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= 0.447 X(o=0.45,f=0) USER MOD Single : A 29 MET CE :methyl -175:sc= -0.592 (180deg=-0.697) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -158:sc= 0.0377 (180deg=4.2e-05) USER MOD Single : A 36 GLN : amide:sc= -1.36 K(o=-1.4,f=-0.086) 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 -79:sc= 1.19 USER MOD Single : A 49 LYS NZ :NH3+ -169:sc= 0.0311 (180deg=-0.136) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 71:sc= 0.367 USER MOD Single : A 60 GLN : amide:sc= -0.244 X(o=-0.24,f=-0.5) USER MOD Single : A 62 GLN : amide:sc= 0.103 X(o=0.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.417 -7.094 0.359 1.00 41.15 N ATOM 314 CA LEU A 22 6.384 -5.705 0.802 1.00 75.51 C ATOM 315 C LEU A 22 7.785 -5.224 1.154 1.00 72.45 C ATOM 316 O LEU A 22 8.562 -5.955 1.767 1.00 65.04 O ATOM 317 CB LEU A 22 5.463 -5.556 2.018 1.00 75.41 C ATOM 318 CG LEU A 22 3.994 -5.904 1.776 1.00 12.14 C ATOM 319 CD1 LEU A 22 3.215 -5.814 3.077 1.00 71.01 C ATOM 320 CD2 LEU A 22 3.385 -4.980 0.730 1.00 53.03 C ATOM 0 HA LEU A 22 5.997 -5.095 -0.014 1.00 75.51 H new ATOM 0 HB2 LEU A 22 5.842 -6.191 2.819 1.00 75.41 H new ATOM 0 HB3 LEU A 22 5.521 -4.527 2.372 1.00 75.41 H new ATOM 0 HG LEU A 22 3.939 -6.926 1.401 1.00 12.14 H new ATOM 0 HD11 LEU A 22 2.170 -6.064 2.893 1.00 71.01 H new ATOM 0 HD12 LEU A 22 3.633 -6.513 3.801 1.00 71.01 H new ATOM 0 HD13 LEU A 22 3.282 -4.800 3.472 1.00 71.01 H new ATOM 0 HD21 LEU A 22 2.340 -5.246 0.574 1.00 53.03 H new ATOM 0 HD22 LEU A 22 3.449 -3.948 1.075 1.00 53.03 H new ATOM 0 HD23 LEU A 22 3.930 -5.084 -0.208 1.00 53.03 H new ATOM 332 N PRO A 23 8.135 -3.995 0.743 1.00 13.42 N ATOM 333 CA PRO A 23 9.412 -3.383 1.108 1.00 33.21 C ATOM 334 C PRO A 23 9.424 -2.933 2.568 1.00 52.13 C ATOM 335 O PRO A 23 8.374 -2.828 3.202 1.00 64.50 O ATOM 336 CB PRO A 23 9.507 -2.177 0.172 1.00 61.43 C ATOM 337 CG PRO A 23 8.093 -1.824 -0.140 1.00 43.42 C ATOM 338 CD PRO A 23 7.321 -3.116 -0.119 1.00 74.31 C ATOM 0 HA PRO A 23 10.248 -4.075 1.010 1.00 33.21 H new ATOM 0 HB2 PRO A 23 10.026 -1.346 0.649 1.00 61.43 H new ATOM 0 HB3 PRO A 23 10.062 -2.422 -0.733 1.00 61.43 H new ATOM 0 HG2 PRO A 23 7.696 -1.122 0.594 1.00 43.42 H new ATOM 0 HG3 PRO A 23 8.018 -1.342 -1.115 1.00 43.42 H new ATOM 0 HD2 PRO A 23 6.318 -2.977 0.284 1.00 74.31 H new ATOM 0 HD3 PRO A 23 7.207 -3.531 -1.120 1.00 74.31 H new ATOM 346 N ALA A 24 10.608 -2.654 3.097 1.00 40.21 N ATOM 347 CA ALA A 24 10.737 -2.238 4.490 1.00 70.05 C ATOM 348 C ALA A 24 10.396 -0.760 4.654 1.00 71.43 C ATOM 349 O ALA A 24 10.276 -0.252 5.767 1.00 34.33 O ATOM 350 CB ALA A 24 12.144 -2.521 5.000 1.00 11.32 C ATOM 0 H ALA A 24 11.490 -2.707 2.587 1.00 40.21 H new ATOM 0 HA ALA A 24 10.028 -2.815 5.083 1.00 70.05 H new ATOM 0 HB1 ALA A 24 12.224 -2.205 6.040 1.00 11.32 H new ATOM 0 HB2 ALA A 24 12.349 -3.589 4.928 1.00 11.32 H new ATOM 0 HB3 ALA A 24 12.867 -1.971 4.397 1.00 11.32 H new ATOM 356 N ASN A 25 10.217 -0.077 3.536 1.00 74.45 N ATOM 357 CA ASN A 25 9.963 1.360 3.546 1.00 13.32 C ATOM 358 C ASN A 25 8.471 1.673 3.477 1.00 53.43 C ATOM 359 O ASN A 25 8.095 2.772 3.089 1.00 64.43 O ATOM 360 CB ASN A 25 10.674 2.027 2.366 1.00 64.43 C ATOM 361 CG ASN A 25 12.180 2.065 2.524 1.00 15.34 C ATOM 362 OD1 ASN A 25 12.879 1.113 2.179 1.00 43.54 O ATOM 363 ND2 ASN A 25 12.694 3.176 3.020 1.00 5.33 N ATOM 0 H ASN A 25 10.242 -0.493 2.605 1.00 74.45 H new ATOM 0 HA ASN A 25 10.350 1.753 4.486 1.00 13.32 H new ATOM 0 HB2 ASN A 25 10.424 1.492 1.450 1.00 64.43 H new ATOM 0 HB3 ASN A 25 10.301 3.045 2.253 1.00 64.43 H new ATOM 0 HD21 ASN A 25 13.704 3.267 3.128 1.00 5.33 H new ATOM 0 HD22 ASN A 25 12.081 3.943 3.295 1.00 5.33 H new ATOM 370 N LEU A 26 7.632 0.726 3.889 1.00 63.02 N ATOM 371 CA LEU A 26 6.174 0.888 3.795 1.00 5.02 C ATOM 372 C LEU A 26 5.694 2.208 4.401 1.00 41.10 C ATOM 373 O LEU A 26 4.905 2.929 3.792 1.00 64.21 O ATOM 374 CB LEU A 26 5.460 -0.276 4.486 1.00 11.52 C ATOM 375 CG LEU A 26 5.577 -1.628 3.781 1.00 72.00 C ATOM 376 CD1 LEU A 26 4.872 -2.708 4.584 1.00 43.13 C ATOM 377 CD2 LEU A 26 4.997 -1.547 2.375 1.00 53.24 C ATOM 0 H LEU A 26 7.931 -0.162 4.291 1.00 63.02 H new ATOM 0 HA LEU A 26 5.928 0.897 2.733 1.00 5.02 H new ATOM 0 HB2 LEU A 26 5.858 -0.376 5.496 1.00 11.52 H new ATOM 0 HB3 LEU A 26 4.403 -0.026 4.583 1.00 11.52 H new ATOM 0 HG LEU A 26 6.633 -1.887 3.705 1.00 72.00 H new ATOM 0 HD11 LEU A 26 4.965 -3.664 4.068 1.00 43.13 H new ATOM 0 HD12 LEU A 26 5.327 -2.783 5.572 1.00 43.13 H new ATOM 0 HD13 LEU A 26 3.817 -2.453 4.689 1.00 43.13 H new ATOM 0 HD21 LEU A 26 5.088 -2.518 1.887 1.00 53.24 H new ATOM 0 HD22 LEU A 26 3.945 -1.266 2.431 1.00 53.24 H new ATOM 0 HD23 LEU A 26 5.542 -0.799 