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= 0.425 X(o=0.43,f=0) USER MOD Single : A 29 MET CE :methyl -139:sc= -0.421 (180deg=-1.68) 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= -1.34 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=0.000381 USER MOD Single : A 49 LYS NZ :NH3+ 137:sc= 0.906 (180deg=0.132) USER MOD Single : A 50 THR OG1 : rot 180:sc=0.000512 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -1.7! K(o=-1.7!,f=-0.45) USER MOD Single : A 62 GLN : amide:sc= 0.687 K(o=0.69,f=0) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.695 -7.515 0.717 1.00 3.22 N ATOM 314 CA LEU A 22 6.799 -6.082 0.937 1.00 31.11 C ATOM 315 C LEU A 22 8.127 -5.728 1.596 1.00 4.11 C ATOM 316 O LEU A 22 8.745 -6.570 2.254 1.00 74.32 O ATOM 317 CB LEU A 22 5.640 -5.600 1.811 1.00 52.22 C ATOM 318 CG LEU A 22 4.251 -5.797 1.211 1.00 53.21 C ATOM 319 CD1 LEU A 22 3.185 -5.393 2.215 1.00 62.55 C ATOM 320 CD2 LEU A 22 4.105 -4.997 -0.076 1.00 34.01 C ATOM 0 HA LEU A 22 6.751 -5.584 -0.031 1.00 31.11 H new ATOM 0 HB2 LEU A 22 5.684 -6.123 2.766 1.00 52.22 H new ATOM 0 HB3 LEU A 22 5.781 -4.540 2.022 1.00 52.22 H new ATOM 0 HG LEU A 22 4.122 -6.853 0.972 1.00 53.21 H new ATOM 0 HD11 LEU A 22 2.198 -5.538 1.776 1.00 62.55 H new ATOM 0 HD12 LEU A 22 3.277 -6.007 3.111 1.00 62.55 H new ATOM 0 HD13 LEU A 22 3.314 -4.344 2.480 1.00 62.55 H new ATOM 0 HD21 LEU A 22 3.108 -5.151 -0.489 1.00 34.01 H new ATOM 0 HD22 LEU A 22 4.251 -3.938 0.135 1.00 34.01 H new ATOM 0 HD23 LEU A 22 4.851 -5.329 -0.798 1.00 34.01 H new ATOM 332 N PRO A 23 8.600 -4.488 1.400 1.00 50.15 N ATOM 333 CA PRO A 23 9.779 -3.976 2.099 1.00 50.40 C ATOM 334 C PRO A 23 9.501 -3.760 3.587 1.00 43.14 C ATOM 335 O PRO A 23 8.430 -4.113 4.086 1.00 55.54 O ATOM 336 CB PRO A 23 10.070 -2.646 1.397 1.00 33.45 C ATOM 337 CG PRO A 23 8.771 -2.231 0.801 1.00 22.15 C ATOM 338 CD PRO A 23 8.037 -3.501 0.464 1.00 52.42 C ATOM 0 HA PRO A 23 10.618 -4.670 2.060 1.00 50.40 H new ATOM 0 HB2 PRO A 23 10.437 -1.900 2.102 1.00 33.45 H new ATOM 0 HB3 PRO A 23 10.836 -2.764 0.630 1.00 33.45 H new ATOM 0 HG2 PRO A 23 8.197 -1.625 1.502 1.00 22.15 H new ATOM 0 HG3 PRO A 23 8.928 -1.624 -0.091 1.00 22.15 H new ATOM 0 HD2 PRO A 23 6.961 -3.390 0.599 1.00 52.42 H new ATOM 0 HD3 PRO A 23 8.200 -3.794 -0.573 1.00 52.42 H new ATOM 346 N ALA A 24 10.452 -3.170 4.289 1.00 34.33 N ATOM 347 CA ALA A 24 10.328 -2.978 5.724 1.00 50.53 C ATOM 348 C ALA A 24 9.523 -1.724 6.041 1.00 1.24 C ATOM 349 O ALA A 24 8.580 -1.761 6.834 1.00 63.44 O ATOM 350 CB ALA A 24 11.705 -2.907 6.364 1.00 15.43 C ATOM 0 H ALA A 24 11.320 -2.815 3.888 1.00 34.33 H new ATOM 0 HA ALA A 24 9.792 -3.832 6.139 1.00 50.53 H new ATOM 0 HB1 ALA A 24 11.599 -2.763 7.439 1.00 15.43 H new ATOM 0 HB2 ALA A 24 12.243 -3.836 6.173 1.00 15.43 H new ATOM 0 HB3 ALA A 24 12.261 -2.071 5.939 1.00 15.43 H new ATOM 356 N ASN A 25 9.881 -0.622 5.403 1.00 32.44 N ATOM 357 CA ASN A 25 9.231 0.650 5.681 1.00 53.01 C ATOM 358 C ASN A 25 8.258 1.043 4.579 1.00 3.44 C ATOM 359 O ASN A 25 8.627 1.711 3.614 1.00 71.55 O ATOM 360 CB ASN A 25 10.256 1.765 5.885 1.00 0.34 C ATOM 361 CG ASN A 25 10.897 1.732 7.257 1.00 22.21 C ATOM 362 OD1 ASN A 25 11.951 1.130 7.455 1.00 23.45 O ATOM 363 ND2 ASN A 25 10.253 2.374 8.216 1.00 42.05 N ATOM 0 H ASN A 25 10.613 -0.581 4.694 1.00 32.44 H new ATOM 0 HA ASN A 25 8.667 0.516 6.604 1.00 53.01 H new ATOM 0 HB2 ASN A 25 11.032 1.682 5.125 1.00 0.34 H new ATOM 0 HB3 ASN A 25 9.770 2.730 5.740 1.00 0.34 H new ATOM 0 HD21 ASN A 25 10.628 2.383 9.165 1.00 42.05 H new ATOM 0 HD22 ASN A 25 9.381 2.861 8.008 1.00 42.05 H new ATOM 370 N LEU A 26 7.015 0.614 4.725 1.00 43.22 N ATOM 371 CA LEU A 26 5.949 1.048 3.831 1.00 0.43 C ATOM 372 C LEU A 26 5.461 2.433 4.241 1.00 51.33 C ATOM 373 O LEU A 26 4.902 3.178 3.441 1.00 14.32 O ATOM 374 CB LEU A 26 4.784 0.058 3.866 1.00 11.34 C ATOM 375 CG LEU A 26 5.097 -1.345 3.351 1.00 54.43 C ATOM 376 CD1 LEU A 26 3.911 -2.263 3.583 1.00 1.34 C ATOM 377 CD2 LEU A 26 5.448 -1.300 1.875 1.00 73.24 C ATOM 0 H LEU A 26 6.717 -0.035 5.454 1.00 43.22 H new ATOM 0 HA LEU A 26 6.342 1.089 2.815 1.00 0.43 H new ATOM 0 HB2 LEU A 26 4.429 -0.022 4.893 1.00 11.34 H new ATOM 0 HB3 LEU A 26 3.964 0.468 3.276 1.00 11.34 H new ATOM 0 HG LEU A 26 5.955 -1.735 3.899 1.00 54.43 H new ATOM 0 HD11 LEU A 26 4.145 -3.261 3.212 1.00 1.34 H new ATOM 0 HD12 LEU A 26 3.694 -2.314 4.650 1.00 1.34 H new ATOM 0 HD13 LEU A 26 3.041 -1.874 3.054 1.00 1.34 H new ATOM 0 HD21 LEU A 26 5.669 -2.308 1.523 1.00 73.24 H new ATOM 0 HD22 LEU A 26 4.606 -0.895 1.313 1.00 73.24 H new ATOM 0 HD23 LEU A 26 6.322 -0.665 1.728 1.00 73.24 H new ATOM 389 N ASP A 27 5.712 2.773 5.497 1.00 64.31 N ATOM 390 CA ASP A 27 5.251 