USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 ASN : amide:sc= 1.05 K(o=1,f=-0.088) USER MOD Single : A 29 MET CE :methyl 163:sc= -0.108 (180deg=-0.552) USER MOD Single : A 30 LYS NZ :NH3+ 155:sc= -0.184 (180deg=-0.896) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.28 K(o=-1.3,f=-0.23) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 48 THR OG1 : rot 180:sc= -0.0191 USER MOD Single : A 49 LYS NZ :NH3+ 168:sc= 0.969 (180deg=0.862) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0182 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= 0.222 X(o=0.22,f=-0.2) USER MOD Single : A 62 GLN : amide:sc= 1 K(o=1,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.543 -7.056 0.498 1.00 61.04 N ATOM 314 CA LEU A 22 6.613 -5.603 0.517 1.00 64.21 C ATOM 315 C LEU A 22 7.646 -5.147 1.539 1.00 52.21 C ATOM 316 O LEU A 22 7.888 -5.840 2.528 1.00 73.11 O ATOM 317 CB LEU A 22 5.255 -5.005 0.886 1.00 44.25 C ATOM 318 CG LEU A 22 4.093 -5.369 -0.037 1.00 21.15 C ATOM 319 CD1 LEU A 22 2.794 -4.818 0.521 1.00 62.10 C ATOM 320 CD2 LEU A 22 4.327 -4.837 -1.442 1.00 14.23 C ATOM 0 HA LEU A 22 6.898 -5.262 -0.478 1.00 64.21 H new ATOM 0 HB2 LEU A 22 5.003 -5.322 1.898 1.00 44.25 H new ATOM 0 HB3 LEU A 22 5.351 -3.919 0.907 1.00 44.25 H new ATOM 0 HG LEU A 22 4.026 -6.456 -0.092 1.00 21.15 H new ATOM 0 HD11 LEU A 22 1.971 -5.082 -0.144 1.00 62.10 H new ATOM 0 HD12 LEU A 22 2.613 -5.242 1.509 1.00 62.10 H new ATOM 0 HD13 LEU A 22 2.863 -3.733 0.599 1.00 62.10 H new ATOM 0 HD21 LEU A 22 3.486 -5.110 -2.079 1.00 14.23 H new ATOM 0 HD22 LEU A 22 4.421 -3.752 -1.409 1.00 14.23 H new ATOM 0 HD23 LEU A 22 5.243 -5.268 -1.846 1.00 14.23 H new ATOM 332 N PRO A 23 8.278 -3.990 1.315 1.00 61.03 N ATOM 333 CA PRO A 23 9.171 -3.397 2.303 1.00 60.30 C ATOM 334 C PRO A 23 8.384 -2.915 3.517 1.00 43.44 C ATOM 335 O PRO A 23 7.419 -2.168 3.376 1.00 41.23 O ATOM 336 CB PRO A 23 9.804 -2.216 1.561 1.00 70.34 C ATOM 337 CG PRO A 23 8.845 -1.881 0.470 1.00 32.30 C ATOM 338 CD PRO A 23 8.168 -3.171 0.092 1.00 23.43 C ATOM 0 HA PRO A 23 9.912 -4.101 2.682 1.00 60.30 H new ATOM 0 HB2 PRO A 23 9.954 -1.367 2.228 1.00 70.34 H new ATOM 0 HB3 PRO A 23 10.781 -2.482 1.158 1.00 70.34 H new ATOM 0 HG2 PRO A 23 8.116 -1.143 0.806 1.00 32.30 H new ATOM 0 HG3 PRO A 23 9.365 -1.449 -0.385 1.00 32.30 H new ATOM 0 HD2 PRO A 23 7.128 -3.010 -0.191 1.00 23.43 H new ATOM 0 HD3 PRO A 23 8.659 -3.648 -0.756 1.00 23.43 H new ATOM 346 N ALA A 24 8.792 -3.350 4.705 1.00 1.34 N ATOM 347 CA ALA A 24 8.076 -3.012 5.933 1.00 54.34 C ATOM 348 C ALA A 24 8.017 -1.504 6.152 1.00 4.24 C ATOM 349 O ALA A 24 7.113 -0.995 6.823 1.00 4.40 O ATOM 350 CB ALA A 24 8.725 -3.689 7.126 1.00 14.40 C ATOM 0 H ALA A 24 9.614 -3.937 4.845 1.00 1.34 H new ATOM 0 HA ALA A 24 7.053 -3.374 5.829 1.00 54.34 H new ATOM 0 HB1 ALA A 24 8.180 -3.428 8.033 1.00 14.40 H new ATOM 0 HB2 ALA A 24 8.702 -4.770 6.988 1.00 14.40 H new ATOM 0 HB3 ALA A 24 9.759 -3.356 7.215 1.00 14.40 H new ATOM 356 N ASN A 25 8.967 -0.794 5.559 1.00 75.14 N ATOM 357 CA ASN A 25 9.048 0.657 5.688 1.00 43.41 C ATOM 358 C ASN A 25 8.142 1.363 4.681 1.00 4.30 C ATOM 359 O ASN A 25 8.548 2.335 4.048 1.00 63.23 O ATOM 360 CB ASN A 25 10.492 1.129 5.497 1.00 42.34 C ATOM 361 CG ASN A 25 11.379 0.764 6.669 1.00 42.35 C ATOM 362 OD1 ASN A 25 11.981 -0.309 6.696 1.00 61.14 O ATOM 363 ND2 ASN A 25 11.463 1.650 7.643 1.00 13.34 N ATOM 0 H ASN A 25 9.699 -1.203 4.978 1.00 75.14 H new ATOM 0 HA ASN A 25 8.709 0.915 6.691 1.00 43.41 H new ATOM 0 HB2 ASN A 25 10.898 0.688 4.587 1.00 42.34 H new ATOM 0 HB3 ASN A 25 10.503 2.210 5.360 1.00 42.34 H new ATOM 0 HD21 ASN A 25 12.044 1.457 8.459 1.00 13.34 H new ATOM 0 HD22 ASN A 25 10.947 2.528 7.580 1.00 13.34 H new ATOM 370 N LEU A 26 6.909 0.885 4.552 1.00 31.14 N ATOM 371 CA LEU A 26 5.925 1.522 3.678 1.00 44.30 C ATOM 372 C LEU A 26 5.601 2.925 4.184 1.00 63.12 C ATOM 373 O LEU A 26 5.208 3.808 3.421 1.00 52.40 O ATOM 374 CB LEU A 26 4.642 0.689 3.614 1.00 70.35 C ATOM 375 CG LEU A 26 4.776 -0.689 2.960 1.00 3.42 C ATOM 376 CD1 LEU A 26 3.463 -1.454 3.059 1.00 40.32 C ATOM 377 CD2 LEU A 26 5.203 -0.554 1.507 1.00 22.25 C ATOM 0 H LEU A 26 6.565 0.058 5.041 1.00 31.14 H new ATOM 0 HA LEU A 26 6.351 1.590 2.677 1.00 44.30 H new ATOM 0 HB2 LEU A 26 4.267 0.554 4.629 1.00 70.35 H new ATOM 0 HB3 LEU A 26 3.888 1.258 3.069 1.00 70.35 H new ATOM 0 HG LEU A 26 5.545 -1.248 3.493 1.00 3.42 H new ATOM 0 HD11 LEU A 26 3.575 -2.431 2.589 1.00 40.32 H new ATOM 0 HD12 LEU A 26 3.196 -1.584 4.108 1.00 40.32 H new ATOM 0 HD13 LEU A 26 2.677 -0.895 2.551 1.00 40.32 H new ATOM 0 HD21 LEU A 26 5.292 -1.544 1.061 1.00 22.25 H new ATOM 0 HD22 LEU A 26 4.458 0.024 0.961 1.00 22.25 H new ATOM 0 HD23 LEU A 26 6.165 -0.045 