1.799 1.00 53.24 H new ATOM 389 N ASP A 27 6.174 2.527 5.594 1.00 1.45 N ATOM 390 CA ASP A 27 5.742 3.742 6.281 1.00 52.42 C ATOM 391 C ASP A 27 6.536 4.955 5.800 1.00 21.40 C ATOM 392 O ASP A 27 6.048 6.088 5.834 1.00 23.10 O ATOM 393 CB ASP A 27 5.897 3.575 7.795 1.00 11.40 C ATOM 394 CG ASP A 27 5.359 4.763 8.572 1.00 11.22 C ATOM 395 OD1 ASP A 27 4.155 5.063 8.448 1.00 71.32 O ATOM 396 OD2 ASP A 27 6.136 5.393 9.316 1.00 42.41 O ATOM 0 H ASP A 27 6.857 1.969 6.106 1.00 1.45 H new ATOM 0 HA ASP A 27 4.691 3.910 6.047 1.00 52.42 H new ATOM 0 HB2 ASP A 27 5.376 2.672 8.112 1.00 11.40 H new ATOM 0 HB3 ASP A 27 6.951 3.436 8.035 1.00 11.40 H new ATOM 401 N ASP A 28 7.748 4.696 5.325 1.00 43.01 N ATOM 402 CA ASP A 28 8.663 5.751 4.895 1.00 72.11 C ATOM 403 C ASP A 28 8.288 6.280 3.513 1.00 23.40 C ATOM 404 O ASP A 28 8.440 7.471 3.227 1.00 24.34 O ATOM 405 CB ASP A 28 10.099 5.218 4.889 1.00 53.32 C ATOM 406 CG ASP A 28 11.113 6.251 4.444 1.00 23.43 C ATOM 407 OD1 ASP A 28 11.139 7.357 5.022 1.00 53.11 O ATOM 408 OD2 ASP A 28 11.899 5.958 3.521 1.00 42.24 O ATOM 0 H ASP A 28 8.125 3.753 5.226 1.00 43.01 H new ATOM 0 HA ASP A 28 8.588 6.580 5.599 1.00 72.11 H new ATOM 0 HB2 ASP A 28 10.356 4.872 5.890 1.00 53.32 H new ATOM 0 HB3 ASP A 28 10.157 4.353 4.229 1.00 53.32 H new ATOM 413 N MET A 29 7.790 5.387 2.666 1.00 74.23 N ATOM 414 CA MET A 29 7.367 5.744 1.317 1.00 14.22 C ATOM 415 C MET A 29 6.233 6.763 1.359 1.00 54.25 C ATOM 416 O MET A 29 5.478 6.833 2.332 1.00 55.34 O ATOM 417 CB MET A 29 6.929 4.493 0.548 1.00 74.12 C ATOM 418 CG MET A 29 8.087 3.591 0.143 1.00 12.31 C ATOM 419 SD MET A 29 7.554 1.946 -0.379 1.00 32.32 S ATOM 420 CE MET A 29 6.457 2.348 -1.734 1.00 22.12 C ATOM 0 H MET A 29 7.668 4.400 2.893 1.00 74.23 H new ATOM 0 HA MET A 29 8.214 6.195 0.800 1.00 14.22 H new ATOM 0 HB2 MET A 29 6.233 3.923 1.164 1.00 74.12 H new ATOM 0 HB3 MET A 29 6.386 4.798 -0.347 1.00 74.12 H new ATOM 0 HG2 MET A 29 8.640 4.062 -0.670 1.00 12.31 H new ATOM 0 HG3 MET A 29 8.775 3.494 0.983 1.00 12.31 H new ATOM 0 HE1 MET A 29 5.982 1.438 -2.100 1.00 22.12 H new ATOM 0 HE2 MET A 29 5.692 3.043 -1.389 1.00 22.12 H new ATOM 0 HE3 MET A 29 7.028 2.808 -2.540 1.00 22.12 H new ATOM 430 N LYS A 30 6.117 7.545 0.298 1.00 31.53 N ATOM 431 CA LYS A 30 5.141 8.624 0.249 1.00 51.42 C ATOM 432 C LYS A 30 3.762 8.090 -0.105 1.00 52.45 C ATOM 433 O LYS A 30 3.622 6.941 -0.531 1.00 53.01 O ATOM 434 CB LYS A 30 5.551 9.700 -0.770 1.00 43.04 C ATOM 435 CG LYS A 30 6.878 10.383 -0.469 1.00 35.24 C ATOM 436 CD LYS A 30 8.068 9.548 -0.916 1.00 5.31 C ATOM 437 CE LYS A 30 9.381 10.198 -0.516 1.00 10.11 C ATOM 438 NZ LYS A 30 10.555 9.427 -1.004 1.00 51.34 N ATOM 0 H LYS A 30 6.687 7.453 -0.543 1.00 31.53 H new ATOM 0 HA LYS A 30 5.106 9.076 1.240 1.00 51.42 H new ATOM 0 HB2 LYS A 30 5.608 9.243 -1.758 1.00 43.04 H new ATOM 0 HB3 LYS A 30 4.769 10.458 -0.814 1.00 43.04 H new ATOM 0 HG2 LYS A 30 6.908 11.351 -0.968 1.00 35.24 H new ATOM 0 HG3 LYS A 30 6.952 10.574 0.602 1.00 35.24 H new ATOM 0 HD2 LYS A 30 8.003 8.553 -0.475 1.00 5.31 H new ATOM 0 HD3 LYS A 30 8.038 9.419 -1.998 1.00 5.31 H new ATOM 0 HE2 LYS A 30 9.421 11.211 -0.916 1.00 10.11 H new ATOM 0 HE3 LYS A 30 9.428 10.282 0.570 1.00 10.11 H new ATOM 0 HZ1 LYS A 30 11.431 9.905 -0.710 1.00 51.34 H new ATOM 0 HZ2 LYS A 30 10.532 8.468 -0.602 1.00 51.34 H new ATOM 0 HZ3 LYS A 30 10.525 9.368 -2.042 1.00 51.34 H new ATOM 452 N VAL A 31 2.749 8.935 0.069 1.00 24.11 N ATOM 453 CA VAL A 31 1.374 8.583 -0.268 1.00 32.21 C ATOM 454 C VAL A 31 1.279 8.101 -1.712 1.00 3.33 C ATOM 455 O VAL A 31 0.661 7.074 -1.996 1.00 62.01 O ATOM 456 CB VAL A 31 0.424 9.785 -0.064 1.00 3.23 C ATOM 457 CG1 VAL A 31 -1.012 9.414 -0.409 1.00 40.43 C ATOM 458 CG2 VAL A 31 0.514 10.296 1.365 1.00 34.02 C ATOM 0 H VAL A 31 2.858 9.877 0.445 1.00 24.11 H new ATOM 0 HA VAL A 31 1.070 7.778 0.401 1.00 32.21 H new ATOM 0 HB VAL A 31 0.737 10.581 -0.740 1.00 3.23 H new ATOM 0 HG11 VAL A 31 -1.658 10.279 -0.256 1.00 40.43 H new ATOM 0 HG12 VAL A 31 -1.066 9.100 -1.451 1.00 40.43 H new ATOM 0 HG13 VAL A 31 -1.341 8.597 0.233 1.00 40.43 H new ATOM 0 HG21 VAL A 31 -0.161 11.142 1.492 1.00 34.02 H new ATOM 0 HG22 VAL A 31 0.232 9.500 2.054 1.00 34.02 H new ATOM 0 HG23 VAL A 31 1.536 10.612 1.575 1.00 34.02 H new ATOM 468 N ALA A 32 1.920 8.838 -2.613 1.00 20.41 N ATOM 469 CA ALA A 32 1.926 8.489 -4.026 1.00 61.41 C ATOM 470 C ALA A 32 2.601 7.142 -4.254 1.00 63.14 C ATOM 471 O ALA A 32 2.095 6.310 -5.007 1.00 54.51 O ATOM 472 CB ALA A 32 2.621 9.574 -4.834 1.00 10.24 C ATOM 0 H ALA A 32 2.444 9.684 -2.387 1.00 20.41 H new ATOM 0 HA ALA A 32 0.892 8.409 -4.361 1.00 61.41 H new ATOM 0 HB1 ALA A 32 2.618 9.300 -5.889 1.00 10.24 H new ATOM 0 HB2 