4.029 6.076 1.00 54.33 C ATOM 391 C ASP A 27 6.161 5.179 5.677 1.00 72.32 C ATOM 392 O ASP A 27 5.771 6.345 5.729 1.00 61.04 O ATOM 393 CB ASP A 27 5.210 3.919 7.602 1.00 41.42 C ATOM 394 CG ASP A 27 6.598 3.827 8.213 1.00 70.34 C ATOM 395 OD1 ASP A 27 7.339 2.874 7.884 1.00 50.24 O ATOM 396 OD2 ASP A 27 6.951 4.701 9.031 1.00 42.20 O ATOM 0 H ASP A 27 6.240 2.187 6.144 1.00 64.31 H new ATOM 0 HA ASP A 27 4.249 4.228 5.695 1.00 54.33 H new ATOM 0 HB2 ASP A 27 4.692 4.786 8.012 1.00 41.42 H new ATOM 0 HB3 ASP A 27 4.632 3.039 7.885 1.00 41.42 H new ATOM 401 N ASP A 28 7.374 4.844 5.276 1.00 54.02 N ATOM 402 CA ASP A 28 8.373 5.852 4.953 1.00 54.54 C ATOM 403 C ASP A 28 8.162 6.408 3.550 1.00 12.43 C ATOM 404 O ASP A 28 8.460 7.572 3.284 1.00 42.21 O ATOM 405 CB ASP A 28 9.778 5.263 5.076 1.00 60.01 C ATOM 406 CG ASP A 28 10.855 6.297 4.834 1.00 32.22 C ATOM 407 OD1 ASP A 28 11.211 7.020 5.789 1.00 23.44 O ATOM 408 OD2 ASP A 28 11.346 6.396 3.696 1.00 24.14 O ATOM 0 H ASP A 28 7.693 3.882 5.166 1.00 54.02 H new ATOM 0 HA ASP A 28 8.265 6.671 5.664 1.00 54.54 H new ATOM 0 HB2 ASP A 28 9.905 4.835 6.070 1.00 60.01 H new ATOM 0 HB3 ASP A 28 9.892 4.448 4.361 1.00 60.01 H new ATOM 413 N MET A 29 7.632 5.581 2.663 1.00 61.31 N ATOM 414 CA MET A 29 7.435 5.982 1.276 1.00 51.44 C ATOM 415 C MET A 29 6.327 7.021 1.155 1.00 74.41 C ATOM 416 O MET A 29 5.527 7.209 2.077 1.00 2.12 O ATOM 417 CB MET A 29 7.113 4.770 0.399 1.00 12.42 C ATOM 418 CG MET A 29 8.248 3.761 0.314 1.00 70.14 C ATOM 419 SD MET A 29 7.907 2.424 -0.848 1.00 70.14 S ATOM 420 CE MET A 29 6.397 1.751 -0.162 1.00 13.41 C ATOM 0 H MET A 29 7.331 4.630 2.876 1.00 61.31 H new ATOM 0 HA MET A 29 8.366 6.429 0.929 1.00 51.44 H new ATOM 0 HB2 MET A 29 6.225 4.274 0.791 1.00 12.42 H new ATOM 0 HB3 MET A 29 6.868 5.114 -0.606 1.00 12.42 H new ATOM 0 HG2 MET A 29 9.162 4.273 0.014 1.00 70.14 H new ATOM 0 HG3 MET A 29 8.429 3.340 1.303 1.00 70.14 H new ATOM 0 HE1 MET A 29 6.430 0.662 -0.209 1.00 13.41 H new ATOM 0 HE2 MET A 29 6.297 2.067 0.876 1.00 13.41 H new ATOM 0 HE3 MET A 29 5.544 2.113 -0.735 1.00 13.41 H new ATOM 430 N LYS A 30 6.293 7.698 0.015 1.00 22.31 N ATOM 431 CA LYS A 30 5.297 8.728 -0.244 1.00 10.33 C ATOM 432 C LYS A 30 3.937 8.094 -0.497 1.00 30.11 C ATOM 433 O LYS A 30 3.836 6.884 -0.712 1.00 33.42 O ATOM 434 CB LYS A 30 5.703 9.556 -1.465 1.00 3.40 C ATOM 435 CG LYS A 30 7.176 9.918 -1.490 1.00 13.02 C ATOM 436 CD LYS A 30 7.597 10.424 -2.857 1.00 10.21 C ATOM 437 CE LYS A 30 9.100 10.628 -2.928 1.00 72.34 C ATOM 438 NZ LYS A 30 9.547 11.045 -4.284 1.00 53.33 N ATOM 0 H LYS A 30 6.950 7.550 -0.751 1.00 22.31 H new ATOM 0 HA LYS A 30 5.235 9.376 0.630 1.00 10.33 H new ATOM 0 HB2 LYS A 30 5.459 8.998 -2.369 1.00 3.40 H new ATOM 0 HB3 LYS A 30 5.112 10.472 -1.486 1.00 3.40 H new ATOM 0 HG2 LYS A 30 7.378 10.682 -0.739 1.00 13.02 H new ATOM 0 HG3 LYS A 30 7.772 9.045 -1.224 1.00 13.02 H new ATOM 0 HD2 LYS A 30 7.287 9.712 -3.622 1.00 10.21 H new ATOM 0 HD3 LYS A 30 7.089 11.364 -3.072 1.00 10.21 H new ATOM 0 HE2 LYS A 30 9.397 11.384 -2.201 1.00 72.34 H new ATOM 0 HE3 LYS A 30 9.604 9.703 -2.650 1.00 72.34 H new ATOM 0 HZ1 LYS A 30 10.579 11.172 -4.285 1.00 53.33 H new ATOM 0 HZ2 LYS A 30 9.288 10.313 -4.975 1.00 53.33 H new ATOM 0 HZ3 LYS A 30 9.087 11.942 -4.541 1.00 53.33 H new ATOM 452 N VAL A 31 2.899 8.916 -0.505 1.00 15.12 N ATOM 453 CA VAL A 31 1.548 8.435 -0.760 1.00 32.11 C ATOM 454 C VAL A 31 1.430 7.966 -2.206 1.00 44.54 C ATOM 455 O VAL A 31 0.743 6.988 -2.504 1.00 62.31 O ATOM 456 CB VAL A 31 0.500 9.533 -0.477 1.00 42.10 C ATOM 457 CG1 VAL A 31 -0.910 9.015 -0.707 1.00 61.33 C ATOM 458 CG2 VAL A 31 0.648 10.066 0.941 1.00 74.04 C ATOM 0 H VAL A 31 2.965 9.920 -0.338 1.00 15.12 H new ATOM 0 HA VAL A 31 1.353 7.599 -0.088 1.00 32.11 H new ATOM 0 HB VAL A 31 0.677 10.352 -1.174 1.00 42.10 H new ATOM 0 HG11 VAL A 31 -1.628 9.809 -0.500 1.00 61.33 H new ATOM 0 HG12 VAL A 31 -1.015 8.692 -1.743 1.00 61.33 H new ATOM 0 HG13 VAL A 31 -1.101 8.172 -0.043 1.00 61.33 H new ATOM 0 HG21 VAL A 31 -0.100 10.839 1.119 1.00 74.04 H new ATOM 0 HG22 VAL A 31 0.506 9.252 1.652 1.00 74.04 H new ATOM 0 HG23 VAL A 31 1.644 10.489 1.068 1.00 74.04 H new ATOM 468 N ALA A 32 2.133 8.659 -3.096 1.00 14.04 N ATOM 469 CA ALA A 32 2.150 8.306 -4.509 1.00 11.21 C ATOM 470 C ALA A 32 2.800 6.941 -4.722 1.00 53.24 C ATOM 471 O ALA A 32 2.363 6.163 -5.571 1.00 30.14 O ATOM 472 CB ALA A 32 2.886 9.373 -5.308 1.00 20.14 C ATOM 0 H ALA A 32 2.701 9.473 -2.861 1.00 14.04 H new ATOM 0 HA ALA A 32 1.120 8.250 -4.860 1.00 11.21 H new ATOM 0 HB1 ALA A 32 2.892 9.098 -6.363 1.00 20.14 H new ATOM 0 HB2 ALA A 32 2.382 10.332 -5.186 1.00 20.14 H new ATOM 0 HB3 ALA A 32 3.912 9.454 -4.948 1.00 20.14 H new ATOM 478 N GLU A 33 3.832 6.651 -3.934 1.00 52.13 N ATOM 479 CA GLU A 33 4.543 5.380 -4.037 1.00 21.25 C ATOM 480 C GLU A 33 3.628 4.237 -3.618 1.00 21.31 C ATOM 481 O GLU A 33 3.618 3.170 -4.233 1.00 43.12 O ATOM 482 CB GLU A 33 5.794 5.381 -3.154 1.00 41.25 C ATOM 483 CG GLU A 33 6.682 6.604 -3.334 1.00 12.41 C ATOM 484 CD GLU A 33 7.079 6.842 -4.774 1.00 72.52 C ATOM 485 OE1 GLU A 33 7.958 6.118 -5.278 1.00 33.01 O ATOM 486 OE2 GLU A 33 6.530 7.772 -5.400 1.00 70.35 O ATOM 0 H GLU A 33 4.195 7.279 -3.217 1.00 52.13 H new ATOM 0 HA GLU A 33 4.848 5.244 -5.075 1.00 21.25 H new ATOM 0 HB2 GLU A 33 5.488 5.318 -2.110 1.00 41.25 H new ATOM 0 HB3 GLU A 33 6.378 4.486 -3.370 1.00 41.25 H new ATOM 0 HG2 GLU A 33 6.160 7.483 -2.957 1.00 12.41 H new ATOM 0 HG3 GLU A 33 7.582 6.484 -2.730 1.00 12.41 H new ATOM 493 N LEU A 34 2.852 4.480 -2.567 1.00 5.32 N ATOM 494 CA LEU A 34 1.889 3.501 -2.082 1.00 53.22 C ATOM 495 C LEU A 34 0.839 3.220 -3.150 1.00 3.03 C ATOM 496 O LEU A 34 0.469 2.070 -3.381 1.00 60.00 O ATOM 497 CB LEU A 34 1.212 4.011 -0.808 1.00 72.01 C ATOM 498 CG LEU A 34 2.157 4.296 0.360 1.00 4.12 C ATOM 499 CD1 LEU A 34 1.399 4.931 1.512 1.00 12.15 C ATOM 500 CD2 LEU A 34 2.846 3.017 0.816 1.00 13.21 C ATOM 0 H LEU A 34 2.872 5.350 -2.034 1.00 5.32 H new ATOM 0 HA LEU A 34 2.419 2.576 -1.855 1.00 53.22 H new ATOM 0 HB2 LEU A 34 0.667 4.925 -1.046 1.00 72.01 H new ATOM 0 HB3 LEU A 34 0.475 3.275 -0.487 1.00 72.01 H new ATOM 0 HG LEU A 34 2.921 4.995 0.021 1.00 4.12 H new ATOM 0 HD11 LEU A 34 2.086 5.127 2.335 1.00 12.15 H new ATOM 0 HD12 LEU A 34 0.952 5.868 1.181 1.00 12.15 H new ATOM 0 HD13 LEU A 34 0.614 4.254 1.848 1.00 12.15 H new ATOM 0 HD21 LEU A 34 3.514 3.240 1.648 1.00 13.21 H new ATOM 0 HD22 LEU A 34 2.096 2.294 1.137 1.00 13.21 H new ATOM 0 HD23 LEU A 34 3.422 2.600 -0.010 1.00 13.21 H new ATOM 512 N LYS A 35 0.381 4.281 -3.813 1.00 40.24 N ATOM 513 CA LYS A 35 -0.624 4.159 -4.861 1.00 24.30 C ATOM 514 C LYS A 35 -0.127 3.276 -6.000 1.00 31.30 C ATOM 515 O LYS A 35 -0.907 2.546 -6.605 1.00 25.41 O ATOM 516 CB LYS A 35 -1.018 5.535 -5.407 1.00 31.45 C ATOM 517 CG LYS A 35 -1.752 6.411 -4.408 1.00 30.32 C ATOM 518 CD LYS A 35 -2.261 7.679 -5.069 1.00 64.05 C ATOM 519 CE LYS A 35 -3.016 8.556 -4.087 1.00 0.45 C ATOM 520 NZ LYS A 35 -3.629 9.730 -4.759 1.00 61.25 N ATOM 0 H LYS A 35 0.693 5.237 -3.640 1.00 40.24 H new ATOM 0 HA LYS A 35 -1.503 3.692 -4.416 1.00 24.30 H new ATOM 0 HB2 LYS A 35 -0.118 6.054 -5.737 1.00 31.45 H new ATOM 0 HB3 LYS A 35 -1.648 5.398 -6.286 1.00 31.45 H new ATOM 0 HG2 LYS A 35 -2.588 5.859 -3.980 1.00 30.32 H new ATOM 0 HG3 LYS A 35 -1.085 6.668 -3.585 1.00 30.32 H new ATOM 0 HD2 LYS A 35 -1.421 8.236 -5.484 1.00 64.05 H new ATOM 0 HD3 LYS A 35 -2.914 7.419 -5.902 1.00 64.05 H new ATOM 0 HE2 LYS A 35 -3.794 7.969 -3.598 1.00 0.45 H new ATOM 0 HE3 LYS A 35 -2.336 8.897 -3.306 1.00 0.45 H new ATOM 0 HZ1 LYS A 35 -4.136 10.306 -4.057 1.00 61.25 H new ATOM 0 HZ2 LYS A 35 -2.884 10.303 -5.204 1.00 61.25 H new ATOM 0 HZ3 LYS A 35 -4.296 9.404 -5.487 1.00 61.25 H new ATOM 534 N GLN A 36 1.169 3.338 -6.282 1.00 5.33 N ATOM 535 CA GLN A 36 1.762 2.507 -7.326 1.00 64.12 C ATOM 536 C GLN A 36 1.612 1.027 -6.988 1.00 64.20 C ATOM 537 O GLN A 36 1.202 0.229 -7.831 1.00 62.20 O ATOM 538 CB GLN A 36 3.238 2.861 -7.526 1.00 71.10 C ATOM 539 CG GLN A 36 3.454 4.212 -8.189 1.00 21.22 C ATOM 540 CD GLN A 36 2.903 4.267 -9.602 1.00 31.21 C ATOM 541 OE1 GLN A 36 2.454 5.316 -10.068 1.00 63.23 O ATOM 542 NE2 GLN A 36 2.952 3.148 -10.308 1.00 1.44 N ATOM 0 H GLN A 36 1.829 3.953 -5.805 1.00 5.33 H new ATOM 0 HA GLN A 36 1.231 2.703 -8.257 1.00 64.12 H new ATOM 0 HB2 GLN A 36 3.739 2.856 -6.558 1.00 71.10 H new ATOM 0 HB3 GLN A 36 3.710 2.088 -8.133 1.00 71.10 H new ATOM 0 HG2 GLN A 36 2.979 4.987 -7.588 1.00 21.22 H new ATOM 0 HG3 GLN A 36 4.521 4.435 -8.211 1.00 21.22 H new ATOM 0 HE21 GLN A 36 3.330 2.298 -9.890 1.00 1.44 H new ATOM 0 HE22 GLN A 36 2.612 3.136 -11.269 1.00 1.44 H new ATOM 551 N GLU A 37 1.916 0.674 -5.746 1.00 52.10 N ATOM 552 CA GLU A 37 1.798 -0.707 -5.289 1.00 21.41 C ATOM 553 C GLU A 37 0.340 -1.159 -5.289 1.00 61.02 C ATOM 554 O GLU A 37 0.042 -2.343 -5.454 1.00 4.31 O ATOM 555 CB GLU A 37 2.381 -0.850 -3.884 1.00 61.32 C ATOM 556 CG GLU A 37 3.870 -0.567 -3.804 1.00 1.42 C ATOM 557 CD GLU A 37 4.685 -1.533 -4.635 1.00 72.22 C ATOM 558 OE1 GLU A 37 4.776 -2.719 -4.257 1.00 42.21 O ATOM 559 OE2 GLU A 37 5.249 -1.111 -5.664 1.00 54.02 O ATOM 0 H GLU A 37 2.247 1.326 -5.034 1.00 52.10 H new ATOM 0 HA GLU A 37 2.358 -1.339 -5.978 1.00 21.41 H new ATOM 0 HB2 GLU A 37 1.856 -0.171 -3.212 1.00 61.32 H new ATOM 0 HB3 GLU A 37 2.194 -1.862 -3.525 1.00 61.32 H new