1.456 1.00 22.25 H new ATOM 389 N ASP A 27 5.786 3.122 5.481 1.00 25.34 N ATOM 390 CA ASP A 27 5.525 4.408 6.115 1.00 32.24 C ATOM 391 C ASP A 27 6.640 5.402 5.791 1.00 51.15 C ATOM 392 O ASP A 27 6.429 6.615 5.787 1.00 40.44 O ATOM 393 CB ASP A 27 5.386 4.214 7.630 1.00 5.14 C ATOM 394 CG ASP A 27 5.080 5.494 8.381 1.00 73.14 C ATOM 395 OD1 ASP A 27 4.328 6.338 7.854 1.00 32.41 O ATOM 396 OD2 ASP A 27 5.586 5.655 9.513 1.00 34.32 O ATOM 0 H ASP A 27 6.119 2.401 6.121 1.00 25.34 H new ATOM 0 HA ASP A 27 4.592 4.817 5.726 1.00 32.24 H new ATOM 0 HB2 ASP A 27 4.594 3.491 7.824 1.00 5.14 H new ATOM 0 HB3 ASP A 27 6.310 3.787 8.019 1.00 5.14 H new ATOM 401 N ASP A 28 7.824 4.877 5.495 1.00 60.24 N ATOM 402 CA ASP A 28 8.963 5.709 5.121 1.00 44.05 C ATOM 403 C ASP A 28 8.909 6.042 3.637 1.00 22.24 C ATOM 404 O ASP A 28 9.701 6.841 3.133 1.00 74.14 O ATOM 405 CB ASP A 28 10.283 5.002 5.438 1.00 40.03 C ATOM 406 CG ASP A 28 10.527 4.835 6.923 1.00 13.51 C ATOM 407 OD1 ASP A 28 9.958 3.899 7.523 1.00 41.42 O ATOM 408 OD2 ASP A 28 11.293 5.636 7.498 1.00 60.50 O ATOM 0 H ASP A 28 8.021 3.876 5.507 1.00 60.24 H new ATOM 0 HA ASP A 28 8.910 6.630 5.701 1.00 44.05 H new ATOM 0 HB2 ASP A 28 10.286 4.021 4.963 1.00 40.03 H new ATOM 0 HB3 ASP A 28 11.106 5.569 5.002 1.00 40.03 H new ATOM 413 N MET A 29 7.972 5.415 2.941 1.00 62.24 N ATOM 414 CA MET A 29 7.778 5.651 1.520 1.00 73.21 C ATOM 415 C MET A 29 6.748 6.749 1.307 1.00 71.23 C ATOM 416 O MET A 29 6.116 7.211 2.261 1.00 5.41 O ATOM 417 CB MET A 29 7.339 4.365 0.817 1.00 63.13 C ATOM 418 CG MET A 29 8.392 3.271 0.854 1.00 4.05 C ATOM 419 SD MET A 29 7.815 1.716 0.144 1.00 33.40 S ATOM 420 CE MET A 29 7.414 2.226 -1.526 1.00 31.31 C ATOM 0 H MET A 29 7.329 4.733 3.343 1.00 62.24 H new ATOM 0 HA MET A 29 8.726 5.971 1.089 1.00 73.21 H new ATOM 0 HB2 MET A 29 6.426 3.997 1.285 1.00 63.13 H new ATOM 0 HB3 MET A 29 7.096 4.591 -0.221 1.00 63.13 H new ATOM 0 HG2 MET A 29 9.276 3.606 0.312 1.00 4.05 H new ATOM 0 HG3 MET A 29 8.697 3.102 1.887 1.00 4.05 H new ATOM 0 HE1 MET A 29 7.336 1.347 -2.166 1.00 31.31 H new ATOM 0 HE2 MET A 29 6.464 2.760 -1.525 1.00 31.31 H new ATOM 0 HE3 MET A 29 8.198 2.882 -1.904 1.00 31.31 H new ATOM 430 N LYS A 30 6.585 7.169 0.064 1.00 23.13 N ATOM 431 CA LYS A 30 5.670 8.254 -0.252 1.00 23.05 C ATOM 432 C LYS A 30 4.300 7.704 -0.632 1.00 54.55 C ATOM 433 O LYS A 30 4.187 6.563 -1.081 1.00 1.43 O ATOM 434 CB LYS A 30 6.235 9.103 -1.391 1.00 2.40 C ATOM 435 CG LYS A 30 7.658 9.556 -1.156 1.00 40.24 C ATOM 436 CD LYS A 30 8.201 10.289 -2.366 1.00 44.53 C ATOM 437 CE LYS A 30 8.060 11.794 -2.216 1.00 10.43 C ATOM 438 NZ LYS A 30 8.807 12.310 -1.036 1.00 1.43 N ATOM 0 H LYS A 30 7.073 6.777 -0.741 1.00 23.13 H new ATOM 0 HA LYS A 30 5.556 8.882 0.632 1.00 23.05 H new ATOM 0 HB2 LYS A 30 6.193 8.529 -2.317 1.00 2.40 H new ATOM 0 HB3 LYS A 30 5.601 9.979 -1.530 1.00 2.40 H new ATOM 0 HG2 LYS A 30 7.696 10.208 -0.284 1.00 40.24 H new ATOM 0 HG3 LYS A 30 8.287 8.693 -0.937 1.00 40.24 H new ATOM 0 HD2 LYS A 30 9.251 10.033 -2.506 1.00 44.53 H new ATOM 0 HD3 LYS A 30 7.671 9.960 -3.260 1.00 44.53 H new ATOM 0 HE2 LYS A 30 8.425 12.284 -3.119 1.00 10.43 H new ATOM 0 HE3 LYS A 30 7.005 12.051 -2.118 1.00 10.43 H new ATOM 0 HZ1 LYS A 30 9.047 13.310 -1.188 1.00 1.43 H new ATOM 0 HZ2 LYS A 30 8.216 12.221 -0.185 1.00 1.43 H new ATOM 0 HZ3 LYS A 30 9.680 11.759 -0.910 1.00 1.43 H new ATOM 452 N VAL A 31 3.270 8.523 -0.454 1.00 53.44 N ATOM 453 CA VAL A 31 1.897 8.115 -0.736 1.00 11.41 C ATOM 454 C VAL A 31 1.740 7.675 -2.191 1.00 32.13 C ATOM 455 O VAL A 31 1.121 6.647 -2.476 1.00 5.44 O ATOM 456 CB VAL A 31 0.899 9.253 -0.434 1.00 11.43 C ATOM 457 CG1 VAL A 31 -0.532 8.807 -0.689 1.00 11.42 C ATOM 458 CG2 VAL A 31 1.057 9.729 1.000 1.00 13.13 C ATOM 0 H VAL A 31 3.360 9.480 -0.113 1.00 53.44 H new ATOM 0 HA VAL A 31 1.676 7.271 -0.083 1.00 11.41 H new ATOM 0 HB VAL A 31 1.119 10.083 -1.106 1.00 11.43 H new ATOM 0 HG11 VAL A 31 -1.214 9.628 -0.468 1.00 11.42 H new ATOM 0 HG12 VAL A 31 -0.642 8.515 -1.734 1.00 11.42 H new ATOM 0 HG13 VAL A 31 -0.768 7.957 -0.048 1.00 11.42 H new ATOM 0 HG21 VAL A 31 0.346 10.532 1.197 1.00 13.13 H new ATOM 0 HG22 VAL A 31 0.867 8.900 1.682 1.00 13.13 H new ATOM 0 HG23 VAL A 31 2.072 10.097 1.151 1.00 13.13 H new ATOM 468 N ALA A 32 2.318 8.445 -3.108 1.00 43.35 N ATOM 469 CA ALA A 32 2.248 8.125 -4.530 1.00 71.34 C ATOM 470 C ALA A 32 2.947 6.802 -4.829 1.00 74.42 C ATOM 471 O ALA A 32 2.489 6.028 -5.673 1.00 53.22 O ATOM 472 CB ALA A 32 2.858 9.243 -5.360 1.00 62.54 C ATOM 0 H ALA A 32 2.840 9.294 -2.892 1.00 43.35 H new ATOM 0 HA ALA A 32 1.197 8.023 -4.799 1.00 71.34 H new ATOM 0 HB1 ALA A 32 2.797 8.986 -6.418 1.00 62.54 H new ATOM 0 HB2 ALA