ALA A 32 2.094 10.519 -4.703 1.00 10.24 H new ATOM 0 HB3 ALA A 32 3.650 9.682 -4.490 1.00 10.24 H new ATOM 478 N GLU A 33 3.724 6.923 -3.576 1.00 71.55 N ATOM 479 CA GLU A 33 4.495 5.693 -3.731 1.00 43.10 C ATOM 480 C GLU A 33 3.670 4.473 -3.333 1.00 25.41 C ATOM 481 O GLU A 33 3.751 3.420 -3.971 1.00 41.34 O ATOM 482 CB GLU A 33 5.768 5.750 -2.883 1.00 71.13 C ATOM 483 CG GLU A 33 6.608 6.993 -3.120 1.00 2.14 C ATOM 484 CD GLU A 33 7.007 7.161 -4.568 1.00 72.44 C ATOM 485 OE1 GLU A 33 8.023 6.562 -4.980 1.00 20.32 O ATOM 486 OE2 GLU A 33 6.315 7.901 -5.292 1.00 63.32 O ATOM 0 H GLU A 33 4.122 7.585 -2.910 1.00 71.55 H new ATOM 0 HA GLU A 33 4.766 5.602 -4.783 1.00 43.10 H new ATOM 0 HB2 GLU A 33 5.494 5.704 -1.829 1.00 71.13 H new ATOM 0 HB3 GLU A 33 6.373 4.868 -3.094 1.00 71.13 H new ATOM 0 HG2 GLU A 33 6.049 7.871 -2.797 1.00 2.14 H new ATOM 0 HG3 GLU A 33 7.506 6.943 -2.504 1.00 2.14 H new ATOM 493 N LEU A 34 2.879 4.622 -2.277 1.00 2.44 N ATOM 494 CA LEU A 34 2.042 3.534 -1.790 1.00 72.50 C ATOM 495 C LEU A 34 0.894 3.261 -2.758 1.00 1.11 C ATOM 496 O LEU A 34 0.505 2.112 -2.971 1.00 65.31 O ATOM 497 CB LEU A 34 1.495 3.861 -0.399 1.00 44.52 C ATOM 498 CG LEU A 34 2.557 4.080 0.681 1.00 3.24 C ATOM 499 CD1 LEU A 34 1.902 4.447 2.002 1.00 13.44 C ATOM 500 CD2 LEU A 34 3.420 2.837 0.840 1.00 3.44 C ATOM 0 H LEU A 34 2.800 5.487 -1.742 1.00 2.44 H new ATOM 0 HA LEU A 34 2.656 2.636 -1.722 1.00 72.50 H new ATOM 0 HB2 LEU A 34 0.880 4.758 -0.469 1.00 44.52 H new ATOM 0 HB3 LEU A 34 0.840 3.049 -0.083 1.00 44.52 H new ATOM 0 HG LEU A 34 3.198 4.906 0.373 1.00 3.24 H new ATOM 0 HD11 LEU A 34 2.671 4.599 2.759 1.00 13.44 H new ATOM 0 HD12 LEU A 34 1.326 5.364 1.880 1.00 13.44 H new ATOM 0 HD13 LEU A 34 1.239 3.641 2.315 1.00 13.44 H new ATOM 0 HD21 LEU A 34 4.170 3.011 1.612 1.00 3.44 H new ATOM 0 HD22 LEU A 34 2.793 1.993 1.127 1.00 3.44 H new ATOM 0 HD23 LEU A 34 3.917 2.616 -0.105 1.00 3.44 H new ATOM 512 N LYS A 35 0.363 4.320 -3.356 1.00 11.53 N ATOM 513 CA LYS A 35 -0.717 4.180 -4.323 1.00 3.11 C ATOM 514 C LYS A 35 -0.195 3.601 -5.635 1.00 3.34 C ATOM 515 O LYS A 35 -0.946 2.976 -6.387 1.00 32.44 O ATOM 516 CB LYS A 35 -1.419 5.520 -4.557 1.00 10.04 C ATOM 517 CG LYS A 35 -2.160 6.019 -3.328 1.00 43.00 C ATOM 518 CD LYS A 35 -3.022 7.231 -3.640 1.00 22.12 C ATOM 519 CE LYS A 35 -3.825 7.663 -2.423 1.00 45.55 C ATOM 520 NZ LYS A 35 -4.909 8.619 -2.779 1.00 63.44 N ATOM 0 H LYS A 35 0.661 5.281 -3.189 1.00 11.53 H new ATOM 0 HA LYS A 35 -1.450 3.485 -3.914 1.00 3.11 H new ATOM 0 HB2 LYS A 35 -0.681 6.264 -4.858 1.00 10.04 H new ATOM 0 HB3 LYS A 35 -2.123 5.417 -5.383 1.00 10.04 H new ATOM 0 HG2 LYS A 35 -2.787 5.220 -2.932 1.00 43.00 H new ATOM 0 HG3 LYS A 35 -1.441 6.275 -2.550 1.00 43.00 H new ATOM 0 HD2 LYS A 35 -2.390 8.054 -3.973 1.00 22.12 H new ATOM 0 HD3 LYS A 35 -3.699 6.997 -4.461 1.00 22.12 H new ATOM 0 HE2 LYS A 35 -4.259 6.785 -1.945 1.00 45.55 H new ATOM 0 HE3 LYS A 35 -3.159 8.126 -1.695 1.00 45.55 H new ATOM 0 HZ1 LYS A 35 -5.181 9.165 -1.937 1.00 63.44 H new ATOM 0 HZ2 LYS A 35 -4.571 9.268 -3.518 1.00 63.44 H new ATOM 0 HZ3 LYS A 35 -5.734 8.093 -3.131 1.00 63.44 H new ATOM 534 N GLN A 36 1.093 3.802 -5.902 1.00 31.03 N ATOM 535 CA GLN A 36 1.745 3.170 -7.044 1.00 2.01 C ATOM 536 C GLN A 36 1.723 1.656 -6.877 1.00 32.24 C ATOM 537 O GLN A 36 1.518 0.918 -7.837 1.00 43.51 O ATOM 538 CB GLN A 36 3.186 3.663 -7.194 1.00 5.33 C ATOM 539 CG GLN A 36 3.292 5.115 -7.639 1.00 23.20 C ATOM 540 CD GLN A 36 2.818 5.340 -9.064 1.00 71.41 C ATOM 541 OE1 GLN A 36 2.278 6.393 -9.393 1.00 70.43 O ATOM 542 NE2 GLN A 36 3.040 4.363 -9.930 1.00 0.30 N ATOM 0 H GLN A 36 1.705 4.397 -5.343 1.00 31.03 H new ATOM 0 HA GLN A 36 1.199 3.441 -7.947 1.00 2.01 H new ATOM 0 HB2 GLN A 36 3.702 3.546 -6.241 1.00 5.33 H new ATOM 0 HB3 GLN A 36 3.703 3.032 -7.917 1.00 5.33 H new ATOM 0 HG2 GLN A 36 2.705 5.739 -6.965 1.00 23.20 H new ATOM 0 HG3 GLN A 36 4.329 5.440 -7.552 1.00 23.20 H new ATOM 0 HE21 GLN A 36 3.491 3.501 -9.622 1.00 0.30 H new ATOM 0 HE22 GLN A 36 2.760 4.472 -10.905 1.00 0.30 H new ATOM 551 N GLU A 37 1.924 1.208 -5.644 1.00 44.35 N ATOM 552 CA GLU A 37 1.825 -0.208 -5.317 1.00 22.41 C ATOM 553 C GLU A 37 0.401 -0.700 -5.525 1.00 2.14 C ATOM 554 O GLU A 37 0.175 -1.717 -6.176 1.00 54.01 O ATOM 555 CB GLU A 37 2.252 -0.453 -3.867 1.00 30.41 C ATOM 556 CG GLU A 37 3.754 -0.428 -3.657 1.00 1.32 C ATOM 557 CD GLU A 37 4.425 -1.695 -4.148 1.00 1.53 C ATOM 558 OE1 GLU A 37 3.895 -2.338 -5.076 1.00 33.32 O ATOM 559 OE2 GLU A 37 5.483 -2.066 -3.597 1.00 53.50 O ATOM 0 H GLU A 37 2.157 1.807 -4.852 1.00 44.35 H new ATOM 0 HA GLU A 37 2.492 -0.760 -5.979 1.00 22.41 H new ATOM 0 HB2 GLU A 37 1.793 0.304 -3.230 1.00 30.41 H new ATOM 