ATOM 0 HG2 GLU A 37 4.062 0.451 -4.142 1.00 1.42 H new ATOM 0 HG3 GLU A 37 4.193 -0.624 -2.764 1.00 1.42 H new ATOM 566 N LEU A 38 -0.559 -0.206 -5.097 1.00 34.24 N ATOM 567 CA LEU A 38 -1.986 -0.487 -5.057 1.00 15.53 C ATOM 568 C LEU A 38 -2.553 -0.675 -6.464 1.00 21.23 C ATOM 569 O LEU A 38 -3.212 -1.675 -6.748 1.00 30.50 O ATOM 570 CB LEU A 38 -2.719 0.655 -4.351 1.00 11.13 C ATOM 571 CG LEU A 38 -2.358 0.859 -2.877 1.00 20.42 C ATOM 572 CD1 LEU A 38 -2.831 2.220 -2.404 1.00 14.43 C ATOM 573 CD2 LEU A 38 -2.970 -0.228 -2.008 1.00 20.33 C ATOM 0 H LEU A 38 -0.323 0.777 -4.965 1.00 34.24 H new ATOM 0 HA LEU A 38 -2.134 -1.415 -4.504 1.00 15.53 H new ATOM 0 HB2 LEU A 38 -2.515 1.581 -4.888 1.00 11.13 H new ATOM 0 HB3 LEU A 38 -3.792 0.474 -4.423 1.00 11.13 H new ATOM 0 HG LEU A 38 -1.273 0.803 -2.787 1.00 20.42 H new ATOM 0 HD11 LEU A 38 -2.568 2.352 -1.354 1.00 14.43 H new ATOM 0 HD12 LEU A 38 -2.353 2.998 -2.999 1.00 14.43 H new ATOM 0 HD13 LEU A 38 -3.913 2.289 -2.518 1.00 14.43 H new ATOM 0 HD21 LEU A 38 -2.697 -0.058 -0.967 1.00 20.33 H new ATOM 0 HD22 LEU A 38 -4.055 -0.205 -2.107 1.00 20.33 H new ATOM 0 HD23 LEU A 38 -2.597 -1.201 -2.326 1.00 20.33 H new ATOM 585 N LYS A 39 -2.271 0.278 -7.349 1.00 3.23 N ATOM 586 CA LYS A 39 -2.844 0.280 -8.696 1.00 55.30 C ATOM 587 C LYS A 39 -2.356 -0.916 -9.515 1.00 15.34 C ATOM 588 O LYS A 39 -3.039 -1.371 -10.431 1.00 64.31 O ATOM 589 CB LYS A 39 -2.517 1.598 -9.418 1.00 61.45 C ATOM 590 CG LYS A 39 -1.033 1.804 -9.702 1.00 14.43 C ATOM 591 CD LYS A 39 -0.722 3.248 -10.081 1.00 24.23 C ATOM 592 CE LYS A 39 -1.464 3.684 -11.335 1.00 5.34 C ATOM 593 NZ LYS A 39 -1.203 5.109 -11.663 1.00 12.22 N ATOM 0 H LYS A 39 -1.647 1.062 -7.158 1.00 3.23 H new ATOM 0 HA LYS A 39 -3.926 0.194 -8.597 1.00 55.30 H new ATOM 0 HB2 LYS A 39 -3.063 1.628 -10.361 1.00 61.45 H new ATOM 0 HB3 LYS A 39 -2.879 2.430 -8.813 1.00 61.45 H new ATOM 0 HG2 LYS A 39 -0.453 1.527 -8.822 1.00 14.43 H new ATOM 0 HG3 LYS A 39 -0.723 1.142 -10.510 1.00 14.43 H new ATOM 0 HD2 LYS A 39 -0.991 3.905 -9.254 1.00 24.23 H new ATOM 0 HD3 LYS A 39 0.351 3.358 -10.239 1.00 24.23 H new ATOM 0 HE2 LYS A 39 -1.161 3.057 -12.173 1.00 5.34 H new ATOM 0 HE3 LYS A 39 -2.534 3.533 -11.195 1.00 5.34 H new ATOM 0 HZ1 LYS A 39 -1.726 5.369 -12.524 1.00 12.22 H new ATOM 0 HZ2 LYS A 39 -1.515 5.710 -10.874 1.00 12.22 H new ATOM 0 HZ3 LYS A 39 -0.185 5.248 -11.822 1.00 12.22 H new ATOM 607 N LEU A 40 -1.185 -1.435 -9.171 1.00 54.20 N ATOM 608 CA LEU A 40 -0.634 -2.596 -9.862 1.00 4.32 C ATOM 609 C LEU A 40 -1.269 -3.889 -9.358 1.00 2.54 C ATOM 610 O LEU A 40 -1.091 -4.950 -9.952 1.00 42.22 O ATOM 611 CB LEU A 40 0.883 -2.657 -9.673 1.00 51.03 C ATOM 612 CG LEU A 40 1.671 -1.510 -10.311 1.00 75.55 C ATOM 613 CD1 LEU A 40 3.156 -1.671 -10.035 1.00 53.41 C ATOM 614 CD2 LEU A 40 1.409 -1.445 -11.810 1.00 75.15 C ATOM 0 H LEU A 40 -0.598 -1.072 -8.419 1.00 54.20 H new ATOM 0 HA LEU A 40 -0.860 -2.491 -10.923 1.00 4.32 H new ATOM 0 HB2 LEU A 40 1.099 -2.673 -8.605 1.00 51.03 H new ATOM 0 HB3 LEU A 40 1.246 -3.598 -10.086 1.00 51.03 H new ATOM 0 HG LEU A 40 1.336 -0.573 -9.866 1.00 75.55 H new ATOM 0 HD11 LEU A 40 3.703 -0.848 -10.495 1.00 53.41 H new ATOM 0 HD12 LEU A 40 3.329 -1.665 -8.959 1.00 53.41 H new ATOM 0 HD13 LEU A 40 3.503 -2.616 -10.453 1.00 53.41 H new ATOM 0 HD21 LEU A 40 1.979 -0.623 -12.244 1.00 75.15 H new ATOM 0 HD22 LEU A 40 1.715 -2.383 -12.274 1.00 75.15 H new ATOM 0 HD23 LEU A 40 0.346 -1.283 -11.987 1.00 75.15 H new ATOM 626 N ARG A 41 -2.019 -3.796 -8.269 1.00 41.41 N ATOM 627 CA ARG A 41 -2.611 -4.975 -7.651 1.00 32.44 C ATOM 628 C ARG A 41 -4.123 -4.822 -7.498 1.00 33.33 C ATOM 629 O ARG A 41 -4.753 -5.550 -6.730 1.00 22.42 O ATOM 630 CB ARG A 41 -1.956 -5.226 -6.292 1.00 62.52 C ATOM 631 CG ARG A 41 -0.509 -5.684 -6.396 1.00 23.11 C ATOM 632 CD ARG A 41 0.171 -5.705 -5.037 1.00 44.52 C ATOM 633 NE ARG A 41 1.506 -6.291 -5.103 1.00 3.13 N ATOM 634 CZ ARG A 41 2.627 -5.641 -4.801 1.00 22.22 C ATOM 635 NH1 ARG A 41 2.589 -4.349 -4.493 1.00 13.41 N ATOM 636 NH2 ARG A 41 3.786 -6.280 -4.839 1.00 21.32 N ATOM 0 H ARG A 41 -2.232 -2.918 -7.795 1.00 41.41 H new ATOM 0 HA ARG A 41 -2.432 -5.832 -8.300 1.00 32.44 H new ATOM 0 HB2 ARG A 41 -1.998 -4.311 -5.702 1.00 62.52 H new ATOM 0 HB3 ARG A 41 -2.530 -5.980 -5.753 1.00 62.52 H new ATOM 0 HG2 ARG A 41 -0.473 -6.680 -6.837 1.00 23.11 H new ATOM 0 HG3 ARG A 41 0.036 -5.019 -7.066 1.00 23.11 H new ATOM 0 HD2 ARG A 41 0.240 -4.688 -4.650 1.00 44.52 H new ATOM 0 HD3 ARG A 41 -0.440 -6.272 -4.335 1.00 44.52 H new ATOM 0 HE ARG A 41 1.585 -7.263 -5.400 1.00 3.13 H new ATOM 0 HH11 ARG A 41 1.698 -3.852 -4.487 1.00 13.41 H new ATOM 0 HH12 ARG A 41 3.451 -3.854 -4.262 1.00 13.41 H