A 32 2.313 10.169 -5.179 1.00 62.54 H new ATOM 0 HB3 ALA A 32 3.903 9.376 -5.079 1.00 62.54 H new ATOM 478 N GLU A 33 4.042 6.542 -4.122 1.00 4.52 N ATOM 479 CA GLU A 33 4.801 5.311 -4.307 1.00 23.12 C ATOM 480 C GLU A 33 3.974 4.106 -3.882 1.00 4.20 C ATOM 481 O GLU A 33 3.997 3.061 -4.535 1.00 53.31 O ATOM 482 CB GLU A 33 6.103 5.358 -3.508 1.00 42.10 C ATOM 483 CG GLU A 33 7.003 6.521 -3.883 1.00 33.31 C ATOM 484 CD GLU A 33 7.438 6.477 -5.332 1.00 4.30 C ATOM 485 OE1 GLU A 33 6.658 6.906 -6.205 1.00 11.03 O ATOM 486 OE2 GLU A 33 8.566 6.018 -5.605 1.00 51.30 O ATOM 0 H GLU A 33 4.424 7.169 -3.414 1.00 4.52 H new ATOM 0 HA GLU A 33 5.043 5.216 -5.366 1.00 23.12 H new ATOM 0 HB2 GLU A 33 5.866 5.420 -2.446 1.00 42.10 H new ATOM 0 HB3 GLU A 33 6.646 4.425 -3.659 1.00 42.10 H new ATOM 0 HG2 GLU A 33 6.478 7.457 -3.693 1.00 33.31 H new ATOM 0 HG3 GLU A 33 7.885 6.514 -3.242 1.00 33.31 H new ATOM 493 N LEU A 34 3.239 4.268 -2.783 1.00 14.44 N ATOM 494 CA LEU A 34 2.342 3.228 -2.292 1.00 63.31 C ATOM 495 C LEU A 34 1.231 2.983 -3.304 1.00 14.21 C ATOM 496 O LEU A 34 0.889 1.842 -3.612 1.00 3.50 O ATOM 497 CB LEU A 34 1.734 3.636 -0.944 1.00 40.43 C ATOM 498 CG LEU A 34 2.740 3.931 0.171 1.00 33.42 C ATOM 499 CD1 LEU A 34 2.016 4.403 1.424 1.00 61.43 C ATOM 500 CD2 LEU A 34 3.584 2.698 0.469 1.00 71.05 C ATOM 0 H LEU A 34 3.249 5.115 -2.214 1.00 14.44 H new ATOM 0 HA LEU A 34 2.915 2.311 -2.155 1.00 63.31 H new ATOM 0 HB2 LEU A 34 1.117 4.522 -1.097 1.00 40.43 H new ATOM 0 HB3 LEU A 34 1.070 2.839 -0.609 1.00 40.43 H new ATOM 0 HG LEU A 34 3.406 4.727 -0.163 1.00 33.42 H new ATOM 0 HD11 LEU A 34 2.744 4.609 2.209 1.00 61.43 H new ATOM 0 HD12 LEU A 34 1.456 5.311 1.200 1.00 61.43 H new ATOM 0 HD13 LEU A 34 1.329 3.627 1.761 1.00 61.43 H new ATOM 0 HD21 LEU A 34 4.294 2.926 1.264 1.00 71.05 H new ATOM 0 HD22 LEU A 34 2.936 1.881 0.785 1.00 71.05 H new ATOM 0 HD23 LEU A 34 4.128 2.403 -0.429 1.00 71.05 H new ATOM 512 N LYS A 35 0.691 4.076 -3.840 1.00 53.54 N ATOM 513 CA LYS A 35 -0.398 4.002 -4.805 1.00 74.24 C ATOM 514 C LYS A 35 0.047 3.350 -6.108 1.00 63.20 C ATOM 515 O LYS A 35 -0.778 2.825 -6.851 1.00 64.34 O ATOM 516 CB LYS A 35 -0.981 5.387 -5.082 1.00 74.51 C ATOM 517 CG LYS A 35 -1.773 5.956 -3.918 1.00 34.31 C ATOM 518 CD LYS A 35 -2.522 7.210 -4.326 1.00 62.51 C ATOM 519 CE LYS A 35 -3.430 7.708 -3.213 1.00 20.13 C ATOM 520 NZ LYS A 35 -4.272 8.851 -3.651 1.00 64.34 N ATOM 0 H LYS A 35 0.993 5.025 -3.620 1.00 53.54 H new ATOM 0 HA LYS A 35 -1.175 3.377 -4.363 1.00 74.24 H new ATOM 0 HB2 LYS A 35 -0.169 6.072 -5.328 1.00 74.51 H new ATOM 0 HB3 LYS A 35 -1.627 5.332 -5.958 1.00 74.51 H new ATOM 0 HG2 LYS A 35 -2.479 5.209 -3.555 1.00 34.31 H new ATOM 0 HG3 LYS A 35 -1.099 6.184 -3.093 1.00 34.31 H new ATOM 0 HD2 LYS A 35 -1.809 7.990 -4.591 1.00 62.51 H new ATOM 0 HD3 LYS A 35 -3.116 7.006 -5.217 1.00 62.51 H new ATOM 0 HE2 LYS A 35 -4.071 6.893 -2.876 1.00 20.13 H new ATOM 0 HE3 LYS A 35 -2.824 8.010 -2.359 1.00 20.13 H new ATOM 0 HZ1 LYS A 35 -4.876 9.160 -2.862 1.00 64.34 H new ATOM 0 HZ2 LYS A 35 -3.661 9.638 -3.948 1.00 64.34 H new ATOM 0 HZ3 LYS A 35 -4.869 8.556 -4.450 1.00 64.34 H new ATOM 534 N GLN A 36 1.346 3.384 -6.382 1.00 33.10 N ATOM 535 CA GLN A 36 1.893 2.718 -7.558 1.00 2.21 C ATOM 536 C GLN A 36 1.614 1.223 -7.503 1.00 34.34 C ATOM 537 O GLN A 36 0.972 0.675 -8.397 1.00 31.51 O ATOM 538 CB GLN A 36 3.399 2.967 -7.679 1.00 21.43 C ATOM 539 CG GLN A 36 3.744 4.316 -8.285 1.00 4.31 C ATOM 540 CD GLN A 36 3.265 4.448 -9.722 1.00 30.23 C ATOM 541 OE1 GLN A 36 2.932 5.541 -10.177 1.00 15.42 O ATOM 542 NE2 GLN A 36 3.252 3.344 -10.456 1.00 13.12 N ATOM 0 H GLN A 36 2.038 3.864 -5.807 1.00 33.10 H new ATOM 0 HA GLN A 36 1.403 3.136 -8.438 1.00 2.21 H new ATOM 0 HB2 GLN A 36 3.851 2.896 -6.690 1.00 21.43 H new ATOM 0 HB3 GLN A 36 3.841 2.180 -8.289 1.00 21.43 H new ATOM 0 HG2 GLN A 36 3.297 5.107 -7.682 1.00 4.31 H new ATOM 0 HG3 GLN A 36 4.824 4.461 -8.251 1.00 4.31 H new ATOM 0 HE21 GLN A 36 3.535 2.455 -10.045 1.00 13.12 H new ATOM 0 HE22 GLN A 36 2.959 3.384 -11.432 1.00 13.12 H new ATOM 551 N GLU A 37 2.069 0.577 -6.437 1.00 25.25 N ATOM 552 CA GLU A 37 1.875 -0.857 -6.283 1.00 63.34 C ATOM 553 C GLU A 37 0.394 -1.183 -6.113 1.00 52.41 C ATOM 554 O GLU A 37 -0.065 -2.257 -6.503 1.00 31.54 O ATOM 555 CB GLU A 37 2.691 -1.383 -5.101 1.00 32.11 C ATOM 556 CG GLU A 37 4.183 -1.164 -5.271 1.00 30.32 C ATOM 557 CD GLU A 37 5.007 -1.861 -4.211 1.00 24.10 C ATOM 558 OE1 GLU A 37 5.336 -3.054 -4.401 1.00 45.31 O ATOM 559 OE2 GLU A 37 5.346 -1.222 -3.197 1.00 32.41 O ATOM 0 H GLU A 37 2.573 1.022 -5.670 1.00 25.25 H new ATOM 0 HA GLU A 37 2.228 -1.354 -7.187 1.00 63.34 H new ATOM 0 HB2 GLU A 37 2.358 -0.890 -4.188 1.00 