0 HB3 GLU A 37 1.866 -1.419 -3.543 1.00 30.41 H new ATOM 0 HG2 GLU A 37 4.177 0.430 -4.179 1.00 1.32 H new ATOM 0 HG3 GLU A 37 3.968 -0.294 -2.597 1.00 1.32 H new ATOM 566 N LEU A 38 -0.556 0.048 -4.989 1.00 11.15 N ATOM 567 CA LEU A 38 -1.965 -0.322 -5.064 1.00 61.35 C ATOM 568 C LEU A 38 -2.418 -0.509 -6.508 1.00 24.21 C ATOM 569 O LEU A 38 -3.005 -1.535 -6.851 1.00 13.34 O ATOM 570 CB LEU A 38 -2.834 0.740 -4.382 1.00 10.41 C ATOM 571 CG LEU A 38 -2.566 0.937 -2.888 1.00 3.15 C ATOM 572 CD1 LEU A 38 -3.410 2.069 -2.344 1.00 51.34 C ATOM 573 CD2 LEU A 38 -2.842 -0.341 -2.110 1.00 11.43 C ATOM 0 H LEU A 38 -0.380 0.922 -4.493 1.00 11.15 H new ATOM 0 HA LEU A 38 -2.082 -1.273 -4.544 1.00 61.35 H new ATOM 0 HB2 LEU A 38 -2.683 1.692 -4.891 1.00 10.41 H new ATOM 0 HB3 LEU A 38 -3.882 0.470 -4.515 1.00 10.41 H new ATOM 0 HG LEU A 38 -1.513 1.191 -2.767 1.00 3.15 H new ATOM 0 HD11 LEU A 38 -3.207 2.196 -1.281 1.00 51.34 H new ATOM 0 HD12 LEU A 38 -3.166 2.991 -2.872 1.00 51.34 H new ATOM 0 HD13 LEU A 38 -4.465 1.837 -2.487 1.00 51.34 H new ATOM 0 HD21 LEU A 38 -2.643 -0.173 -1.052 1.00 11.43 H new ATOM 0 HD22 LEU A 38 -3.885 -0.629 -2.242 1.00 11.43 H new ATOM 0 HD23 LEU A 38 -2.196 -1.138 -2.478 1.00 11.43 H new ATOM 585 N LYS A 39 -2.124 0.474 -7.353 1.00 51.04 N ATOM 586 CA LYS A 39 -2.567 0.444 -8.746 1.00 41.30 C ATOM 587 C LYS A 39 -1.931 -0.722 -9.510 1.00 42.42 C ATOM 588 O LYS A 39 -2.495 -1.210 -10.489 1.00 45.02 O ATOM 589 CB LYS A 39 -2.251 1.778 -9.441 1.00 3.42 C ATOM 590 CG LYS A 39 -0.764 2.044 -9.631 1.00 42.54 C ATOM 591 CD LYS A 39 -0.493 3.466 -10.103 1.00 23.12 C ATOM 592 CE LYS A 39 -1.190 3.775 -11.421 1.00 51.21 C ATOM 593 NZ LYS A 39 -0.853 5.139 -11.915 1.00 40.11 N ATOM 0 H LYS A 39 -1.582 1.300 -7.100 1.00 51.04 H new ATOM 0 HA LYS A 39 -3.647 0.295 -8.748 1.00 41.30 H new ATOM 0 HB2 LYS A 39 -2.739 1.792 -10.416 1.00 3.42 H new ATOM 0 HB3 LYS A 39 -2.683 2.591 -8.857 1.00 3.42 H new ATOM 0 HG2 LYS A 39 -0.242 1.869 -8.691 1.00 42.54 H new ATOM 0 HG3 LYS A 39 -0.360 1.338 -10.357 1.00 42.54 H new ATOM 0 HD2 LYS A 39 -0.829 4.170 -9.342 1.00 23.12 H new ATOM 0 HD3 LYS A 39 0.581 3.610 -10.219 1.00 23.12 H new ATOM 0 HE2 LYS A 39 -0.901 3.036 -12.168 1.00 51.21 H new ATOM 0 HE3 LYS A 39 -2.269 3.691 -11.291 1.00 51.21 H new ATOM 0 HZ1 LYS A 39 -1.346 5.314 -12.814 1.00 40.11 H new ATOM 0 HZ2 LYS A 39 -1.152 5.846 -11.213 1.00 40.11 H new ATOM 0 HZ3 LYS A 39 0.174 5.211 -12.063 1.00 40.11 H new ATOM 607 N LEU A 40 -0.763 -1.166 -9.060 1.00 60.05 N ATOM 608 CA LEU A 40 -0.067 -2.275 -9.702 1.00 11.20 C ATOM 609 C LEU A 40 -0.536 -3.620 -9.149 1.00 12.32 C ATOM 610 O LEU A 40 -0.477 -4.640 -9.837 1.00 14.22 O ATOM 611 CB LEU A 40 1.446 -2.136 -9.509 1.00 34.43 C ATOM 612 CG LEU A 40 2.095 -0.965 -10.249 1.00 31.52 C ATOM 613 CD1 LEU A 40 3.588 -0.917 -9.962 1.00 41.51 C ATOM 614 CD2 LEU A 40 1.840 -1.070 -11.747 1.00 54.43 C ATOM 0 H LEU A 40 -0.278 -0.775 -8.253 1.00 60.05 H new ATOM 0 HA LEU A 40 -0.300 -2.242 -10.766 1.00 11.20 H new ATOM 0 HB2 LEU A 40 1.651 -2.030 -8.444 1.00 34.43 H new ATOM 0 HB3 LEU A 40 1.924 -3.060 -9.835 1.00 34.43 H new ATOM 0 HG LEU A 40 1.645 -0.039 -9.890 1.00 31.52 H new ATOM 0 HD11 LEU A 40 4.034 -0.078 -10.496 1.00 41.51 H new ATOM 0 HD12 LEU A 40 3.749 -0.792 -8.891 1.00 41.51 H new ATOM 0 HD13 LEU A 40 4.052 -1.846 -10.293 1.00 41.51 H new ATOM 0 HD21 LEU A 40 2.309 -0.228 -12.256 1.00 54.43 H new ATOM 0 HD22 LEU A 40 2.261 -2.002 -12.123 1.00 54.43 H new ATOM 0 HD23 LEU A 40 0.766 -1.055 -11.935 1.00 54.43 H new ATOM 626 N ARG A 41 -1.006 -3.615 -7.910 1.00 64.33 N ATOM 627 CA ARG A 41 -1.405 -4.844 -7.234 1.00 61.34 C ATOM 628 C ARG A 41 -2.916 -5.042 -7.294 1.00 5.41 C ATOM 629 O ARG A 41 -3.469 -5.855 -6.551 1.00 24.24 O ATOM 630 CB ARG A 41 -0.941 -4.816 -5.778 1.00 13.54 C ATOM 631 CG ARG A 41 0.565 -4.675 -5.617 1.00 25.31 C ATOM 632 CD ARG A 41 0.964 -4.650 -4.154 1.00 70.54 C ATOM 633 NE ARG A 41 2.380 -4.344 -3.972 1.00 23.34 N ATOM 634 CZ ARG A 41 3.205 -5.049 -3.201 1.00 50.32 C ATOM 635 NH1 ARG A 41 2.771 -6.146 -2.588 1.00 32.41 N ATOM 636 NH2 ARG A 41 4.465 -4.665 -3.052 1.00 35.14 N ATOM 0 H ARG A 41 -1.121 -2.771 -7.349 1.00 64.33 H new ATOM 0 HA ARG A 41 -0.932 -5.680 -7.748 1.00 61.34 H new ATOM 0 HB2 ARG A 41 -1.431 -3.988 -5.266 1.00 13.54 H new ATOM 0 HB3 ARG A 41 -1.266 -5.732 -5.285 1.00 13.54 H new ATOM 0 HG2 ARG A 41 1.065 -5.504 -6.118 1.00 25.31 H new ATOM 0 HG3 ARG A 41 0.900 -3.759 -6.103 1.00 25.31 H new ATOM 0 HD2 ARG A 41 0.363 -3.908 -3.628 1.00 70.54 H new ATOM 0 HD3 ARG A 41 0.742 -5.617 -3.702 1.00 70.54 H new ATOM 0 HE ARG A 41 2.762 -3.538 -4.467 1.00 23.34 H new ATOM 0 HH11 ARG A 41 1.804 -6.449 -2.708 1.00 32.41 H new ATOM 0 HH12 