new ATOM 0 HH21 ARG A 41 3.817 -7.266 -5.099 1.00 21.32 H new ATOM 0 HH22 ARG A 41 4.648 -5.786 -4.608 1.00 21.32 H new ATOM 650 N SER A 42 -4.696 -3.873 -8.244 1.00 52.00 N ATOM 651 CA SER A 42 -6.143 -3.639 -8.245 1.00 55.23 C ATOM 652 C SER A 42 -6.642 -3.215 -6.860 1.00 52.32 C ATOM 653 O SER A 42 -7.788 -3.473 -6.491 1.00 72.45 O ATOM 654 CB SER A 42 -6.875 -4.897 -8.723 1.00 12.32 C ATOM 655 OG SER A 42 -6.438 -5.272 -10.023 1.00 11.21 O ATOM 0 H SER A 42 -4.174 -3.249 -8.860 1.00 52.00 H new ATOM 0 HA SER A 42 -6.356 -2.821 -8.933 1.00 55.23 H new ATOM 0 HB2 SER A 42 -6.697 -5.715 -8.025 1.00 12.32 H new ATOM 0 HB3 SER A 42 -7.950 -4.716 -8.734 1.00 12.32 H new ATOM 0 HG SER A 42 -6.916 -6.078 -10.309 1.00 11.21 H new ATOM 661 N LEU A 43 -5.787 -2.536 -6.117 1.00 72.43 N ATOM 662 CA LEU A 43 -6.125 -2.071 -4.782 1.00 32.45 C ATOM 663 C LEU A 43 -6.590 -0.617 -4.817 1.00 30.20 C ATOM 664 O LEU A 43 -6.178 0.153 -5.688 1.00 22.12 O ATOM 665 CB LEU A 43 -4.911 -2.215 -3.863 1.00 13.34 C ATOM 666 CG LEU A 43 -4.547 -3.650 -3.480 1.00 22.23 C ATOM 667 CD1 LEU A 43 -3.120 -3.718 -2.958 1.00 3.11 C ATOM 668 CD2 LEU A 43 -5.517 -4.171 -2.432 1.00 75.15 C ATOM 0 H LEU A 43 -4.844 -2.292 -6.419 1.00 72.43 H new ATOM 0 HA LEU A 43 -6.942 -2.680 -4.396 1.00 32.45 H new ATOM 0 HB2 LEU A 43 -4.050 -1.757 -4.351 1.00 13.34 H new ATOM 0 HB3 LEU A 43 -5.098 -1.649 -2.950 1.00 13.34 H new ATOM 0 HG LEU A 43 -4.618 -4.276 -4.369 1.00 22.23 H new ATOM 0 HD11 LEU A 43 -2.879 -4.747 -2.691 1.00 3.11 H new ATOM 0 HD12 LEU A 43 -2.433 -3.374 -3.731 1.00 3.11 H new ATOM 0 HD13 LEU A 43 -3.024 -3.082 -2.078 1.00 3.11 H new ATOM 0 HD21 LEU A 43 -5.250 -5.194 -2.165 1.00 75.15 H new ATOM 0 HD22 LEU A 43 -5.467 -3.540 -1.545 1.00 75.15 H new ATOM 0 HD23 LEU A 43 -6.530 -4.154 -2.833 1.00 75.15 H new ATOM 680 N PRO A 44 -7.485 -0.233 -3.892 1.00 33.32 N ATOM 681 CA PRO A 44 -7.950 1.154 -3.759 1.00 25.24 C ATOM 682 C PRO A 44 -6.822 2.105 -3.365 1.00 0.44 C ATOM 683 O PRO A 44 -6.169 1.915 -2.338 1.00 42.22 O ATOM 684 CB PRO A 44 -9.004 1.084 -2.644 1.00 52.53 C ATOM 685 CG PRO A 44 -9.371 -0.358 -2.541 1.00 11.14 C ATOM 686 CD PRO A 44 -8.138 -1.123 -2.921 1.00 44.15 C ATOM 0 HA PRO A 44 -8.339 1.541 -4.701 1.00 25.24 H new ATOM 0 HB2 PRO A 44 -8.604 1.457 -1.701 1.00 52.53 H new ATOM 0 HB3 PRO A 44 -9.874 1.695 -2.886 1.00 52.53 H new ATOM 0 HG2 PRO A 44 -9.690 -0.609 -1.529 1.00 11.14 H new ATOM 0 HG3 PRO A 44 -10.201 -0.599 -3.206 1.00 11.14 H new ATOM 0 HD2 PRO A 44 -7.501 -1.316 -2.058 1.00 44.15 H new ATOM 0 HD3 PRO A 44 -8.382 -2.090 -3.360 1.00 44.15 H new ATOM 694 N VAL A 45 -6.607 3.129 -4.184 1.00 12.22 N ATOM 695 CA VAL A 45 -5.538 4.093 -3.952 1.00 72.13 C ATOM 696 C VAL A 45 -6.051 5.308 -3.185 1.00 44.25 C ATOM 697 O VAL A 45 -5.276 6.170 -2.767 1.00 11.22 O ATOM 698 CB VAL A 45 -4.898 4.565 -5.280 1.00 54.24 C ATOM 699 CG1 VAL A 45 -4.305 3.389 -6.036 1.00 13.20 C ATOM 700 CG2 VAL A 45 -5.912 5.298 -6.146 1.00 22.31 C ATOM 0 H VAL A 45 -7.163 3.313 -5.019 1.00 12.22 H new ATOM 0 HA VAL A 45 -4.779 3.584 -3.357 1.00 72.13 H new ATOM 0 HB VAL A 45 -4.095 5.261 -5.037 1.00 54.24 H new ATOM 0 HG11 VAL A 45 -3.860 3.742 -6.966 1.00 13.20 H new ATOM 0 HG12 VAL A 45 -3.538 2.913 -5.425 1.00 13.20 H new ATOM 0 HG13 VAL A 45 -5.090 2.667 -6.260 1.00 13.20 H new ATOM 0 HG21 VAL A 45 -5.435 5.618 -7.072 1.00 22.31 H new ATOM 0 HG22 VAL A 45 -6.743 4.631 -6.377 1.00 22.31 H new ATOM 0 HG23 VAL A 45 -6.285 6.170 -5.610 1.00 22.31 H new ATOM 710 N SER A 46 -7.362 5.370 -3.005 1.00 74.42 N ATOM 711 CA SER A 46 -7.977 6.479 -2.301 1.00 5.22 C ATOM 712 C SER A 46 -8.011 6.193 -0.801 1.00 51.34 C ATOM 713 O SER A 46 -7.946 5.036 -0.377 1.00 51.40 O ATOM 714 CB SER A 46 -9.390 6.723 -2.838 1.00 21.51 C ATOM 715 OG SER A 46 -9.860 8.014 -2.486 1.00 53.41 O ATOM 0 H SER A 46 -8.018 4.664 -3.338 1.00 74.42 H new ATOM 0 HA SER A 46 -7.385 7.379 -2.467 1.00 5.22 H new ATOM 0 HB2 SER A 46 -9.392 6.616 -3.923 1.00 21.51 H new ATOM 0 HB3 SER A 46 -10.067 5.967 -2.442 1.00 21.51 H new ATOM 0 HG SER A 46 -10.763 8.142 -2.844 1.00 53.41 H new ATOM 721 N GLY A 47 -8.102 7.248 -0.008 1.00 52.55 N ATOM 722 CA GLY A 47 -8.113 7.097 1.430 1.00 2.34 C ATOM 723 C GLY A 47 -6.917 7.763 2.074 1.00 44.32 C ATOM 724 O GLY A 47 -6.212 8.542 1.426 1.00 52.15 O ATOM 0 H GLY A 47 -8.169 8.211 -0.337 1.00 52.55 H new ATOM 0 HA2 GLY A 47 -9.030 7.527 1.834 1.00 2.34 H new ATOM 0 HA3 GLY A 47 -8.119 6.037 1.684 1.00 2.34 H new ATOM 728 N THR A 48 -6.682 7.461 3.340 1.00 44.40 N ATOM 729 CA THR A 48 -5.549 8.018 4.056 1.00 73.04 C ATOM 730 C THR A 48 -4.294 7.199 3.783 1.00 30.32 C ATOM 731 O THR A 48 -4.374 6.089 3.250 1.00 44.35 O ATOM 732 CB THR A 48 -5.817 8.058 5.573 