32.11 H new ATOM 0 HB3 GLU A 37 2.497 -2.448 -4.977 1.00 32.11 H new ATOM 0 HG2 GLU A 37 4.488 -1.523 -6.254 1.00 30.32 H new ATOM 0 HG3 GLU A 37 4.393 -0.095 -5.242 1.00 30.32 H new ATOM 566 N LEU A 38 -0.351 -0.236 -5.551 1.00 74.31 N ATOM 567 CA LEU A 38 -1.795 -0.376 -5.420 1.00 45.30 C ATOM 568 C LEU A 38 -2.467 -0.422 -6.794 1.00 21.02 C ATOM 569 O LEU A 38 -3.114 -1.409 -7.138 1.00 53.04 O ATOM 570 CB LEU A 38 -2.385 0.772 -4.591 1.00 74.23 C ATOM 571 CG LEU A 38 -2.094 0.725 -3.088 1.00 41.01 C ATOM 572 CD1 LEU A 38 -2.503 2.031 -2.430 1.00 34.34 C ATOM 573 CD2 LEU A 38 -2.826 -0.437 -2.436 1.00 44.05 C ATOM 0 H LEU A 38 0.023 0.637 -5.179 1.00 74.31 H new ATOM 0 HA LEU A 38 -1.988 -1.316 -4.903 1.00 45.30 H new ATOM 0 HB2 LEU A 38 -2.005 1.714 -4.987 1.00 74.23 H new ATOM 0 HB3 LEU A 38 -3.466 0.780 -4.733 1.00 74.23 H new ATOM 0 HG LEU A 38 -1.022 0.581 -2.952 1.00 41.01 H new ATOM 0 HD11 LEU A 38 -2.290 1.983 -1.362 1.00 34.34 H new ATOM 0 HD12 LEU A 38 -1.943 2.854 -2.875 1.00 34.34 H new ATOM 0 HD13 LEU A 38 -3.570 2.196 -2.580 1.00 34.34 H new ATOM 0 HD21 LEU A 38 -2.606 -0.453 -1.369 1.00 44.05 H new ATOM 0 HD22 LEU A 38 -3.900 -0.320 -2.584 1.00 44.05 H new ATOM 0 HD23 LEU A 38 -2.498 -1.373 -2.888 1.00 44.05 H new ATOM 585 N LYS A 39 -2.286 0.636 -7.584 1.00 61.44 N ATOM 586 CA LYS A 39 -2.971 0.763 -8.873 1.00 51.15 C ATOM 587 C LYS A 39 -2.554 -0.345 -9.840 1.00 65.53 C ATOM 588 O LYS A 39 -3.357 -0.801 -10.653 1.00 40.41 O ATOM 589 CB LYS A 39 -2.715 2.145 -9.497 1.00 12.02 C ATOM 590 CG LYS A 39 -1.284 2.365 -9.973 1.00 13.15 C ATOM 591 CD LYS A 39 -1.084 3.772 -10.518 1.00 4.35 C ATOM 592 CE LYS A 39 -1.178 4.821 -9.418 1.00 13.53 C ATOM 593 NZ LYS A 39 -1.056 6.204 -9.952 1.00 70.23 N ATOM 0 H LYS A 39 -1.672 1.418 -7.356 1.00 61.44 H new ATOM 0 HA LYS A 39 -4.040 0.660 -8.686 1.00 51.15 H new ATOM 0 HB2 LYS A 39 -3.391 2.280 -10.342 1.00 12.02 H new ATOM 0 HB3 LYS A 39 -2.963 2.913 -8.764 1.00 12.02 H new ATOM 0 HG2 LYS A 39 -0.595 2.193 -9.146 1.00 13.15 H new ATOM 0 HG3 LYS A 39 -1.041 1.637 -10.747 1.00 13.15 H new ATOM 0 HD2 LYS A 39 -0.110 3.839 -11.003 1.00 4.35 H new ATOM 0 HD3 LYS A 39 -1.835 3.977 -11.281 1.00 4.35 H new ATOM 0 HE2 LYS A 39 -2.130 4.716 -8.898 1.00 13.53 H new ATOM 0 HE3 LYS A 39 -0.393 4.646 -8.683 1.00 13.53 H new ATOM 0 HZ1 LYS A 39 -1.125 6.886 -9.170 1.00 70.23 H new ATOM 0 HZ2 LYS A 39 -0.137 6.313 -10.426 1.00 70.23 H new ATOM 0 HZ3 LYS A 39 -1.820 6.381 -10.634 1.00 70.23 H new ATOM 607 N LEU A 40 -1.303 -0.791 -9.736 1.00 22.13 N ATOM 608 CA LEU A 40 -0.801 -1.870 -10.582 1.00 43.14 C ATOM 609 C LEU A 40 -1.513 -3.182 -10.269 1.00 52.10 C ATOM 610 O LEU A 40 -1.706 -4.021 -11.149 1.00 20.52 O ATOM 611 CB LEU A 40 0.710 -2.039 -10.409 1.00 3.45 C ATOM 612 CG LEU A 40 1.562 -0.883 -10.937 1.00 11.32 C ATOM 613 CD1 LEU A 40 3.031 -1.137 -10.644 1.00 61.25 C ATOM 614 CD2 LEU A 40 1.339 -0.694 -12.429 1.00 75.30 C ATOM 0 H LEU A 40 -0.620 -0.422 -9.075 1.00 22.13 H new ATOM 0 HA LEU A 40 -1.005 -1.602 -11.619 1.00 43.14 H new ATOM 0 HB2 LEU A 40 0.925 -2.172 -9.349 1.00 3.45 H new ATOM 0 HB3 LEU A 40 1.017 -2.955 -10.914 1.00 3.45 H new ATOM 0 HG LEU A 40 1.260 0.033 -10.429 1.00 11.32 H new ATOM 0 HD11 LEU A 40 3.627 -0.307 -11.025 1.00 61.25 H new ATOM 0 HD12 LEU A 40 3.177 -1.225 -9.567 1.00 61.25 H new ATOM 0 HD13 LEU A 40 3.344 -2.061 -11.129 1.00 61.25 H new ATOM 0 HD21 LEU A 40 1.953 0.132 -12.787 1.00 75.30 H new ATOM 0 HD22 LEU A 40 1.616 -1.607 -12.957 1.00 75.30 H new ATOM 0 HD23 LEU A 40 0.288 -0.472 -12.615 1.00 75.30 H new ATOM 626 N ARG A 41 -1.921 -3.346 -9.020 1.00 10.34 N ATOM 627 CA ARG A 41 -2.623 -4.549 -8.601 1.00 71.20 C ATOM 628 C ARG A 41 -4.126 -4.294 -8.528 1.00 63.51 C ATOM 629 O ARG A 41 -4.874 -5.111 -7.993 1.00 60.11 O ATOM 630 CB ARG A 41 -2.108 -5.019 -7.240 1.00 75.45 C ATOM 631 CG ARG A 41 -0.622 -5.339 -7.223 1.00 34.43 C ATOM 632 CD ARG A 41 -0.184 -5.869 -5.866 1.00 21.51 C ATOM 633 NE ARG A 41 1.255 -6.130 -5.803 1.00 2.22 N ATOM 634 CZ ARG A 41 1.795 -7.350 -5.839 1.00 53.25 C ATOM 635 NH1 ARG A 41 1.032 -8.417 -6.037 1.00 31.11 N ATOM 636 NH2 ARG A 41 3.107 -7.493 -5.706 1.00 14.43 N ATOM 0 H ARG A 41 -1.778 -2.660 -8.278 1.00 10.34 H new ATOM 0 HA ARG A 41 -2.435 -5.329 -9.339 1.00 71.20 H new ATOM 0 HB2 ARG A 41 -2.312 -4.247 -6.498 1.00 75.45 H new ATOM 0 HB3 ARG A 41 -2.665 -5.906 -6.938 1.00 75.45 H new ATOM 0 HG2 ARG A 41 -0.398 -6.077 -7.993 1.00 34.43 H new ATOM 0 HG3 ARG A 41 -0.052 -4.442 -7.466 1.00 34.43 H new ATOM 0 HD2 ARG A 41 -0.453 -5.148 -5.094 1.00 21.51 H new ATOM 0 HD3 ARG A 41 -0.727 -6.789 -5.647 1.00 21.51 H new ATOM 0 HE ARG A 41 1.884 -5.330 -5.727 1.00 2.22 H new ATOM 0 HH11 ARG A 41 0.026 -8.308 -6.163 1.00 31.11 