ARG A 41 3.405 -6.685 -1.998 1.00 32.41 H new ATOM 0 HH21 ARG A 41 4.803 -3.829 -3.528 1.00 35.14 H new ATOM 0 HH22 ARG A 41 5.096 -5.206 -2.461 1.00 35.14 H new ATOM 650 N SER A 42 -3.570 -4.287 -8.178 1.00 43.34 N ATOM 651 CA SER A 42 -5.015 -4.397 -8.398 1.00 11.13 C ATOM 652 C SER A 42 -5.800 -3.970 -7.153 1.00 60.04 C ATOM 653 O SER A 42 -6.909 -4.452 -6.896 1.00 52.11 O ATOM 654 CB SER A 42 -5.376 -5.829 -8.807 1.00 11.43 C ATOM 655 OG SER A 42 -4.642 -6.230 -9.953 1.00 55.53 O ATOM 0 H SER A 42 -3.116 -3.584 -8.761 1.00 43.34 H new ATOM 0 HA SER A 42 -5.292 -3.721 -9.207 1.00 11.13 H new ATOM 0 HB2 SER A 42 -5.169 -6.510 -7.981 1.00 11.43 H new ATOM 0 HB3 SER A 42 -6.444 -5.894 -9.014 1.00 11.43 H new ATOM 0 HG SER A 42 -4.888 -7.148 -10.194 1.00 55.53 H new ATOM 661 N LEU A 43 -5.230 -3.032 -6.410 1.00 3.44 N ATOM 662 CA LEU A 43 -5.826 -2.535 -5.179 1.00 3.41 C ATOM 663 C LEU A 43 -6.407 -1.138 -5.391 1.00 3.02 C ATOM 664 O LEU A 43 -5.910 -0.374 -6.217 1.00 42.33 O ATOM 665 CB LEU A 43 -4.766 -2.495 -4.075 1.00 13.34 C ATOM 666 CG LEU A 43 -4.373 -3.851 -3.494 1.00 53.44 C ATOM 667 CD1 LEU A 43 -3.027 -3.757 -2.796 1.00 22.34 C ATOM 668 CD2 LEU A 43 -5.438 -4.326 -2.520 1.00 1.41 C ATOM 0 H LEU A 43 -4.339 -2.594 -6.645 1.00 3.44 H new ATOM 0 HA LEU A 43 -6.633 -3.205 -4.884 1.00 3.41 H new ATOM 0 HB2 LEU A 43 -3.871 -2.016 -4.472 1.00 13.34 H new ATOM 0 HB3 LEU A 43 -5.133 -1.865 -3.265 1.00 13.34 H new ATOM 0 HG LEU A 43 -4.291 -4.572 -4.308 1.00 53.44 H new ATOM 0 HD11 LEU A 43 -2.760 -4.732 -2.387 1.00 22.34 H new ATOM 0 HD12 LEU A 43 -2.267 -3.444 -3.512 1.00 22.34 H new ATOM 0 HD13 LEU A 43 -3.086 -3.028 -1.988 1.00 22.34 H new ATOM 0 HD21 LEU A 43 -5.150 -5.294 -2.110 1.00 1.41 H new ATOM 0 HD22 LEU A 43 -5.538 -3.604 -1.710 1.00 1.41 H new ATOM 0 HD23 LEU A 43 -6.391 -4.421 -3.041 1.00 1.41 H new ATOM 680 N PRO A 44 -7.477 -0.792 -4.654 1.00 2.03 N ATOM 681 CA PRO A 44 -8.071 0.546 -4.712 1.00 1.04 C ATOM 682 C PRO A 44 -7.111 1.615 -4.193 1.00 61.35 C ATOM 683 O PRO A 44 -6.520 1.466 -3.120 1.00 2.14 O ATOM 684 CB PRO A 44 -9.300 0.441 -3.801 1.00 42.10 C ATOM 685 CG PRO A 44 -9.030 -0.726 -2.913 1.00 54.32 C ATOM 686 CD PRO A 44 -8.192 -1.677 -3.718 1.00 12.13 C ATOM 0 HA PRO A 44 -8.315 0.842 -5.732 1.00 1.04 H new ATOM 0 HB2 PRO A 44 -9.439 1.353 -3.221 1.00 42.10 H new ATOM 0 HB3 PRO A 44 -10.210 0.291 -4.383 1.00 42.10 H new ATOM 0 HG2 PRO A 44 -8.507 -0.415 -2.009 1.00 54.32 H new ATOM 0 HG3 PRO A 44 -9.960 -1.198 -2.596 1.00 54.32 H new ATOM 0 HD2 PRO A 44 -7.502 -2.237 -3.087 1.00 12.13 H new ATOM 0 HD3 PRO A 44 -8.806 -2.407 -4.245 1.00 12.13 H new ATOM 694 N VAL A 45 -6.961 2.693 -4.953 1.00 44.54 N ATOM 695 CA VAL A 45 -6.034 3.763 -4.592 1.00 43.10 C ATOM 696 C VAL A 45 -6.707 4.816 -3.717 1.00 50.34 C ATOM 697 O VAL A 45 -6.108 5.841 -3.387 1.00 3.10 O ATOM 698 CB VAL A 45 -5.434 4.442 -5.842 1.00 54.12 C ATOM 699 CG1 VAL A 45 -4.563 3.462 -6.615 1.00 15.21 C ATOM 700 CG2 VAL A 45 -6.532 5.002 -6.739 1.00 50.43 C ATOM 0 H VAL A 45 -7.469 2.851 -5.824 1.00 44.54 H new ATOM 0 HA VAL A 45 -5.228 3.297 -4.025 1.00 43.10 H new ATOM 0 HB VAL A 45 -4.812 5.273 -5.510 1.00 54.12 H new ATOM 0 HG11 VAL A 45 -4.148 3.958 -7.493 1.00 15.21 H new ATOM 0 HG12 VAL A 45 -3.750 3.115 -5.976 1.00 15.21 H new ATOM 0 HG13 VAL A 45 -5.165 2.610 -6.930 1.00 15.21 H new ATOM 0 HG21 VAL A 45 -6.083 5.475 -7.612 1.00 50.43 H new ATOM 0 HG22 VAL A 45 -7.187 4.192 -7.061 1.00 50.43 H new ATOM 0 HG23 VAL A 45 -7.113 5.740 -6.186 1.00 50.43 H new ATOM 710 N SER A 46 -7.953 4.563 -3.352 1.00 63.22 N ATOM 711 CA SER A 46 -8.682 5.444 -2.455 1.00 21.40 C ATOM 712 C SER A 46 -8.304 5.152 -1.005 1.00 60.01 C ATOM 713 O SER A 46 -8.463 4.024 -0.533 1.00 70.44 O ATOM 714 CB SER A 46 -10.187 5.258 -2.648 1.00 63.33 C ATOM 715 OG SER A 46 -10.556 5.439 -4.005 1.00 54.13 O ATOM 0 H SER A 46 -8.483 3.750 -3.665 1.00 63.22 H new ATOM 0 HA SER A 46 -8.418 6.476 -2.687 1.00 21.40 H new ATOM 0 HB2 SER A 46 -10.478 4.260 -2.319 1.00 63.33 H new ATOM 0 HB3 SER A 46 -10.727 5.970 -2.023 1.00 63.33 H new ATOM 0 HG SER A 46 -11.523 5.313 -4.101 1.00 54.13 H new ATOM 721 N GLY A 47 -7.781 6.153 -0.311 1.00 52.51 N ATOM 722 CA GLY A 47 -7.423 5.974 1.081 1.00 3.12 C ATOM 723 C GLY A 47 -6.365 6.954 1.540 1.00 43.54 C ATOM 724 O GLY A 47 -5.708 7.602 0.720 1.00 2.12 O ATOM 0 H GLY A 47 -7.599 7.084 -0.686 1.00 52.51 H new ATOM 0 HA2 GLY A 47 -8.313 6.090 1.699 1.00 3.12 H new ATOM 0 HA3 GLY A 47 -7.061 4.957 1.231 1.00 3.12 H new ATOM 728 N THR A 48 -6.212 7.070 2.849 1.00 12.13 N ATOM 729 CA THR A 48 -5.217 7.951 3.439 1.00 31.44 C ATOM 730 C THR A 48 -3.898 7.212 3.676 1.00 61.55 C ATOM 731 O THR A 48 -3.828 5.992 3.506 1.00 54.31 O ATOM 732 CB