1.00 45.21 C ATOM 733 OG1 THR A 48 -6.222 6.760 6.032 1.00 24.41 O ATOM 734 CG2 THR A 48 -6.894 9.078 5.903 1.00 62.41 C ATOM 0 H THR A 48 -7.263 6.831 3.893 1.00 44.40 H new ATOM 0 HA THR A 48 -5.400 9.038 3.701 1.00 73.04 H new ATOM 0 HB THR A 48 -4.896 8.350 6.077 1.00 45.21 H new ATOM 0 HG1 THR A 48 -6.389 6.792 6.997 1.00 24.41 H new ATOM 0 HG21 THR A 48 -7.067 9.089 6.979 1.00 62.41 H new ATOM 0 HG22 THR A 48 -6.571 10.067 5.577 1.00 62.41 H new ATOM 0 HG23 THR A 48 -7.818 8.811 5.390 1.00 62.41 H new ATOM 742 N LYS A 49 -3.140 7.740 4.144 1.00 65.44 N ATOM 743 CA LYS A 49 -1.885 7.024 3.983 1.00 24.13 C ATOM 744 C LYS A 49 -1.891 5.770 4.852 1.00 34.34 C ATOM 745 O LYS A 49 -1.414 4.714 4.436 1.00 52.34 O ATOM 746 CB LYS A 49 -0.697 7.925 4.339 1.00 4.42 C ATOM 747 CG LYS A 49 0.650 7.250 4.152 1.00 62.03 C ATOM 748 CD LYS A 49 1.801 8.201 4.426 1.00 45.02 C ATOM 749 CE LYS A 49 3.140 7.499 4.276 1.00 34.00 C ATOM 750 NZ LYS A 49 4.284 8.422 4.488 1.00 64.14 N ATOM 0 H LYS A 49 -3.047 8.671 4.550 1.00 65.44 H new ATOM 0 HA LYS A 49 -1.780 6.728 2.939 1.00 24.13 H new ATOM 0 HB2 LYS A 49 -0.734 8.823 3.722 1.00 4.42 H new ATOM 0 HB3 LYS A 49 -0.793 8.247 5.376 1.00 4.42 H new ATOM 0 HG2 LYS A 49 0.722 6.391 4.819 1.00 62.03 H new ATOM 0 HG3 LYS A 49 0.728 6.870 3.133 1.00 62.03 H new ATOM 0 HD2 LYS A 49 1.751 9.045 3.738 1.00 45.02 H new ATOM 0 HD3 LYS A 49 1.710 8.605 5.434 1.00 45.02 H new ATOM 0 HE2 LYS A 49 3.200 6.678 4.991 1.00 34.00 H new ATOM 0 HE3 LYS A 49 3.209 7.060 3.281 1.00 34.00 H new ATOM 0 HZ1 LYS A 49 5.005 7.952 5.072 1.00 64.14 H new ATOM 0 HZ2 LYS A 49 4.697 8.680 3.569 1.00 64.14 H new ATOM 0 HZ3 LYS A 49 3.952 9.281 4.972 1.00 64.14 H new ATOM 764 N THR A 50 -2.465 5.891 6.047 1.00 14.33 N ATOM 765 CA THR A 50 -2.597 4.762 6.961 1.00 24.05 C ATOM 766 C THR A 50 -3.351 3.609 6.293 1.00 3.32 C ATOM 767 O THR A 50 -2.984 2.440 6.440 1.00 13.32 O ATOM 768 CB THR A 50 -3.339 5.180 8.248 1.00 52.12 C ATOM 769 OG1 THR A 50 -2.780 6.397 8.760 1.00 34.43 O ATOM 770 CG2 THR A 50 -3.244 4.098 9.312 1.00 61.31 C ATOM 0 H THR A 50 -2.848 6.766 6.405 1.00 14.33 H new ATOM 0 HA THR A 50 -1.592 4.430 7.222 1.00 24.05 H new ATOM 0 HB THR A 50 -4.389 5.330 7.997 1.00 52.12 H new ATOM 0 HG1 THR A 50 -3.256 6.658 9.576 1.00 34.43 H new ATOM 0 HG21 THR A 50 -3.776 4.420 10.207 1.00 61.31 H new ATOM 0 HG22 THR A 50 -3.691 3.178 8.936 1.00 61.31 H new ATOM 0 HG23 THR A 50 -2.197 3.919 9.557 1.00 61.31 H new ATOM 778 N GLU A 51 -4.400 3.952 5.548 1.00 65.32 N ATOM 779 CA GLU A 51 -5.166 2.974 4.786 1.00 11.32 C ATOM 780 C GLU A 51 -4.275 2.248 3.788 1.00 10.11 C ATOM 781 O GLU A 51 -4.209 1.021 3.782 1.00 45.22 O ATOM 782 CB GLU A 51 -6.304 3.670 4.034 1.00 12.15 C ATOM 783 CG GLU A 51 -7.510 3.993 4.894 1.00 4.24 C ATOM 784 CD GLU A 51 -8.439 2.809 5.048 1.00 1.42 C ATOM 785 OE1 GLU A 51 -8.252 2.011 5.990 1.00 52.41 O ATOM 786 OE2 GLU A 51 -9.360 2.668 4.214 1.00 32.43 O ATOM 0 H GLU A 51 -4.739 4.910 5.457 1.00 65.32 H new ATOM 0 HA GLU A 51 -5.578 2.247 5.485 1.00 11.32 H new ATOM 0 HB2 GLU A 51 -5.925 4.594 3.598 1.00 12.15 H new ATOM 0 HB3 GLU A 51 -6.621 3.034 3.207 1.00 12.15 H new ATOM 0 HG2 GLU A 51 -7.175 4.319 5.878 1.00 4.24 H new ATOM 0 HG3 GLU A 51 -8.057 4.826 4.451 1.00 4.24 H new ATOM 793 N LEU A 52 -3.578 3.022 2.967 1.00 44.12 N ATOM 794 CA LEU A 52 -2.788 2.476 1.867 1.00 74.23 C ATOM 795 C LEU A 52 -1.683 1.550 2.377 1.00 22.32 C ATOM 796 O LEU A 52 -1.502 0.444 1.863 1.00 31.52 O ATOM 797 CB LEU A 52 -2.176 3.615 1.048 1.00 52.32 C ATOM 798 CG LEU A 52 -3.148 4.735 0.658 1.00 20.21 C ATOM 799 CD1 LEU A 52 -2.461 5.743 -0.244 1.00 54.41 C ATOM 800 CD2 LEU A 52 -4.390 4.174 -0.019 1.00 4.52 C ATOM 0 H LEU A 52 -3.543 4.039 3.042 1.00 44.12 H new ATOM 0 HA LEU A 52 -3.454 1.889 1.235 1.00 74.23 H new ATOM 0 HB2 LEU A 52 -1.355 4.050 1.618 1.00 52.32 H new ATOM 0 HB3 LEU A 52 -1.746 3.196 0.138 1.00 52.32 H new ATOM 0 HG LEU A 52 -3.463 5.240 1.571 1.00 20.21 H new ATOM 0 HD11 LEU A 52 -3.165 6.531 -0.511 1.00 54.41 H new ATOM 0 HD12 LEU A 52 -1.610 6.179 0.279 1.00 54.41 H new ATOM 0 HD13 LEU A 52 -2.114 5.244 -1.149 1.00 54.41 H new ATOM 0 HD21 LEU A 52 -5.061 4.991 -0.284 1.00 4.52 H new ATOM 0 HD22 LEU A 52 -4.101 3.635 -0.921 1.00 4.52 H new ATOM 0 HD23 LEU A 52 -4.900 3.493 0.663 1.00 4.52 H new ATOM 812 N ILE A 53 -0.964 2.009 3.397 1.00 21.35 N ATOM 813 CA ILE A 53 0.150 1.253 3.968 1.00 10.44 C ATOM 814 C ILE A 53 -0.288 -0.136 4.420 1.00 24.52 C ATOM 815 O ILE A 53 0.280 -1.150 4.003 1.00 2.11 O ATOM 816 CB ILE A 53 0.770 1.992 5.176 1.00 14.00 C ATOM 817 CG1 ILE A 53 1.326 3.347 4.746 1.00 40.33 C ATOM 818 CG2 ILE A 53 1.866 1.149 5.821 1.00 44.11 C ATOM 819 CD1 ILE A 53 1.801 4.201 