H new ATOM 0 HH12 ARG A 41 1.452 -9.346 -6.063 1.00 31.11 H new ATOM 0 HH21 ARG A 41 3.699 -6.672 -5.577 1.00 14.43 H new ATOM 0 HH22 ARG A 41 3.524 -8.424 -5.733 1.00 14.43 H new ATOM 650 N SER A 42 -4.552 -3.144 -9.064 1.00 55.33 N ATOM 651 CA SER A 42 -5.965 -2.757 -9.090 1.00 23.42 C ATOM 652 C SER A 42 -6.528 -2.610 -7.674 1.00 53.52 C ATOM 653 O SER A 42 -7.730 -2.738 -7.446 1.00 60.04 O ATOM 654 CB SER A 42 -6.778 -3.771 -9.904 1.00 74.23 C ATOM 655 OG SER A 42 -6.300 -3.837 -11.241 1.00 60.25 O ATOM 0 H SER A 42 -3.928 -2.459 -9.490 1.00 55.33 H new ATOM 0 HA SER A 42 -6.043 -1.783 -9.574 1.00 23.42 H new ATOM 0 HB2 SER A 42 -6.712 -4.755 -9.439 1.00 74.23 H new ATOM 0 HB3 SER A 42 -7.830 -3.487 -9.902 1.00 74.23 H new ATOM 0 HG SER A 42 -6.829 -4.490 -11.746 1.00 60.25 H new ATOM 661 N LEU A 43 -5.642 -2.310 -6.735 1.00 52.41 N ATOM 662 CA LEU A 43 -6.012 -2.117 -5.342 1.00 22.32 C ATOM 663 C LEU A 43 -6.611 -0.730 -5.134 1.00 73.32 C ATOM 664 O LEU A 43 -6.339 0.193 -5.904 1.00 61.24 O ATOM 665 CB LEU A 43 -4.775 -2.295 -4.459 1.00 30.21 C ATOM 666 CG LEU A 43 -4.293 -3.735 -4.293 1.00 41.13 C ATOM 667 CD1 LEU A 43 -2.838 -3.762 -3.859 1.00 4.40 C ATOM 668 CD2 LEU A 43 -5.150 -4.455 -3.269 1.00 70.42 C ATOM 0 H LEU A 43 -4.645 -2.194 -6.919 1.00 52.41 H new ATOM 0 HA LEU A 43 -6.763 -2.858 -5.068 1.00 22.32 H new ATOM 0 HB2 LEU A 43 -3.961 -1.703 -4.878 1.00 30.21 H new ATOM 0 HB3 LEU A 43 -4.991 -1.886 -3.472 1.00 30.21 H new ATOM 0 HG LEU A 43 -4.381 -4.243 -5.254 1.00 41.13 H new ATOM 0 HD11 LEU A 43 -2.511 -4.796 -3.746 1.00 4.40 H new ATOM 0 HD12 LEU A 43 -2.224 -3.268 -4.612 1.00 4.40 H new ATOM 0 HD13 LEU A 43 -2.733 -3.242 -2.907 1.00 4.40 H new ATOM 0 HD21 LEU A 43 -4.799 -5.481 -3.157 1.00 70.42 H new ATOM 0 HD22 LEU A 43 -5.080 -3.941 -2.310 1.00 70.42 H new ATOM 0 HD23 LEU A 43 -6.188 -4.461 -3.603 1.00 70.42 H new ATOM 680 N PRO A 44 -7.446 -0.568 -4.096 1.00 54.13 N ATOM 681 CA PRO A 44 -8.052 0.719 -3.767 1.00 41.30 C ATOM 682 C PRO A 44 -7.031 1.716 -3.226 1.00 71.12 C ATOM 683 O PRO A 44 -6.482 1.532 -2.134 1.00 43.44 O ATOM 684 CB PRO A 44 -9.088 0.380 -2.685 1.00 35.11 C ATOM 685 CG PRO A 44 -9.199 -1.108 -2.683 1.00 52.34 C ATOM 686 CD PRO A 44 -7.881 -1.622 -3.171 1.00 53.42 C ATOM 0 HA PRO A 44 -8.485 1.193 -4.648 1.00 41.30 H new ATOM 0 HB2 PRO A 44 -8.771 0.750 -1.710 1.00 35.11 H new ATOM 0 HB3 PRO A 44 -10.050 0.844 -2.905 1.00 35.11 H new ATOM 0 HG2 PRO A 44 -9.417 -1.481 -1.682 1.00 52.34 H new ATOM 0 HG3 PRO A 44 -10.011 -1.439 -3.331 1.00 52.34 H new ATOM 0 HD2 PRO A 44 -7.173 -1.761 -2.354 1.00 53.42 H new ATOM 0 HD3 PRO A 44 -7.982 -2.584 -3.673 1.00 53.42 H new ATOM 694 N VAL A 45 -6.780 2.768 -3.997 1.00 32.13 N ATOM 695 CA VAL A 45 -5.876 3.838 -3.582 1.00 54.25 C ATOM 696 C VAL A 45 -6.626 4.862 -2.738 1.00 41.40 C ATOM 697 O VAL A 45 -6.044 5.822 -2.233 1.00 61.44 O ATOM 698 CB VAL A 45 -5.237 4.552 -4.797 1.00 51.32 C ATOM 699 CG1 VAL A 45 -4.452 3.568 -5.648 1.00 64.52 C ATOM 700 CG2 VAL A 45 -6.297 5.258 -5.631 1.00 0.44 C ATOM 0 H VAL A 45 -7.193 2.904 -4.920 1.00 32.13 H new ATOM 0 HA VAL A 45 -5.080 3.381 -2.994 1.00 54.25 H new ATOM 0 HB VAL A 45 -4.545 5.305 -4.420 1.00 51.32 H new ATOM 0 HG11 VAL A 45 -4.011 4.091 -6.497 1.00 64.52 H new ATOM 0 HG12 VAL A 45 -3.661 3.119 -5.048 1.00 64.52 H new ATOM 0 HG13 VAL A 45 -5.120 2.787 -6.011 1.00 64.52 H new ATOM 0 HG21 VAL A 45 -5.823 5.752 -6.479 1.00 0.44 H new ATOM 0 HG22 VAL A 45 -7.020 4.528 -5.994 1.00 0.44 H new ATOM 0 HG23 VAL A 45 -6.808 6.000 -5.018 1.00 0.44 H new ATOM 710 N SER A 46 -7.928 4.646 -2.604 1.00 4.13 N ATOM 711 CA SER A 46 -8.787 5.533 -1.837 1.00 32.21 C ATOM 712 C SER A 46 -8.501 5.405 -0.342 1.00 21.42 C ATOM 713 O SER A 46 -8.350 4.296 0.177 1.00 42.43 O ATOM 714 CB SER A 46 -10.248 5.188 -2.127 1.00 42.40 C ATOM 715 OG SER A 46 -10.461 5.038 -3.522 1.00 40.11 O ATOM 0 H SER A 46 -8.415 3.854 -3.023 1.00 4.13 H new ATOM 0 HA SER A 46 -8.588 6.564 -2.130 1.00 32.21 H new ATOM 0 HB2 SER A 46 -10.518 4.266 -1.612 1.00 42.40 H new ATOM 0 HB3 SER A 46 -10.896 5.973 -1.737 1.00 42.40 H new ATOM 0 HG SER A 46 -11.401 4.816 -3.687 1.00 40.11 H new ATOM 721 N GLY A 47 -8.417 6.536 0.340 1.00 53.22 N ATOM 722 CA GLY A 47 -8.143 6.522 1.761 1.00 1.40 C ATOM 723 C GLY A 47 -6.906 7.317 2.105 1.00 2.52 C ATOM 724 O GLY A 47 -6.358 8.028 1.255 1.00 63.31 O ATOM 0 H GLY A 47 -8.534 7.465 -0.066 1.00 53.22 H new ATOM 0 HA2 GLY A 47 -8.998 6.930 2.299 1.00 1.40 H new ATOM 0 HA3 GLY A 47 -8.017 5.492 2.096 1.00 1.40 H new ATOM 728 N THR A 48 -6.469 7.203 3.346 1.00 30.02 N ATOM 729 CA THR A 48 -5.294 7.912 3.816 1.00 21.40 C ATOM 730 C THR A 48 -4.049 7.041 3.700 1.00 40.31 C ATOM 731 O THR A 48 -4.145 5.839 3.435 1.00 