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= -0.624 K(o=-0.62,f=-4.2!) USER MOD Single : A 29 MET CE :methyl -139:sc= -1.12 (180deg=-1.65) 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= -2.74 K(o=-2.7,f=-4.1!) USER MOD Single : A 39 LYS NZ :NH3+ -133:sc= -2.09! (180deg=-4.76!) 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 USER MOD Single : A 49 LYS NZ :NH3+ 153:sc= 1.22 (180deg=1.17) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= -0.805 K(o=-0.81,f=-0.054) USER MOD Single : A 62 GLN : amide:sc= 0.188 X(o=0.19,f=-0.28) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 7.428 -4.846 -2.387 1.00 42.51 N ATOM 314 CA LEU A 22 7.041 -3.426 -2.370 1.00 34.45 C ATOM 315 C LEU A 22 8.247 -2.502 -2.621 1.00 4.13 C ATOM 316 O LEU A 22 9.383 -2.837 -2.276 1.00 23.33 O ATOM 317 CB LEU A 22 6.410 -3.061 -1.018 1.00 34.35 C ATOM 318 CG LEU A 22 5.018 -3.651 -0.749 1.00 44.34 C ATOM 319 CD1 LEU A 22 4.541 -3.267 0.648 1.00 23.25 C ATOM 320 CD2 LEU A 22 4.021 -3.180 -1.807 1.00 51.44 C ATOM 0 HA LEU A 22 6.318 -3.281 -3.173 1.00 34.45 H new ATOM 0 HB2 LEU A 22 7.082 -3.388 -0.225 1.00 34.35 H new ATOM 0 HB3 LEU A 22 6.343 -1.975 -0.951 1.00 34.35 H new ATOM 0 HG LEU A 22 5.086 -4.737 -0.805 1.00 44.34 H new ATOM 0 HD11 LEU A 22 3.553 -3.692 0.825 1.00 23.25 H new ATOM 0 HD12 LEU A 22 5.240 -3.653 1.390 1.00 23.25 H new ATOM 0 HD13 LEU A 22 4.489 -2.181 0.729 1.00 23.25 H new ATOM 0 HD21 LEU A 22 3.041 -3.609 -1.599 1.00 51.44 H new ATOM 0 HD22 LEU A 22 3.954 -2.092 -1.785 1.00 51.44 H new ATOM 0 HD23 LEU A 22 4.357 -3.503 -2.793 1.00 51.44 H new ATOM 332 N PRO A 23 8.014 -1.329 -3.243 1.00 60.03 N ATOM 333 CA PRO A 23 9.037 -0.286 -3.382 1.00 43.42 C ATOM 334 C PRO A 23 9.137 0.606 -2.133 1.00 12.25 C ATOM 335 O PRO A 23 8.308 0.521 -1.224 1.00 64.52 O ATOM 336 CB PRO A 23 8.528 0.526 -4.576 1.00 41.02 C ATOM 337 CG PRO A 23 7.040 0.413 -4.499 1.00 11.55 C ATOM 338 CD PRO A 23 6.743 -0.941 -3.892 1.00 42.14 C ATOM 0 HA PRO A 23 10.037 -0.700 -3.514 1.00 43.42 H new ATOM 0 HB2 PRO A 23 8.851 1.565 -4.516 1.00 41.02 H new ATOM 0 HB3 PRO A 23 8.908 0.129 -5.517 1.00 41.02 H new ATOM 0 HG2 PRO A 23 6.621 1.212 -3.888 1.00 11.55 H new ATOM 0 HG3 PRO A 23 6.592 0.501 -5.489 1.00 11.55 H new ATOM 0 HD2 PRO A 23 5.928 -0.885 -3.171 1.00 42.14 H new ATOM 0 HD3 PRO A 23 6.447 -1.663 -4.653 1.00 42.14 H new ATOM 346 N ALA A 24 10.154 1.462 -2.088 1.00 1.12 N ATOM 347 CA ALA A 24 10.309 2.420 -0.985 1.00 53.15 C ATOM 348 C ALA A 24 9.654 3.775 -1.318 1.00 73.12 C ATOM 349 O ALA A 24 9.622 4.680 -0.487 1.00 23.31 O ATOM 350 CB ALA A 24 11.786 2.612 -0.657 1.00 32.22 C ATOM 0 H ALA A 24 10.884 1.516 -2.798 1.00 1.12 H new ATOM 0 HA ALA A 24 9.800 2.010 -0.112 1.00 53.15 H new ATOM 0 HB1 ALA A 24 11.887 3.324 0.162 1.00 32.22 H new ATOM 0 HB2 ALA A 24 12.221 1.657 -0.363 1.00 32.22 H new ATOM 0 HB3 ALA A 24 12.307 2.993 -1.535 1.00 32.22 H new ATOM 356 N ASN A 25 9.115 3.892 -2.533 1.00 14.14 N ATOM 357 CA ASN A 25 8.510 5.146 -3.013 1.00 62.13 C ATOM 358 C ASN A 25 7.016 5.250 -2.646 1.00 31.53 C ATOM 359 O ASN A 25 6.281 6.042 -3.238 