5.902 1.00 73.23 C ATOM 0 H ILE A 53 -1.134 2.907 3.849 1.00 21.35 H new ATOM 0 HA ILE A 53 0.895 1.156 3.178 1.00 10.44 H new ATOM 0 HB ILE A 53 -0.015 2.157 5.914 1.00 14.00 H new ATOM 0 HG12 ILE A 53 2.156 3.188 4.057 1.00 40.33 H new ATOM 0 HG13 ILE A 53 0.556 3.889 4.197 1.00 40.33 H new ATOM 0 HG21 ILE A 53 2.288 1.688 6.669 1.00 44.11 H new ATOM 0 HG22 ILE A 53 1.444 0.205 6.165 1.00 44.11 H new ATOM 0 HG23 ILE A 53 2.650 0.951 5.090 1.00 44.11 H new ATOM 0 HD11 ILE A 53 2.183 5.148 5.522 1.00 73.23 H new ATOM 0 HD12 ILE A 53 0.969 4.391 6.580 1.00 73.23 H new ATOM 0 HD13 ILE A 53 2.594 3.679 6.438 1.00 73.23 H new ATOM 831 N GLU A 54 -1.311 -0.183 5.259 1.00 64.14 N ATOM 832 CA GLU A 54 -1.725 -1.435 5.870 1.00 51.25 C ATOM 833 C GLU A 54 -2.519 -2.298 4.898 1.00 41.33 C ATOM 834 O GLU A 54 -2.553 -3.522 5.027 1.00 1.43 O ATOM 835 CB GLU A 54 -2.529 -1.161 7.135 1.00 3.01 C ATOM 836 CG GLU A 54 -1.738 -0.398 8.182 1.00 43.15 C ATOM 837 CD GLU A 54 -2.492 -0.237 9.478 1.00 15.02 C ATOM 838 OE1 GLU A 54 -2.467 -1.175 10.301 1.00 74.22 O ATOM 839 OE2 GLU A 54 -3.104 0.828 9.686 1.00 52.31 O ATOM 0 H GLU A 54 -1.867 0.628 5.531 1.00 64.14 H new ATOM 0 HA GLU A 54 -0.828 -1.993 6.138 1.00 51.25 H new ATOM 0 HB2 GLU A 54 -3.422 -0.593 6.876 1.00 3.01 H new ATOM 0 HB3 GLU A 54 -2.865 -2.108 7.559 1.00 3.01 H new ATOM 0 HG2 GLU A 54 -0.800 -0.919 8.374 1.00 43.15 H new ATOM 0 HG3 GLU A 54 -1.481 0.587 7.791 1.00 43.15 H new ATOM 846 N ARG A 55 -3.139 -1.660 3.916 1.00 63.32 N ATOM 847 CA ARG A 55 -3.854 -2.380 2.873 1.00 31.15 C ATOM 848 C ARG A 55 -2.877 -3.219 2.061 1.00 60.53 C ATOM 849 O ARG A 55 -3.178 -4.348 1.671 1.00 10.45 O ATOM 850 CB ARG A 55 -4.605 -1.395 1.978 1.00 20.15 C ATOM 851 CG ARG A 55 -5.429 -2.047 0.884 1.00 53.45 C ATOM 852 CD ARG A 55 -6.579 -1.147 0.468 1.00 53.02 C ATOM 853 NE ARG A 55 -7.487 -0.908 1.587 1.00 64.31 N ATOM 854 CZ ARG A 55 -7.948 0.286 1.951 1.00 22.31 C ATOM 855 NH1 ARG A 55 -7.656 1.373 1.239 1.00 53.20 N ATOM 856 NH2 ARG A 55 -8.716 0.379 3.029 1.00 3.45 N ATOM 0 H ARG A 55 -3.161 -0.645 3.820 1.00 63.32 H new ATOM 0 HA ARG A 55 -4.583 -3.049 3.330 1.00 31.15 H new ATOM 0 HB2 ARG A 55 -5.263 -0.787 2.599 1.00 20.15 H new ATOM 0 HB3 ARG A 55 -3.885 -0.718 1.519 1.00 20.15 H new ATOM 0 HG2 ARG A 55 -4.796 -2.258 0.022 1.00 53.45 H new ATOM 0 HG3 ARG A 55 -5.818 -3.003 1.236 1.00 53.45 H new ATOM 0 HD2 ARG A 55 -6.189 -0.197 0.102 1.00 53.02 H new ATOM 0 HD3 ARG A 55 -7.125 -1.606 -0.356 1.00 53.02 H new ATOM 0 HE ARG A 55 -7.790 -1.717 2.130 1.00 64.31 H new ATOM 0 HH11 ARG A 55 -7.074 1.295 0.405 1.00 53.20 H new ATOM 0 HH12 ARG A 55 -8.015 2.283 1.527 1.00 53.20 H new ATOM 0 HH21 ARG A 55 -8.945 -0.458 3.566 1.00 3.45 H new ATOM 0 HH22 ARG A 55 -9.077 1.287 3.321 1.00 3.45 H new ATOM 870 N LEU A 56 -1.695 -2.661 1.826 1.00 14.54 N ATOM 871 CA LEU A 56 -0.623 -3.389 1.168 1.00 14.14 C ATOM 872 C LEU A 56 -0.189 -4.570 2.026 1.00 61.12 C ATOM 873 O LEU A 56 -0.014 -5.682 1.523 1.00 51.43 O ATOM 874 CB LEU A 56 0.571 -2.470 0.901 1.00 20.52 C ATOM 875 CG LEU A 56 0.334 -1.389 -0.154 1.00 62.22 C ATOM 876 CD1 LEU A 56 1.544 -0.475 -0.265 1.00 32.42 C ATOM 877 CD2 LEU A 56 0.021 -2.026 -1.500 1.00 2.41 C ATOM 0 H LEU A 56 -1.457 -1.703 2.083 1.00 14.54 H new ATOM 0 HA LEU A 56 -0.995 -3.759 0.213 1.00 14.14 H new ATOM 0 HB2 LEU A 56 0.854 -1.987 1.836 1.00 20.52 H new ATOM 0 HB3 LEU A 56 1.418 -3.081 0.589 1.00 20.52 H new ATOM 0 HG LEU A 56 -0.521 -0.787 0.153 1.00 62.22 H new ATOM 0 HD11 LEU A 56 1.356 0.288 -1.021 1.00 32.42 H new ATOM 0 HD12 LEU A 56 1.727 0.005 0.697 1.00 32.42 H new ATOM 0 HD13 LEU A 56 2.418 -1.061 -0.550 1.00 32.42 H new ATOM 0 HD21 LEU A 56 -0.146 -1.245 -2.242 1.00 2.41 H new ATOM 0 HD22 LEU A 56 0.859 -2.649 -1.811 1.00 2.41 H new ATOM 0 HD23 LEU A 56 -0.875 -2.640 -1.412 1.00 2.41 H new ATOM 889 N ARG A 57 -0.035 -4.320 3.327 1.00 25.41 N ATOM 890 CA ARG A 57 0.373 -5.364 4.264 1.00 62.44 C ATOM 891 C ARG A 57 -0.627 -6.511 4.244 1.00 13.23 C ATOM 892 O ARG A 57 -0.250 -7.667 4.080 1.00 32.43 O ATOM 893 CB ARG A 57 0.488 -4.814 5.690 1.00 42.35 C ATOM 894 CG ARG A 57 1.305 -3.541 5.799 1.00 72.23 C ATOM 895 CD ARG A 57 1.523 -3.138 7.249 1.00 72.04 C ATOM 896 NE ARG A 57 2.612 -3.893 7.871 1.00 74.20 N ATOM 897 CZ ARG A 57 2.718 -4.129 9.179 1.00 63.45 C ATOM 898 NH1 ARG A 57 1.744 -3.786 10.013 1.00 50.32 N ATOM 899 NH2 ARG A 57 3.796 -4.740 9.647 1.00 72.30 N ATOM 0 H ARG A 57 -0.186 -3.406 3.754 1.00 25.41 H new ATOM 0 HA ARG A 57 1.352 -5.727 3.951 1.00 62.44 H new ATOM 0 HB2 ARG A 57 -0.513 -4.624 6.077 1.00 42.35 H new ATOM 0 HB3 ARG A 57 0.937 -5.576 6.327 1.00 42.35 H new ATOM 0 HG2 ARG A 57 2.269 -3.684 5.312 1.00 72.23 H new ATOM 0 HG3 ARG