THR A 48 -5.729 8.545 4.765 1.00 3.41 C ATOM 733 OG1 THR A 48 -6.223 7.501 5.616 1.00 52.23 O ATOM 734 CG2 THR A 48 -6.829 9.565 4.514 1.00 3.21 C ATOM 0 H THR A 48 -6.772 6.558 3.531 1.00 12.13 H new ATOM 0 HA THR A 48 -5.038 8.763 2.735 1.00 31.44 H new ATOM 0 HB THR A 48 -4.895 9.047 5.256 1.00 3.41 H new ATOM 0 HG1 THR A 48 -7.119 7.235 5.321 1.00 52.23 H new ATOM 0 HG21 THR A 48 -7.174 9.970 5.465 1.00 3.21 H new ATOM 0 HG22 THR A 48 -6.441 10.374 3.895 1.00 3.21 H new ATOM 0 HG23 THR A 48 -7.662 9.083 4.002 1.00 3.21 H new ATOM 742 N LYS A 49 -2.874 7.954 4.093 1.00 55.42 N ATOM 743 CA LYS A 49 -1.518 7.422 4.263 1.00 64.32 C ATOM 744 C LYS A 49 -1.505 6.157 5.124 1.00 5.25 C ATOM 745 O LYS A 49 -0.870 5.163 4.773 1.00 11.12 O ATOM 746 CB LYS A 49 -0.628 8.500 4.897 1.00 42.21 C ATOM 747 CG LYS A 49 0.817 8.082 5.128 1.00 13.43 C ATOM 748 CD LYS A 49 1.535 7.768 3.826 1.00 24.14 C ATOM 749 CE LYS A 49 3.037 7.623 4.036 1.00 63.32 C ATOM 750 NZ LYS A 49 3.375 6.566 5.028 1.00 45.05 N ATOM 0 H LYS A 49 -2.959 8.944 4.324 1.00 55.42 H new ATOM 0 HA LYS A 49 -1.134 7.149 3.280 1.00 64.32 H new ATOM 0 HB2 LYS A 49 -0.638 9.382 4.257 1.00 42.21 H new ATOM 0 HB3 LYS A 49 -1.063 8.795 5.852 1.00 42.21 H new ATOM 0 HG2 LYS A 49 1.346 8.879 5.650 1.00 13.43 H new ATOM 0 HG3 LYS A 49 0.842 7.206 5.776 1.00 13.43 H new ATOM 0 HD2 LYS A 49 1.135 6.847 3.402 1.00 24.14 H new ATOM 0 HD3 LYS A 49 1.343 8.561 3.103 1.00 24.14 H new ATOM 0 HE2 LYS A 49 3.513 7.388 3.084 1.00 63.32 H new ATOM 0 HE3 LYS A 49 3.447 8.576 4.371 1.00 63.32 H new ATOM 0 HZ1 LYS A 49 4.383 6.631 5.274 1.00 45.05 H new ATOM 0 HZ2 LYS A 49 2.800 6.697 5.885 1.00 45.05 H new ATOM 0 HZ3 LYS A 49 3.178 5.630 4.619 1.00 45.05 H new ATOM 764 N THR A 50 -2.216 6.204 6.241 1.00 32.15 N ATOM 765 CA THR A 50 -2.264 5.086 7.172 1.00 20.42 C ATOM 766 C THR A 50 -2.950 3.869 6.546 1.00 31.54 C ATOM 767 O THR A 50 -2.484 2.735 6.686 1.00 73.24 O ATOM 768 CB THR A 50 -3.013 5.489 8.456 1.00 71.12 C ATOM 769 OG1 THR A 50 -2.510 6.745 8.931 1.00 65.03 O ATOM 770 CG2 THR A 50 -2.849 4.436 9.540 1.00 63.53 C ATOM 0 H THR A 50 -2.771 7.011 6.526 1.00 32.15 H new ATOM 0 HA THR A 50 -1.236 4.818 7.417 1.00 20.42 H new ATOM 0 HB THR A 50 -4.073 5.577 8.220 1.00 71.12 H new ATOM 0 HG1 THR A 50 -2.988 7.001 9.747 1.00 65.03 H new ATOM 0 HG21 THR A 50 -3.388 4.748 10.434 1.00 63.53 H new ATOM 0 HG22 THR A 50 -3.249 3.485 9.187 1.00 63.53 H new ATOM 0 HG23 THR A 50 -1.791 4.319 9.776 1.00 63.53 H new ATOM 778 N GLU A 51 -4.041 4.117 5.829 1.00 60.21 N ATOM 779 CA GLU A 51 -4.843 3.046 5.251 1.00 23.24 C ATOM 780 C GLU A 51 -4.078 2.318 4.152 1.00 11.24 C ATOM 781 O GLU A 51 -4.209 1.105 3.995 1.00 40.51 O ATOM 782 CB GLU A 51 -6.149 3.603 4.692 1.00 51.32 C ATOM 783 CG GLU A 51 -7.015 4.283 5.739 1.00 2.21 C ATOM 784 CD GLU A 51 -8.219 4.971 5.138 1.00 32.22 C ATOM 785 OE1 GLU A 51 -8.039 6.013 4.482 1.00 3.23 O ATOM 786 OE2 GLU A 51 -9.349 4.478 5.319 1.00 11.31 O ATOM 0 H GLU A 51 -4.391 5.055 5.634 1.00 60.21 H new ATOM 0 HA GLU A 51 -5.068 2.332 6.043 1.00 23.24 H new ATOM 0 HB2 GLU A 51 -5.921 4.317 3.901 1.00 51.32 H new ATOM 0 HB3 GLU A 51 -6.715 2.791 4.235 1.00 51.32 H new ATOM 0 HG2 GLU A 51 -7.349 3.543 6.466 1.00 2.21 H new ATOM 0 HG3 GLU A 51 -6.416 5.014 6.282 1.00 2.21 H new ATOM 793 N LEU A 52 -3.277 3.070 3.403 1.00 2.41 N ATOM 794 CA LEU A 52 -2.495 2.511 2.305 1.00 73.23 C ATOM 795 C LEU A 52 -1.545 1.433 2.824 1.00 21.21 C ATOM 796 O LEU A 52 -1.406 0.366 2.220 1.00 15.54 O ATOM 797 CB LEU A 52 -1.692 3.614 1.605 1.00 21.41 C ATOM 798 CG LEU A 52 -2.502 4.833 1.152 1.00 44.53 C ATOM 799 CD1 LEU A 52 -1.597 5.856 0.486 1.00 35.51 C ATOM 800 CD2 LEU A 52 -3.625 4.420 0.213 1.00 21.12 C ATOM 0 H LEU A 52 -3.152 4.073 3.538 1.00 2.41 H new ATOM 0 HA LEU A 52 -3.183 2.063 1.588 1.00 73.23 H new ATOM 0 HB2 LEU A 52 -0.907 3.952 2.281 1.00 21.41 H new ATOM 0 HB3 LEU A 52 -1.199 3.183 0.734 1.00 21.41 H new ATOM 0 HG LEU A 52 -2.950 5.290 2.034 1.00 44.53 H new ATOM 0 HD11 LEU A 52 -2.189 6.715 0.171 1.00 35.51 H new ATOM 0 HD12 LEU A 52 -0.834 6.181 1.193 1.00 35.51 H new ATOM 0 HD13 LEU A 52 -1.118 5.406 -0.384 1.00 35.51 H new ATOM 0 HD21 LEU A 52 -4.185 5.303 -0.095 1.00 21.12 H new ATOM 0 HD22 LEU A 52 -3.203 3.933 -0.666 1.00 21.12 H new ATOM 0 HD23 LEU A 52 -4.292 3.727 0.726 1.00 21.12 H new ATOM 812 N ILE A 53 -0.913 1.714 3.959 1.00 24.40 N ATOM 813 CA ILE A 53 0.053 0.795 4.551 1.00 34.15 C ATOM 814 C ILE A 53 -0.634 -0.480 5.035 1.00 55.41 C ATOM 815 O ILE A 53 -0.156 -1.588 4.784 1.00 31.44 O ATOM 816 CB ILE A 53 0.798 1.453 5.733 1.00 21.04 C ATOM 817 CG1 ILE A 53 1.453 2.758 5.280 1.00 61.21 C ATOM 818 CG2 ILE A 53 1.843 0.501 6.305 1.00 74.23 C ATOM 819 CD1 ILE