14.21 O ATOM 732 CB THR A 48 -5.473 8.357 5.282 1.00 1.04 C ATOM 733 OG1 THR A 48 -5.747 7.216 6.104 1.00 33.23 O ATOM 734 CG2 THR A 48 -6.609 9.361 5.403 1.00 61.25 C ATOM 0 H THR A 48 -6.916 6.619 4.053 1.00 30.02 H new ATOM 0 HA THR A 48 -5.169 8.794 3.187 1.00 21.40 H new ATOM 0 HB THR A 48 -4.551 8.833 5.615 1.00 1.04 H new ATOM 0 HG1 THR A 48 -5.859 7.502 7.035 1.00 33.23 H new ATOM 0 HG21 THR A 48 -6.719 9.662 6.445 1.00 61.25 H new ATOM 0 HG22 THR A 48 -6.387 10.237 4.793 1.00 61.25 H new ATOM 0 HG23 THR A 48 -7.537 8.904 5.058 1.00 61.25 H new ATOM 742 N LYS A 49 -2.888 7.656 3.894 1.00 63.32 N ATOM 743 CA LYS A 49 -1.613 6.943 3.856 1.00 23.14 C ATOM 744 C LYS A 49 -1.616 5.767 4.831 1.00 34.40 C ATOM 745 O LYS A 49 -1.147 4.678 4.498 1.00 2.32 O ATOM 746 CB LYS A 49 -0.459 7.900 4.184 1.00 12.22 C ATOM 747 CG LYS A 49 0.904 7.225 4.250 1.00 4.23 C ATOM 748 CD LYS A 49 2.006 8.225 4.560 1.00 2.10 C ATOM 749 CE LYS A 49 3.352 7.537 4.733 1.00 3.12 C ATOM 750 NZ LYS A 49 4.440 8.511 5.003 1.00 24.11 N ATOM 0 H LYS A 49 -2.802 8.655 4.081 1.00 63.32 H new ATOM 0 HA LYS A 49 -1.472 6.551 2.849 1.00 23.14 H new ATOM 0 HB2 LYS A 49 -0.427 8.687 3.430 1.00 12.22 H new ATOM 0 HB3 LYS A 49 -0.661 8.382 5.140 1.00 12.22 H new ATOM 0 HG2 LYS A 49 0.890 6.449 5.015 1.00 4.23 H new ATOM 0 HG3 LYS A 49 1.114 6.733 3.300 1.00 4.23 H new ATOM 0 HD2 LYS A 49 2.071 8.957 3.755 1.00 2.10 H new ATOM 0 HD3 LYS A 49 1.757 8.772 5.469 1.00 2.10 H new ATOM 0 HE2 LYS A 49 3.292 6.823 5.554 1.00 3.12 H new ATOM 0 HE3 LYS A 49 3.588 6.969 3.833 1.00 3.12 H new ATOM 0 HZ1 LYS A 49 5.292 8.002 5.314 1.00 24.11 H new ATOM 0 HZ2 LYS A 49 4.652 9.044 4.135 1.00 24.11 H new ATOM 0 HZ3 LYS A 49 4.139 9.170 5.749 1.00 24.11 H new ATOM 764 N THR A 50 -2.167 5.992 6.021 1.00 60.33 N ATOM 765 CA THR A 50 -2.239 4.965 7.052 1.00 20.24 C ATOM 766 C THR A 50 -2.993 3.736 6.542 1.00 0.02 C ATOM 767 O THR A 50 -2.594 2.596 6.790 1.00 1.44 O ATOM 768 CB THR A 50 -2.939 5.515 8.308 1.00 15.24 C ATOM 769 OG1 THR A 50 -2.458 6.839 8.582 1.00 62.43 O ATOM 770 CG2 THR A 50 -2.679 4.622 9.513 1.00 54.25 C ATOM 0 H THR A 50 -2.573 6.886 6.295 1.00 60.33 H new ATOM 0 HA THR A 50 -1.221 4.672 7.307 1.00 20.24 H new ATOM 0 HB THR A 50 -4.013 5.539 8.122 1.00 15.24 H new ATOM 0 HG1 THR A 50 -2.904 7.191 9.380 1.00 62.43 H new ATOM 0 HG21 THR A 50 -3.185 5.033 10.387 1.00 54.25 H new ATOM 0 HG22 THR A 50 -3.059 3.620 9.312 1.00 54.25 H new ATOM 0 HG23 THR A 50 -1.607 4.572 9.704 1.00 54.25 H new ATOM 778 N GLU A 51 -4.074 3.980 5.808 1.00 35.02 N ATOM 779 CA GLU A 51 -4.874 2.903 5.239 1.00 41.43 C ATOM 780 C GLU A 51 -4.101 2.161 4.160 1.00 45.22 C ATOM 781 O GLU A 51 -4.079 0.935 4.136 1.00 41.41 O ATOM 782 CB GLU A 51 -6.162 3.454 4.634 1.00 12.22 C ATOM 783 CG GLU A 51 -7.107 4.064 5.648 1.00 43.20 C ATOM 784 CD GLU A 51 -8.329 4.661 4.991 1.00 3.03 C ATOM 785 OE1 GLU A 51 -9.153 3.892 4.451 1.00 34.12 O ATOM 786 OE2 GLU A 51 -8.467 5.905 5.006 1.00 13.43 O ATOM 0 H GLU A 51 -4.416 4.917 5.593 1.00 35.02 H new ATOM 0 HA GLU A 51 -5.115 2.212 6.047 1.00 41.43 H new ATOM 0 HB2 GLU A 51 -5.908 4.209 3.890 1.00 12.22 H new ATOM 0 HB3 GLU A 51 -6.678 2.650 4.109 1.00 12.22 H new ATOM 0 HG2 GLU A 51 -7.415 3.300 6.362 1.00 43.20 H new ATOM 0 HG3 GLU A 51 -6.585 4.836 6.213 1.00 43.20 H new ATOM 793 N LEU A 52 -3.466 2.919 3.273 1.00 14.01 N ATOM 794 CA LEU A 52 -2.748 2.347 2.142 1.00 32.41 C ATOM 795 C LEU A 52 -1.657 1.386 2.612 1.00 1.24 C ATOM 796 O LEU A 52 -1.481 0.307 2.045 1.00 24.41 O ATOM 797 CB LEU A 52 -2.135 3.459 1.288 1.00 4.51 C ATOM 798 CG LEU A 52 -3.119 4.530 0.803 1.00 51.21 C ATOM 799 CD1 LEU A 52 -2.413 5.536 -0.095 1.00 51.24 C ATOM 800 CD2 LEU A 52 -4.297 3.894 0.076 1.00 31.33 C ATOM 0 H LEU A 52 -3.435 3.938 3.317 1.00 14.01 H new ATOM 0 HA LEU A 52 -3.461 1.785 1.539 1.00 32.41 H new ATOM 0 HB2 LEU A 52 -1.349 3.946 1.865 1.00 4.51 H new ATOM 0 HB3 LEU A 52 -1.659 3.006 0.418 1.00 4.51 H new ATOM 0 HG LEU A 52 -3.505 5.058 1.675 1.00 51.21 H new ATOM 0 HD11 LEU A 52 -3.127 6.289 -0.430 1.00 51.24 H new ATOM 0 HD12 LEU A 52 -1.610 6.020 0.461 1.00 51.24 H new ATOM 0 HD13 LEU A 52 -1.996 5.021 -0.961 1.00 51.24 H new ATOM 0 HD21 LEU A 52 -4.982 4.673 -0.259 1.00 31.33 H new ATOM 0 HD22 LEU A 52 -3.934 3.335 -0.786 1.00 31.33 H new ATOM 0 HD23 LEU A 52 -4.820 3.218 0.752 1.00 31.33 H new ATOM 812 N ILE A 53 -0.943 1.781 3.660 1.00 73.31 N ATOM 813 CA ILE A 53 0.115 0.956 4.227 1.00 70.22 C ATOM 814 C ILE A 53 -0.444 -0.374 4.729 1.00 54.10 C ATOM 815 O ILE A 53 0.014 -1.448 4.331 1.00 55.01 O ATOM 816 CB ILE A 53 0.820 1.687 5.391 1.00 51.25 C ATOM 817 CG1 ILE A 53 1.442 2.997 4.900 1.00 5.00 C ATOM 818 CG2 ILE A 53 1.877 0.795 6.020 1.00 42.52 C ATOM 