A 57 0.797 -2.735 5.269 1.00 72.23 H new ATOM 0 HD2 ARG A 57 1.746 -2.072 7.299 1.00 72.04 H new ATOM 0 HD3 ARG A 57 0.603 -3.298 7.812 1.00 72.04 H new ATOM 0 HE ARG A 57 3.340 -4.264 7.261 1.00 74.20 H new ATOM 0 HH11 ARG A 57 0.901 -3.336 9.655 1.00 50.32 H new ATOM 0 HH12 ARG A 57 1.838 -3.972 11.011 1.00 50.32 H new ATOM 0 HH21 ARG A 57 4.538 -5.026 9.008 1.00 72.30 H new ATOM 0 HH22 ARG A 57 3.884 -4.924 10.646 1.00 72.30 H new ATOM 913 N ALA A 58 -1.902 -6.172 4.387 1.00 51.22 N ATOM 914 CA ALA A 58 -2.972 -7.162 4.417 1.00 73.10 C ATOM 915 C ALA A 58 -3.042 -7.956 3.118 1.00 42.52 C ATOM 916 O ALA A 58 -3.326 -9.154 3.126 1.00 12.14 O ATOM 917 CB ALA A 58 -4.300 -6.478 4.684 1.00 31.51 C ATOM 0 H ALA A 58 -2.223 -5.209 4.485 1.00 51.22 H new ATOM 0 HA ALA A 58 -2.756 -7.865 5.222 1.00 73.10 H new ATOM 0 HB1 ALA A 58 -5.095 -7.223 4.705 1.00 31.51 H new ATOM 0 HB2 ALA A 58 -4.258 -5.965 5.645 1.00 31.51 H new ATOM 0 HB3 ALA A 58 -4.502 -5.754 3.894 1.00 31.51 H new ATOM 923 N TYR A 59 -2.779 -7.285 2.004 1.00 50.20 N ATOM 924 CA TYR A 59 -2.825 -7.927 0.697 1.00 34.12 C ATOM 925 C TYR A 59 -1.678 -8.926 0.550 1.00 22.44 C ATOM 926 O TYR A 59 -1.873 -10.039 0.066 1.00 60.52 O ATOM 927 CB TYR A 59 -2.763 -6.871 -0.411 1.00 34.23 C ATOM 928 CG TYR A 59 -2.986 -7.423 -1.804 1.00 35.54 C ATOM 929 CD1 TYR A 59 -4.267 -7.701 -2.263 1.00 13.01 C ATOM 930 CD2 TYR A 59 -1.918 -7.659 -2.660 1.00 34.44 C ATOM 931 CE1 TYR A 59 -4.477 -8.203 -3.533 1.00 74.34 C ATOM 932 CE2 TYR A 59 -2.120 -8.159 -3.931 1.00 35.44 C ATOM 933 CZ TYR A 59 -3.399 -8.429 -4.363 1.00 42.44 C ATOM 934 OH TYR A 59 -3.603 -8.929 -5.629 1.00 4.43 O ATOM 0 H TYR A 59 -2.531 -6.296 1.980 1.00 50.20 H new ATOM 0 HA TYR A 59 -3.765 -8.471 0.608 1.00 34.12 H new ATOM 0 HB2 TYR A 59 -3.512 -6.105 -0.211 1.00 34.23 H new ATOM 0 HB3 TYR A 59 -1.790 -6.381 -0.377 1.00 34.23 H new ATOM 0 HD1 TYR A 59 -5.113 -7.522 -1.616 1.00 13.01 H new ATOM 0 HD2 TYR A 59 -0.913 -7.448 -2.326 1.00 34.44 H new ATOM 0 HE1 TYR A 59 -5.479 -8.417 -3.874 1.00 74.34 H new ATOM 0 HE2 TYR A 59 -1.278 -8.338 -4.584 1.00 35.44 H new ATOM 0 HH TYR A 59 -2.741 -9.029 -6.084 1.00 4.43 H new ATOM 944 N GLN A 60 -0.489 -8.530 0.987 1.00 34.10 N ATOM 945 CA GLN A 60 0.687 -9.392 0.901 1.00 65.01 C ATOM 946 C GLN A 60 0.608 -10.499 1.953 1.00 20.34 C ATOM 947 O GLN A 60 1.086 -11.616 1.740 1.00 33.12 O ATOM 948 CB GLN A 60 1.957 -8.546 1.077 1.00 53.20 C ATOM 949 CG GLN A 60 3.268 -9.299 0.865 1.00 34.32 C ATOM 950 CD GLN A 60 3.792 -10.004 2.107 1.00 14.20 C ATOM 951 OE1 GLN A 60 4.419 -11.053 2.007 1.00 21.11 O ATOM 952 NE2 GLN A 60 3.570 -9.424 3.278 1.00 60.25 N ATOM 0 H GLN A 60 -0.312 -7.617 1.405 1.00 34.10 H new ATOM 0 HA GLN A 60 0.721 -9.867 -0.080 1.00 65.01 H new ATOM 0 HB2 GLN A 60 1.918 -7.710 0.378 1.00 53.20 H new ATOM 0 HB3 GLN A 60 1.957 -8.122 2.081 1.00 53.20 H new ATOM 0 HG2 GLN A 60 3.126 -10.037 0.075 1.00 34.32 H new ATOM 0 HG3 GLN A 60 4.024 -8.597 0.514 1.00 34.32 H new ATOM 0 HE21 GLN A 60 3.044 -8.551 3.323 1.00 60.25 H new ATOM 0 HE22 GLN A 60 3.925 -9.850 4.134 1.00 60.25 H new ATOM 961 N ASP A 61 -0.029 -10.179 3.073 1.00 72.24 N ATOM 962 CA ASP A 61 -0.204 -11.117 4.181 1.00 63.11 C ATOM 963 C ASP A 61 -0.964 -12.364 3.730 1.00 44.14 C ATOM 964 O ASP A 61 -0.724 -13.467 4.222 1.00 64.21 O ATOM 965 CB ASP A 61 -0.956 -10.426 5.324 1.00 14.41 C ATOM 966 CG ASP A 61 -1.108 -11.301 6.549 1.00 52.40 C ATOM 967 OD1 ASP A 61 -0.188 -11.316 7.390 1.00 20.54 O ATOM 968 OD2 ASP A 61 -2.158 -11.963 6.689 1.00 35.43 O ATOM 0 H ASP A 61 -0.440 -9.261 3.241 1.00 72.24 H new ATOM 0 HA ASP A 61 0.780 -11.430 4.529 1.00 63.11 H new ATOM 0 HB2 ASP A 61 -0.427 -9.514 5.600 1.00 14.41 H new ATOM 0 HB3 ASP A 61 -1.944 -10.128 4.973 1.00 14.41 H new ATOM 973 N GLN A 62 -1.861 -12.180 2.772 1.00 51.21 N ATOM 974 CA GLN A 62 -2.674 -13.276 2.260 1.00 64.50 C ATOM 975 C GLN A 62 -2.093 -13.831 0.958 1.00 0.02 C ATOM 976 O GLN A 62 -2.724 -14.645 0.280 1.00 65.34 O ATOM 977 CB GLN A 62 -4.121 -12.809 2.056 1.00 75.14 C ATOM 978 CG GLN A 62 -4.258 -11.605 1.137 1.00 4.44 C ATOM 979 CD GLN A 62 -5.650 -11.005 1.155 1.00 10.53 C ATOM 980 OE1 GLN A 62 -6.518 -11.395 0.376 1.00 71.32 O ATOM 981 NE2 GLN A 62 -5.870 -10.050 2.047 1.00 73.24 N ATOM 0 H GLN A 62 -2.045 -11.279 2.332 1.00 51.21 H new ATOM 0 HA GLN A 62 -2.667 -14.081 2.995 1.00 64.50 H new ATOM 0 HB2 GLN A 62 -4.704 -13.634 1.647 1.00 75.14 H new ATOM 0 HB3 GLN A 62 -4.553 -12.564 3.026 1.00 75.14 H new ATOM 0 HG2 GLN A 62 -3.536 -10.844 1.433 1.00 4.44 H new ATOM 0 HG3 GLN A 62 -4.009 -11.902 0.118 1.00 4.44 H new ATOM 0 HE21 GLN A 62 -5.122 -9.756 2.675 1.00 73.24 H new ATOM 0 HE22 GLN A 62 -6.788 -9.609 2.106 1.00 73.24 H new