A 53 2.106 3.531 6.401 1.00 22.14 C ATOM 0 H ILE A 53 -1.053 2.574 4.489 1.00 24.40 H new ATOM 0 HA ILE A 53 0.775 0.541 3.775 1.00 34.15 H new ATOM 0 HB ILE A 53 0.076 1.678 6.518 1.00 21.04 H new ATOM 0 HG12 ILE A 53 2.202 2.534 4.521 1.00 61.21 H new ATOM 0 HG13 ILE A 53 0.699 3.388 4.808 1.00 61.21 H new ATOM 0 HG21 ILE A 53 2.357 0.982 7.137 1.00 74.23 H new ATOM 0 HG22 ILE A 53 1.354 -0.407 6.658 1.00 74.23 H new ATOM 0 HG23 ILE A 53 2.566 0.246 5.530 1.00 74.23 H new ATOM 0 HD11 ILE A 53 2.549 4.444 6.003 1.00 22.14 H new ATOM 0 HD12 ILE A 53 1.357 3.787 7.151 1.00 22.14 H new ATOM 0 HD13 ILE A 53 2.884 2.920 6.859 1.00 22.14 H new ATOM 831 N GLU A 54 -1.762 -0.315 5.718 1.00 74.44 N ATOM 832 CA GLU A 54 -2.516 -1.452 6.238 1.00 3.42 C ATOM 833 C GLU A 54 -3.048 -2.310 5.097 1.00 35.23 C ATOM 834 O GLU A 54 -3.061 -3.537 5.182 1.00 21.51 O ATOM 835 CB GLU A 54 -3.675 -0.978 7.114 1.00 3.52 C ATOM 836 CG GLU A 54 -3.238 -0.164 8.321 1.00 61.22 C ATOM 837 CD GLU A 54 -4.399 0.218 9.218 1.00 22.25 C ATOM 838 OE1 GLU A 54 -5.561 0.004 8.818 1.00 4.21 O ATOM 839 OE2 GLU A 54 -4.153 0.727 10.333 1.00 4.45 O ATOM 0 H GLU A 54 -2.175 0.595 5.925 1.00 74.44 H new ATOM 0 HA GLU A 54 -1.840 -2.053 6.846 1.00 3.42 H new ATOM 0 HB2 GLU A 54 -4.354 -0.377 6.509 1.00 3.52 H new ATOM 0 HB3 GLU A 54 -4.238 -1.846 7.457 1.00 3.52 H new ATOM 0 HG2 GLU A 54 -2.512 -0.737 8.897 1.00 61.22 H new ATOM 0 HG3 GLU A 54 -2.733 0.740 7.981 1.00 61.22 H new ATOM 846 N ARG A 55 -3.472 -1.652 4.026 1.00 55.15 N ATOM 847 CA ARG A 55 -4.006 -2.341 2.858 1.00 31.42 C ATOM 848 C ARG A 55 -2.936 -3.208 2.203 1.00 22.51 C ATOM 849 O ARG A 55 -3.206 -4.338 1.797 1.00 74.51 O ATOM 850 CB ARG A 55 -4.565 -1.327 1.859 1.00 0.54 C ATOM 851 CG ARG A 55 -5.208 -1.954 0.633 1.00 71.13 C ATOM 852 CD ARG A 55 -6.041 -0.937 -0.126 1.00 54.01 C ATOM 853 NE ARG A 55 -7.108 -0.399 0.714 1.00 23.14 N ATOM 854 CZ ARG A 55 -7.665 0.800 0.555 1.00 65.04 C ATOM 855 NH1 ARG A 55 -7.292 1.599 -0.435 1.00 24.21 N ATOM 856 NH2 ARG A 55 -8.610 1.192 1.398 1.00 31.51 N ATOM 0 H ARG A 55 -3.456 -0.636 3.942 1.00 55.15 H new ATOM 0 HA ARG A 55 -4.816 -2.995 3.182 1.00 31.42 H new ATOM 0 HB2 ARG A 55 -5.303 -0.704 2.364 1.00 0.54 H new ATOM 0 HB3 ARG A 55 -3.759 -0.668 1.536 1.00 0.54 H new ATOM 0 HG2 ARG A 55 -4.435 -2.357 -0.021 1.00 71.13 H new ATOM 0 HG3 ARG A 55 -5.837 -2.791 0.936 1.00 71.13 H new ATOM 0 HD2 ARG A 55 -5.402 -0.125 -0.472 1.00 54.01 H new ATOM 0 HD3 ARG A 55 -6.472 -1.404 -1.012 1.00 54.01 H new ATOM 0 HE ARG A 55 -7.451 -0.983 1.477 1.00 23.14 H new ATOM 0 HH11 ARG A 55 -6.569 1.298 -1.088 1.00 24.21 H new ATOM 0 HH12 ARG A 55 -7.728 2.515 -0.543 1.00 24.21 H new ATOM 0 HH21 ARG A 55 -8.903 0.577 2.158 1.00 31.51 H new ATOM 0 HH22 ARG A 55 -9.044 2.108 1.287 1.00 31.51 H new ATOM 870 N LEU A 56 -1.722 -2.677 2.109 1.00 62.33 N ATOM 871 CA LEU A 56 -0.603 -3.432 1.558 1.00 53.34 C ATOM 872 C LEU A 56 -0.283 -4.635 2.440 1.00 62.25 C ATOM 873 O LEU A 56 -0.017 -5.730 1.941 1.00 64.25 O ATOM 874 CB LEU A 56 0.632 -2.539 1.420 1.00 12.55 C ATOM 875 CG LEU A 56 0.516 -1.428 0.375 1.00 44.02 C ATOM 876 CD1 LEU A 56 1.761 -0.559 0.386 1.00 11.43 C ATOM 877 CD2 LEU A 56 0.295 -2.019 -1.008 1.00 21.33 C ATOM 0 H LEU A 56 -1.488 -1.730 2.406 1.00 62.33 H new ATOM 0 HA LEU A 56 -0.888 -3.790 0.569 1.00 53.34 H new ATOM 0 HB2 LEU A 56 0.843 -2.085 2.388 1.00 12.55 H new ATOM 0 HB3 LEU A 56 1.488 -3.165 1.168 1.00 12.55 H new ATOM 0 HG LEU A 56 -0.343 -0.806 0.626 1.00 44.02 H new ATOM 0 HD11 LEU A 56 1.663 0.227 -0.363 1.00 11.43 H new ATOM 0 HD12 LEU A 56 1.881 -0.108 1.371 1.00 11.43 H new ATOM 0 HD13 LEU A 56 2.634 -1.171 0.158 1.00 11.43 H new ATOM 0 HD21 LEU A 56 0.215 -1.214 -1.739 1.00 21.33 H new ATOM 0 HD22 LEU A 56 1.136 -2.662 -1.267 1.00 21.33 H new ATOM 0 HD23 LEU A 56 -0.624 -2.605 -1.011 1.00 21.33 H new ATOM 889 N ARG A 57 -0.324 -4.421 3.753 1.00 53.24 N ATOM 890 CA ARG A 57 -0.083 -5.482 4.725 1.00 11.50 C ATOM 891 C ARG A 57 -1.120 -6.591 4.589 1.00 12.31 C ATOM 892 O ARG A 57 -0.772 -7.762 4.442 1.00 42.13 O ATOM 893 CB ARG A 57 -0.112 -4.914 6.147 1.00 41.53 C ATOM 894 CG ARG A 57 1.159 -4.178 6.540 1.00 1.52 C ATOM 895 CD ARG A 57 0.979 -3.392 7.829 1.00 42.01 C ATOM 896 NE ARG A 57 0.354 -4.184 8.888 1.00 14.20 N ATOM 897 CZ ARG A 57 0.694 -4.117 10.175 1.00 5.04 C ATOM 898 NH1 ARG A 57 1.722 -3.368 10.562 1.00 41.31 N ATOM 899 NH2 ARG A 57 0.016 -4.822 11.070 1.00 52.30 N ATOM 0 H ARG A 57 -0.524 -3.512 4.170 1.00 53.24 H new ATOM 0 HA ARG A 57 0.902 -5.904 4.528 1.00 11.50 H new ATOM 0 HB2 ARG A 57 -0.958 -4.233 6.239 1.00 41.53 H new ATOM 0 HB3 ARG A 57 -0.281 -5.729 6.850 1.00 41.53 H new ATOM 0 HG2 ARG A 57 1.971 -4.894 6.661 1.00 1.52 H new ATOM 