819 CD1 ILE A 53 2.022 3.847 6.011 1.00 42.23 C ATOM 0 H ILE A 53 -1.080 2.673 4.136 1.00 73.31 H new ATOM 0 HA ILE A 53 0.840 0.763 3.437 1.00 70.22 H new ATOM 0 HB ILE A 53 0.076 1.923 6.152 1.00 51.25 H new ATOM 0 HG12 ILE A 53 2.228 2.769 4.180 1.00 5.00 H new ATOM 0 HG13 ILE A 53 0.683 3.574 4.371 1.00 5.00 H new ATOM 0 HG21 ILE A 53 2.363 1.327 6.838 1.00 42.52 H new ATOM 0 HG22 ILE A 53 1.407 -0.110 6.405 1.00 42.52 H new ATOM 0 HG23 ILE A 53 2.621 0.527 5.269 1.00 42.52 H new ATOM 0 HD11 ILE A 53 2.445 4.759 5.589 1.00 42.23 H new ATOM 0 HD12 ILE A 53 1.235 4.106 6.719 1.00 42.23 H new ATOM 0 HD13 ILE A 53 2.804 3.289 6.526 1.00 42.23 H new ATOM 831 N GLU A 54 -1.458 -0.293 5.583 1.00 63.20 N ATOM 832 CA GLU A 54 -2.056 -1.480 6.185 1.00 40.03 C ATOM 833 C GLU A 54 -2.772 -2.332 5.139 1.00 60.34 C ATOM 834 O GLU A 54 -2.784 -3.558 5.229 1.00 65.25 O ATOM 835 CB GLU A 54 -3.022 -1.070 7.294 1.00 75.24 C ATOM 836 CG GLU A 54 -2.339 -0.383 8.468 1.00 20.01 C ATOM 837 CD GLU A 54 -1.465 -1.325 9.273 1.00 52.15 C ATOM 838 OE1 GLU A 54 -0.317 -1.595 8.861 1.00 73.12 O ATOM 839 OE2 GLU A 54 -1.926 -1.801 10.333 1.00 52.44 O ATOM 0 H GLU A 54 -1.885 0.586 5.875 1.00 63.20 H new ATOM 0 HA GLU A 54 -1.257 -2.085 6.614 1.00 40.03 H new ATOM 0 HB2 GLU A 54 -3.776 -0.401 6.880 1.00 75.24 H new ATOM 0 HB3 GLU A 54 -3.545 -1.955 7.655 1.00 75.24 H new ATOM 0 HG2 GLU A 54 -1.731 0.442 8.097 1.00 20.01 H new ATOM 0 HG3 GLU A 54 -3.097 0.049 9.121 1.00 20.01 H new ATOM 846 N ARG A 55 -3.358 -1.677 4.145 1.00 54.24 N ATOM 847 CA ARG A 55 -4.056 -2.368 3.066 1.00 63.54 C ATOM 848 C ARG A 55 -3.081 -3.231 2.270 1.00 65.22 C ATOM 849 O ARG A 55 -3.350 -4.404 1.999 1.00 72.22 O ATOM 850 CB ARG A 55 -4.748 -1.347 2.159 1.00 75.44 C ATOM 851 CG ARG A 55 -5.660 -1.954 1.109 1.00 64.14 C ATOM 852 CD ARG A 55 -6.562 -0.897 0.494 1.00 44.31 C ATOM 853 NE ARG A 55 -7.397 -0.252 1.508 1.00 13.41 N ATOM 854 CZ ARG A 55 -7.760 1.029 1.487 1.00 4.02 C ATOM 855 NH1 ARG A 55 -7.399 1.813 0.481 1.00 20.12 N ATOM 856 NH2 ARG A 55 -8.484 1.526 2.487 1.00 74.13 N ATOM 0 H ARG A 55 -3.364 -0.660 4.063 1.00 54.24 H new ATOM 0 HA ARG A 55 -4.815 -3.024 3.493 1.00 63.54 H new ATOM 0 HB2 ARG A 55 -5.331 -0.666 2.779 1.00 75.44 H new ATOM 0 HB3 ARG A 55 -3.986 -0.749 1.659 1.00 75.44 H new ATOM 0 HG2 ARG A 55 -5.060 -2.424 0.329 1.00 64.14 H new ATOM 0 HG3 ARG A 55 -6.268 -2.738 1.560 1.00 64.14 H new ATOM 0 HD2 ARG A 55 -5.954 -0.146 -0.010 1.00 44.31 H new ATOM 0 HD3 ARG A 55 -7.197 -1.355 -0.265 1.00 44.31 H new ATOM 0 HE ARG A 55 -7.724 -0.824 2.286 1.00 13.41 H new ATOM 0 HH11 ARG A 55 -6.839 1.436 -0.284 1.00 20.12 H new ATOM 0 HH12 ARG A 55 -7.681 2.793 0.472 1.00 20.12 H new ATOM 0 HH21 ARG A 55 -8.758 0.926 3.265 1.00 74.13 H new ATOM 0 HH22 ARG A 55 -8.764 2.507 2.475 1.00 74.13 H new ATOM 870 N LEU A 56 -1.938 -2.647 1.919 1.00 3.25 N ATOM 871 CA LEU A 56 -0.878 -3.380 1.240 1.00 24.12 C ATOM 872 C LEU A 56 -0.405 -4.546 2.094 1.00 23.45 C ATOM 873 O LEU A 56 -0.238 -5.663 1.602 1.00 54.32 O ATOM 874 CB LEU A 56 0.296 -2.449 0.928 1.00 51.44 C ATOM 875 CG LEU A 56 0.097 -1.528 -0.277 1.00 32.32 C ATOM 876 CD1 LEU A 56 1.240 -0.530 -0.378 1.00 74.13 C ATOM 877 CD2 LEU A 56 -0.003 -2.345 -1.557 1.00 53.30 C ATOM 0 H LEU A 56 -1.724 -1.665 2.095 1.00 3.25 H new ATOM 0 HA LEU A 56 -1.276 -3.772 0.304 1.00 24.12 H new ATOM 0 HB2 LEU A 56 0.494 -1.834 1.806 1.00 51.44 H new ATOM 0 HB3 LEU A 56 1.185 -3.056 0.757 1.00 51.44 H new ATOM 0 HG LEU A 56 -0.834 -0.977 -0.140 1.00 32.32 H new ATOM 0 HD11 LEU A 56 1.083 0.117 -1.241 1.00 74.13 H new ATOM 0 HD12 LEU A 56 1.276 0.075 0.528 1.00 74.13 H new ATOM 0 HD13 LEU A 56 2.182 -1.066 -0.494 1.00 74.13 H new ATOM 0 HD21 LEU A 56 -0.144 -1.676 -2.406 1.00 53.30 H new ATOM 0 HD22 LEU A 56 0.914 -2.918 -1.696 1.00 53.30 H new ATOM 0 HD23 LEU A 56 -0.850 -3.027 -1.488 1.00 53.30 H new ATOM 889 N ARG A 57 -0.204 -4.282 3.378 1.00 2.15 N ATOM 890 CA ARG A 57 0.242 -5.305 4.314 1.00 65.41 C ATOM 891 C ARG A 57 -0.753 -6.454 4.404 1.00 54.24 C ATOM 892 O ARG A 57 -0.380 -7.613 4.260 1.00 14.20 O ATOM 893 CB ARG A 57 0.462 -4.706 5.701 1.00 11.21 C ATOM 894 CG ARG A 57 1.710 -3.852 5.807 1.00 31.11 C ATOM 895 CD ARG A 57 1.806 -3.200 7.172 1.00 2.31 C ATOM 896 NE ARG A 57 3.097 -2.556 7.389 1.00 55.30 N ATOM 897 CZ ARG A 57 3.306 -1.577 8.270 1.00 43.22 C ATOM 898 NH1 ARG A 57 2.295 -1.091 8.985 1.00 11.01 N ATOM 899 NH2 ARG A 57 4.524 -1.073 8.428 1.00 61.53 N ATOM 0 H ARG A 57 -0.344 -3.363 3.797 1.00 2.15 H new ATOM 0 HA ARG A 57 1.186 -5.699 3.938 1.00 65.41 H new ATOM 0 HB2 ARG A 57 -0.405 -4.101 5.967 1.00 11.21 H new ATOM 0 HB3 ARG A 57 0.523 -5.514 6.430 1.00 11.21 H new ATOM 0 HG2 ARG A 57 2.592 -4.467 5.631 1.00 31.11 