074 1.00 64.03 H new ATOM 913 N ALA A 58 2.461 -3.682 6.678 1.00 33.54 N ATOM 914 CA ALA A 58 1.951 -4.670 7.639 1.00 51.03 C ATOM 915 C ALA A 58 1.629 -6.017 6.969 1.00 2.05 C ATOM 916 O ALA A 58 1.800 -7.079 7.573 1.00 21.23 O ATOM 917 CB ALA A 58 0.715 -4.122 8.348 1.00 30.44 C ATOM 0 H ALA A 58 1.890 -2.840 6.601 1.00 33.54 H new ATOM 0 HA ALA A 58 2.738 -4.852 8.371 1.00 51.03 H new ATOM 0 HB1 ALA A 58 0.345 -4.862 9.058 1.00 30.44 H new ATOM 0 HB2 ALA A 58 0.976 -3.207 8.880 1.00 30.44 H new ATOM 0 HB3 ALA A 58 -0.060 -3.905 7.613 1.00 30.44 H new ATOM 923 N TYR A 59 1.160 -5.968 5.722 1.00 23.23 N ATOM 924 CA TYR A 59 0.831 -7.183 4.965 1.00 63.43 C ATOM 925 C TYR A 59 2.099 -7.901 4.469 1.00 24.41 C ATOM 926 O TYR A 59 2.296 -9.093 4.726 1.00 72.33 O ATOM 927 CB TYR A 59 -0.074 -6.833 3.774 1.00 52.43 C ATOM 928 CG TYR A 59 -0.516 -8.038 2.962 1.00 54.54 C ATOM 929 CD1 TYR A 59 -1.656 -8.755 3.313 1.00 71.42 C ATOM 930 CD2 TYR A 59 0.206 -8.462 1.849 1.00 14.34 C ATOM 931 CE1 TYR A 59 -2.064 -9.853 2.580 1.00 34.44 C ATOM 932 CE2 TYR A 59 -0.196 -9.557 1.111 1.00 11.40 C ATOM 933 CZ TYR A 59 -1.329 -10.251 1.480 1.00 72.03 C ATOM 934 OH TYR A 59 -1.732 -11.343 0.743 1.00 74.22 O ATOM 0 H TYR A 59 0.998 -5.100 5.211 1.00 23.23 H new ATOM 0 HA TYR A 59 0.303 -7.861 5.635 1.00 63.43 H new ATOM 0 HB2 TYR A 59 -0.957 -6.312 4.142 1.00 52.43 H new ATOM 0 HB3 TYR A 59 0.455 -6.140 3.119 1.00 52.43 H new ATOM 0 HD1 TYR A 59 -2.232 -8.448 4.173 1.00 71.42 H new ATOM 0 HD2 TYR A 59 1.096 -7.924 1.558 1.00 14.34 H new ATOM 0 HE1 TYR A 59 -2.952 -10.397 2.865 1.00 34.44 H new ATOM 0 HE2 TYR A 59 0.374 -9.869 0.248 1.00 11.40 H new ATOM 0 HH TYR A 59 -1.106 -11.487 0.003 1.00 74.22 H new ATOM 944 N GLN A 60 2.957 -7.169 3.758 1.00 61.42 N ATOM 945 CA GLN A 60 4.184 -7.741 3.185 1.00 73.31 C ATOM 946 C GLN A 60 5.100 -8.307 4.289 1.00 44.42 C ATOM 947 O GLN A 60 5.792 -9.306 4.087 1.00 32.14 O ATOM 948 CB GLN A 60 4.908 -6.669 2.349 1.00 10.33 C ATOM 949 CG GLN A 60 5.998 -7.203 1.414 1.00 41.24 C ATOM 950 CD GLN A 60 7.369 -7.305 2.062 1.00 20.55 C ATOM 951 OE1 GLN A 60 7.710 -6.541 2.959 1.00 64.32 O ATOM 952 NE2 GLN A 60 8.175 -8.238 1.597 1.00 30.44 N ATOM 0 H GLN A 60 2.828 -6.176 3.563 1.00 61.42 H new ATOM 0 HA GLN A 60 3.918 -8.573 2.533 1.00 73.31 H new ATOM 0 HB2 GLN A 60 4.169 -6.135 1.752 1.00 10.33 H new ATOM 0 HB3 GLN A 60 5.356 -5.943 3.027 1.00 10.33 H new ATOM 0 HG2 GLN A 60 5.703 -8.188 1.054 1.00 41.24 H new ATOM 0 HG3 GLN A 60 6.066 -6.552 0.542 1.00 41.24 H new ATOM 0 HE21 GLN A 60 7.861 -8.858 0.850 1.00 30.44 H new ATOM 0 HE22 GLN A 60 9.113 -8.341 1.984 1.00 30.44 H new ATOM 961 N ASP A 61 5.068 -7.672 5.460 1.00 1.15 N ATOM 962 CA ASP A 61 5.799 -8.142 6.645 1.00 55.34 C ATOM 963 C ASP A 61 5.397 -9.581 7.037 1.00 70.53 C ATOM 964 O ASP A 61 6.202 -10.334 7.585 1.00 31.41 O ATOM 965 CB ASP A 61 5.526 -7.172 7.803 1.00 54.14 C ATOM 966 CG ASP A 61 6.132 -7.615 9.126 1.00 23.50 C ATOM 967 OD1 ASP A 61 7.316 -7.311 9.378 1.00 34.22 O ATOM 968 OD2 ASP A 61 5.411 -8.246 9.933 1.00 32.13 O ATOM 0 H ASP A 61 4.535 -6.817 5.618 1.00 1.15 H new ATOM 0 HA ASP A 61 6.864 -8.165 6.415 1.00 55.34 H new ATOM 0 HB2 ASP A 61 5.921 -6.190 7.543 1.00 54.14 H new ATOM 0 HB3 ASP A 61 4.449 -7.061 7.926 1.00 54.14 H new ATOM 973 N GLN A 62 4.148 -9.954 6.747 1.00 62.22 N ATOM 974 CA GLN A 62 3.618 -11.278 7.114 1.00 12.35 C ATOM 975 C GLN A 62 4.063 -12.373 6.124 1.00 23.04 C ATOM 976 O GLN A 62 4.300 -13.518 6.512 1.00 12.01 O ATOM 977 CB GLN A 62 2.083 -11.224 7.179 1.00 42.13 C ATOM 978 CG GLN A 62 1.548 -10.151 8.121 1.00 51.33 C ATOM 979 CD GLN A 62 0.032 -10.045 8.115 1.00 64.33 C ATOM 980 OE1 GLN A 62 -0.679 -11.025 7.910 1.00 44.25 O ATOM 981 NE2 GLN A 62 -0.472 -8.849 8.333 1.00 52.33 N ATOM 0 H GLN A 62 3.480 -9.359 6.258 1.00 62.22 H new ATOM 0 HA GLN A 62 4.022 -11.536 8.093 1.00 12.35 H new ATOM 0 HB2 GLN A 62 1.692 -11.044 6.178 1.00 42.13 H new ATOM 0 HB3 GLN A 62 1.707 -12.196 7.498 1.00 42.13 H new ATOM 0 HG2 GLN A 62 1.886 -10.366 9.135 1.00 51.33 H new ATOM 0 HG3 GLN A 62 1.973 -9.187 7.841 1.00 51.33 H new ATOM 0 HE21 GLN A 62 0.148 -8.057 8.500 1.00 52.33 H new ATOM 0 HE22 GLN A 62 -1.483 -8.714 8.335 1.00 52.33 H new