0 HG3 ARG A 57 1.449 -3.500 5.738 1.00 1.52 H new ATOM 0 HD2 ARG A 57 1.951 -3.036 8.172 1.00 42.01 H new ATOM 0 HD3 ARG A 57 0.369 -2.511 7.631 1.00 42.01 H new ATOM 0 HE ARG A 57 -0.390 -4.830 8.624 1.00 14.20 H new ATOM 0 HH11 ARG A 57 2.256 -2.840 9.872 1.00 41.31 H new ATOM 0 HH12 ARG A 57 1.976 -3.322 11.549 1.00 41.31 H new ATOM 0 HH21 ARG A 57 -0.761 -5.412 10.772 1.00 52.30 H new ATOM 0 HH22 ARG A 57 0.272 -4.775 12.056 1.00 52.30 H new ATOM 913 N ALA A 58 -2.392 -6.211 4.621 1.00 75.22 N ATOM 914 CA ALA A 58 -3.488 -7.169 4.523 1.00 4.21 C ATOM 915 C ALA A 58 -3.489 -7.880 3.171 1.00 41.41 C ATOM 916 O ALA A 58 -3.983 -9.004 3.042 1.00 53.22 O ATOM 917 CB ALA A 58 -4.817 -6.467 4.748 1.00 24.12 C ATOM 0 H ALA A 58 -2.691 -5.240 4.715 1.00 75.22 H new ATOM 0 HA ALA A 58 -3.345 -7.923 5.297 1.00 4.21 H new ATOM 0 HB1 ALA A 58 -5.628 -7.191 4.673 1.00 24.12 H new ATOM 0 HB2 ALA A 58 -4.826 -6.014 5.739 1.00 24.12 H new ATOM 0 HB3 ALA A 58 -4.951 -5.692 3.994 1.00 24.12 H new ATOM 923 N TYR A 59 -2.937 -7.210 2.168 1.00 15.10 N ATOM 924 CA TYR A 59 -2.834 -7.767 0.826 1.00 21.21 C ATOM 925 C TYR A 59 -1.797 -8.884 0.785 1.00 61.40 C ATOM 926 O TYR A 59 -2.090 -9.990 0.341 1.00 54.20 O ATOM 927 CB TYR A 59 -2.467 -6.660 -0.165 1.00 1.21 C ATOM 928 CG TYR A 59 -2.375 -7.120 -1.602 1.00 72.32 C ATOM 929 CD1 TYR A 59 -3.511 -7.512 -2.297 1.00 14.24 C ATOM 930 CD2 TYR A 59 -1.155 -7.151 -2.266 1.00 22.24 C ATOM 931 CE1 TYR A 59 -3.433 -7.924 -3.614 1.00 72.01 C ATOM 932 CE2 TYR A 59 -1.071 -7.559 -3.584 1.00 24.14 C ATOM 933 CZ TYR A 59 -2.212 -7.944 -4.253 1.00 34.24 C ATOM 934 OH TYR A 59 -2.134 -8.344 -5.567 1.00 1.05 O ATOM 0 H TYR A 59 -2.550 -6.271 2.261 1.00 15.10 H new ATOM 0 HA TYR A 59 -3.798 -8.191 0.546 1.00 21.21 H new ATOM 0 HB2 TYR A 59 -3.210 -5.866 -0.097 1.00 1.21 H new ATOM 0 HB3 TYR A 59 -1.510 -6.228 0.128 1.00 1.21 H new ATOM 0 HD1 TYR A 59 -4.470 -7.495 -1.801 1.00 14.24 H new ATOM 0 HD2 TYR A 59 -0.258 -6.852 -1.744 1.00 22.24 H new ATOM 0 HE1 TYR A 59 -4.325 -8.229 -4.140 1.00 72.01 H new ATOM 0 HE2 TYR A 59 -0.115 -7.576 -4.087 1.00 24.14 H new ATOM 0 HH TYR A 59 -2.532 -7.657 -6.142 1.00 1.05 H new ATOM 944 N GLN A 60 -0.591 -8.596 1.261 1.00 25.11 N ATOM 945 CA GLN A 60 0.477 -9.594 1.290 1.00 52.01 C ATOM 946 C GLN A 60 0.065 -10.750 2.194 1.00 51.13 C ATOM 947 O GLN A 60 0.278 -11.920 1.876 1.00 5.11 O ATOM 948 CB GLN A 60 1.774 -8.956 1.804 1.00 44.30 C ATOM 949 CG GLN A 60 3.058 -9.559 1.237 1.00 24.34 C ATOM 950 CD GLN A 60 3.226 -11.038 1.536 1.00 53.25 C ATOM 951 OE1 GLN A 60 2.830 -11.895 0.743 1.00 64.21 O ATOM 952 NE2 GLN A 60 3.807 -11.348 2.684 1.00 53.11 N ATOM 0 H GLN A 60 -0.327 -7.683 1.632 1.00 25.11 H new ATOM 0 HA GLN A 60 0.649 -9.971 0.282 1.00 52.01 H new ATOM 0 HB2 GLN A 60 1.756 -7.892 1.569 1.00 44.30 H new ATOM 0 HB3 GLN A 60 1.798 -9.043 2.890 1.00 44.30 H new ATOM 0 HG2 GLN A 60 3.071 -9.413 0.157 1.00 24.34 H new ATOM 0 HG3 GLN A 60 3.912 -9.017 1.642 1.00 24.34 H new ATOM 0 HE21 GLN A 60 4.121 -10.609 3.313 1.00 53.11 H new ATOM 0 HE22 GLN A 60 3.941 -12.326 2.940 1.00 53.11 H new ATOM 961 N ASP A 61 -0.561 -10.398 3.310 1.00 4.01 N ATOM 962 CA ASP A 61 -1.000 -11.368 4.307 1.00 74.44 C ATOM 963 C ASP A 61 -1.887 -12.451 3.699 1.00 43.23 C ATOM 964 O ASP A 61 -1.668 -13.640 3.928 1.00 42.02 O ATOM 965 CB ASP A 61 -1.752 -10.655 5.432 1.00 54.41 C ATOM 966 CG ASP A 61 -2.286 -11.616 6.470 1.00 55.34 C ATOM 967 OD1 ASP A 61 -1.522 -11.996 7.383 1.00 61.15 O ATOM 968 OD2 ASP A 61 -3.475 -11.993 6.383 1.00 14.24 O ATOM 0 H ASP A 61 -0.779 -9.431 3.550 1.00 4.01 H new ATOM 0 HA ASP A 61 -0.110 -11.854 4.706 1.00 74.44 H new ATOM 0 HB2 ASP A 61 -1.086 -9.939 5.913 1.00 54.41 H new ATOM 0 HB3 ASP A 61 -2.580 -10.086 5.008 1.00 54.41 H new ATOM 973 N GLN A 62 -2.871 -12.043 2.903 1.00 52.31 N ATOM 974 CA GLN A 62 -3.822 -12.991 2.330 1.00 42.14 C ATOM 975 C GLN A 62 -3.180 -13.791 1.200 1.00 21.33 C ATOM 976 O GLN A 62 -3.698 -14.833 0.796 1.00 61.41 O ATOM 977 CB GLN A 62 -5.084 -12.275 1.833 1.00 22.54 C ATOM 978 CG GLN A 62 -4.831 -11.265 0.726 1.00 63.22 C ATOM 979 CD GLN A 62 -6.091 -10.538 0.306 1.00 3.44 C ATOM 980 OE1 GLN A 62 -6.804 -10.972 -0.597 1.00 24.41 O ATOM 981 NE2 GLN A 62 -6.376 -9.423 0.962 1.00 34.45 N ATOM 0 H GLN A 62 -3.031 -11.070 2.641 1.00 52.31 H new ATOM 0 HA GLN A 62 -4.114 -13.685 3.118 1.00 42.14 H new ATOM 0 HB2 GLN A 62 -5.794 -13.020 1.474 1.00 22.54 H new ATOM 0 HB3 GLN A 62 -5.554 -11.766 2.674 1.00 22.54 H new ATOM 0 HG2 GLN A 62 -4.091 -10.539 1.063 1.00 63.22 H new ATOM 0 HG3 GLN A 62 -4.405 -11.776 -0.137 1.00 63.22 H new ATOM 0 HE21 GLN A 62 -5.758 -9.096 1.705 1.00 34.45 H new ATOM 0 HE22 GLN A 62 -7.213 -8.891 0.724 1.00 34.45 H new