H new ATOM 0 HG3 ARG A 57 1.697 -3.084 5.033 1.00 31.11 H new ATOM 0 HD2 ARG A 57 1.012 -2.461 7.276 1.00 2.31 H new ATOM 0 HD3 ARG A 57 1.644 -3.952 7.944 1.00 2.31 H new ATOM 0 HE ARG A 57 3.890 -2.875 6.832 1.00 55.30 H new ATOM 0 HH11 ARG A 57 1.355 -1.467 8.861 1.00 11.01 H new ATOM 0 HH12 ARG A 57 2.460 -0.342 9.658 1.00 11.01 H new ATOM 0 HH21 ARG A 57 5.301 -1.435 7.875 1.00 61.53 H new ATOM 0 HH22 ARG A 57 4.683 -0.324 9.102 1.00 61.53 H new ATOM 913 N ALA A 58 -2.017 -6.125 4.628 1.00 22.21 N ATOM 914 CA ALA A 58 -3.063 -7.131 4.776 1.00 74.32 C ATOM 915 C ALA A 58 -3.209 -7.974 3.513 1.00 54.12 C ATOM 916 O ALA A 58 -3.555 -9.155 3.575 1.00 42.42 O ATOM 917 CB ALA A 58 -4.384 -6.468 5.121 1.00 45.30 C ATOM 0 H ALA A 58 -2.346 -5.163 4.712 1.00 22.21 H new ATOM 0 HA ALA A 58 -2.774 -7.796 5.590 1.00 74.32 H new ATOM 0 HB1 ALA A 58 -5.156 -7.230 5.229 1.00 45.30 H new ATOM 0 HB2 ALA A 58 -4.282 -5.920 6.057 1.00 45.30 H new ATOM 0 HB3 ALA A 58 -4.664 -5.778 4.325 1.00 45.30 H new ATOM 923 N TYR A 59 -2.945 -7.362 2.369 1.00 4.22 N ATOM 924 CA TYR A 59 -3.027 -8.063 1.099 1.00 50.11 C ATOM 925 C TYR A 59 -1.816 -8.972 0.904 1.00 44.23 C ATOM 926 O TYR A 59 -1.959 -10.131 0.530 1.00 73.33 O ATOM 927 CB TYR A 59 -3.130 -7.062 -0.057 1.00 50.31 C ATOM 928 CG TYR A 59 -3.198 -7.717 -1.419 1.00 14.33 C ATOM 929 CD1 TYR A 59 -4.346 -8.380 -1.834 1.00 53.03 C ATOM 930 CD2 TYR A 59 -2.111 -7.683 -2.282 1.00 75.23 C ATOM 931 CE1 TYR A 59 -4.411 -8.988 -3.073 1.00 40.43 C ATOM 932 CE2 TYR A 59 -2.167 -8.291 -3.522 1.00 75.55 C ATOM 933 CZ TYR A 59 -3.317 -8.942 -3.911 1.00 63.02 C ATOM 934 OH TYR A 59 -3.373 -9.553 -5.143 1.00 34.11 O ATOM 0 H TYR A 59 -2.672 -6.382 2.295 1.00 4.22 H new ATOM 0 HA TYR A 59 -3.924 -8.682 1.108 1.00 50.11 H new ATOM 0 HB2 TYR A 59 -4.017 -6.445 0.085 1.00 50.31 H new ATOM 0 HB3 TYR A 59 -2.269 -6.394 -0.026 1.00 50.31 H new ATOM 0 HD1 TYR A 59 -5.202 -8.421 -1.177 1.00 53.03 H new ATOM 0 HD2 TYR A 59 -1.208 -7.174 -1.980 1.00 75.23 H new ATOM 0 HE1 TYR A 59 -5.312 -9.496 -3.383 1.00 40.43 H new ATOM 0 HE2 TYR A 59 -1.313 -8.256 -4.183 1.00 75.55 H new ATOM 0 HH TYR A 59 -2.521 -9.427 -5.610 1.00 34.11 H new ATOM 944 N GLN A 60 -0.628 -8.448 1.170 1.00 3.53 N ATOM 945 CA GLN A 60 0.603 -9.202 0.951 1.00 4.45 C ATOM 946 C GLN A 60 0.771 -10.303 1.996 1.00 20.43 C ATOM 947 O GLN A 60 1.278 -11.385 1.689 1.00 51.13 O ATOM 948 CB GLN A 60 1.809 -8.256 0.967 1.00 60.12 C ATOM 949 CG GLN A 60 3.123 -8.896 0.534 1.00 33.00 C ATOM 950 CD GLN A 60 4.012 -9.276 1.705 1.00 14.45 C ATOM 951 OE1 GLN A 60 4.824 -8.473 2.167 1.00 21.41 O ATOM 952 NE2 GLN A 60 3.877 -10.501 2.180 1.00 60.52 N ATOM 0 H GLN A 60 -0.488 -7.507 1.537 1.00 3.53 H new ATOM 0 HA GLN A 60 0.541 -9.680 -0.027 1.00 4.45 H new ATOM 0 HB2 GLN A 60 1.599 -7.410 0.313 1.00 60.12 H new ATOM 0 HB3 GLN A 60 1.929 -7.858 1.975 1.00 60.12 H new ATOM 0 HG2 GLN A 60 2.910 -9.787 -0.057 1.00 33.00 H new ATOM 0 HG3 GLN A 60 3.661 -8.205 -0.114 1.00 33.00 H new ATOM 0 HE21 GLN A 60 3.192 -11.135 1.768 1.00 60.52 H new ATOM 0 HE22 GLN A 60 4.458 -10.813 2.958 1.00 60.52 H new ATOM 961 N ASP A 61 0.334 -10.027 3.218 1.00 30.44 N ATOM 962 CA ASP A 61 0.483 -10.968 4.330 1.00 12.20 C ATOM 963 C ASP A 61 -0.240 -12.281 4.041 1.00 45.14 C ATOM 964 O ASP A 61 0.266 -13.357 4.350 1.00 11.21 O ATOM 965 CB ASP A 61 -0.053 -10.349 5.626 1.00 32.01 C ATOM 966 CG ASP A 61 0.250 -11.189 6.852 1.00 54.12 C ATOM 967 OD1 ASP A 61 1.394 -11.124 7.354 1.00 64.14 O ATOM 968 OD2 ASP A 61 -0.655 -11.905 7.331 1.00 44.44 O ATOM 0 H ASP A 61 -0.130 -9.154 3.469 1.00 30.44 H new ATOM 0 HA ASP A 61 1.545 -11.182 4.449 1.00 12.20 H new ATOM 0 HB2 ASP A 61 0.381 -9.357 5.755 1.00 32.01 H new ATOM 0 HB3 ASP A 61 -1.132 -10.217 5.540 1.00 32.01 H new ATOM 973 N GLN A 62 -1.414 -12.186 3.425 1.00 43.50 N ATOM 974 CA GLN A 62 -2.211 -13.372 3.120 1.00 43.10 C ATOM 975 C GLN A 62 -1.691 -14.081 1.868 1.00 0.44 C ATOM 976 O GLN A 62 -2.066 -15.220 1.588 1.00 64.52 O ATOM 977 CB GLN A 62 -3.686 -13.001 2.958 1.00 41.34 C ATOM 978 CG GLN A 62 -3.963 -12.031 1.823 1.00 51.53 C ATOM 979 CD GLN A 62 -5.420 -11.626 1.753 1.00 61.13 C ATOM 980 OE1 GLN A 62 -6.228 -12.279 1.096 1.00 24.10 O ATOM 981 NE2 GLN A 62 -5.763 -10.536 2.418 1.00 22.05 N ATOM 0 H GLN A 62 -1.834 -11.305 3.128 1.00 43.50 H new ATOM 0 HA GLN A 62 -2.119 -14.064 3.957 1.00 43.10 H new ATOM 0 HB2 GLN A 62 -4.262 -13.911 2.792 1.00 41.34 H new ATOM 0 HB3 GLN A 62 -4.044 -12.564 3.890 1.00 41.34 H new ATOM 0 HG2 GLN A 62 -3.347 -11.141 1.951 1.00 51.53 H new ATOM 0 HG3 GLN A 62 -3.670 -12.488 0.878 1.00 51.53 H new ATOM 0 HE21 GLN A 62 -5.062 -10.022 2.952 1.00 22.05 H new ATOM 0 HE22 GLN A 62 -6.729 -10.209 2.397 1.00 22.05 H new