1.00 22.30 O ATOM 360 CB ASN A 25 8.665 5.241 -4.539 1.00 65.55 C ATOM 361 CG ASN A 25 10.110 5.134 -5.000 1.00 52.13 C ATOM 362 OD1 ASN A 25 10.933 4.473 -4.374 1.00 21.12 O ATOM 363 ND2 ASN A 25 10.432 5.783 -6.097 1.00 24.24 N ATOM 0 H ASN A 25 9.083 3.130 -3.210 1.00 14.14 H new ATOM 0 HA ASN A 25 9.031 5.969 -2.524 1.00 62.13 H new ATOM 0 HB2 ASN A 25 8.081 4.449 -5.007 1.00 65.55 H new ATOM 0 HB3 ASN A 25 8.250 6.189 -4.882 1.00 65.55 H new ATOM 0 HD21 ASN A 25 11.388 5.745 -6.450 1.00 24.24 H new ATOM 0 HD22 ASN A 25 9.725 6.324 -6.595 1.00 24.24 H new ATOM 370 N LEU A 26 6.583 4.476 -1.655 1.00 43.20 N ATOM 371 CA LEU A 26 5.161 4.391 -1.283 1.00 32.32 C ATOM 372 C LEU A 26 4.533 5.772 -0.991 1.00 64.30 C ATOM 373 O LEU A 26 3.496 6.115 -1.555 1.00 21.41 O ATOM 374 CB LEU A 26 4.990 3.463 -0.072 1.00 12.04 C ATOM 375 CG LEU A 26 5.410 1.998 -0.307 1.00 63.43 C ATOM 376 CD1 LEU A 26 5.269 1.179 0.975 1.00 64.42 C ATOM 377 CD2 LEU A 26 4.586 1.376 -1.435 1.00 53.01 C ATOM 0 H LEU A 26 7.197 3.892 -1.087 1.00 43.20 H new ATOM 0 HA LEU A 26 4.630 3.980 -2.142 1.00 32.32 H new ATOM 0 HB2 LEU A 26 5.572 3.863 0.758 1.00 12.04 H new ATOM 0 HB3 LEU A 26 3.944 3.480 0.235 1.00 12.04 H new ATOM 0 HG LEU A 26 6.459 1.990 -0.602 1.00 63.43 H new ATOM 0 HD11 LEU A 26 5.571 0.149 0.784 1.00 64.42 H new ATOM 0 HD12 LEU A 26 5.905 1.606 1.751 1.00 64.42 H new ATOM 0 HD13 LEU A 26 4.231 1.197 1.306 1.00 64.42 H new ATOM 0 HD21 LEU A 26 4.897 0.342 -1.586 1.00 53.01 H new ATOM 0 HD22 LEU A 26 3.529 1.402 -1.170 1.00 53.01 H new ATOM 0 HD23 LEU A 26 4.744 1.940 -2.354 1.00 53.01 H new ATOM 389 N ASP A 27 5.163 6.562 -0.122 1.00 4.14 N ATOM 390 CA ASP A 27 4.630 7.888 0.233 1.00 2.31 C ATOM 391 C ASP A 27 4.899 8.924 -0.879 1.00 1.54 C ATOM 392 O ASP A 27 4.281 9.992 -0.916 1.00 61.55 O ATOM 393 CB ASP A 27 5.226 8.362 1.569 1.00 33.30 C ATOM 394 CG ASP A 27 4.508 9.580 2.134 1.00 3.55 C ATOM 395 OD1 ASP A 27 3.436 9.414 2.750 1.00 23.25 O ATOM 396 OD2 ASP A 27 5.007 10.714 1.970 1.00 22.32 O ATOM 0 H ASP A 27 6.034 6.316 0.348 1.00 4.14 H new ATOM 0 HA ASP A 27 3.549 7.796 0.342 1.00 2.31 H new ATOM 0 HB2 ASP A 27 5.177 7.548 2.293 1.00 33.30 H new ATOM 0 HB3 ASP A 27 6.280 8.600 1.428 1.00 33.30 H new ATOM 401 N ASP A 28 5.819 8.601 -1.783 1.00 61.25 N ATOM 402 CA ASP A 28 6.168 9.498 -2.891 1.00 54.44 C ATOM 403 C ASP A 28 5.153 9.388 -4.048 1.00 12.12 C ATOM 404 O ASP A 28 4.925 10.352 -4.785 1.00 40.12 O ATOM 405 CB ASP A 28 7.585 9.187 -3.393 1.00 11.20 C ATOM 406 CG ASP A 28 8.063 10.186 -4.435 1.00 74.13 C ATOM 407 OD1 ASP A 28 8.511 11.285 -4.048 1.00 54.33 O ATOM 408 OD2 ASP A 28 7.991 9.880 -5.644 1.00 1.45 O ATOM 0 H ASP A 28 6.340 7.724 -1.774 1.00 61.25 H new ATOM 0 HA ASP A 28 6.136 10.522 -2.519 1.00 54.44 H new ATOM 0 HB2 ASP A 28 8.275 9.188 -2.549 1.00 11.20 H new ATOM 0 HB3 ASP A 28 7.605 8.184 -3.819 1.00 11.20 H new ATOM 413 N MET A 29 4.546 8.211 -4.196 1.00 20.43 N ATOM 414 CA MET A 29 3.567 7.970 -5.264 1.00 12.22 C ATOM 415 C MET A 29 2.168 8.501 -4.895 1.00 11.41 C ATOM 416 O MET A 29 1.922 8.931 -3.766 1.00 51.00 O ATOM 417 CB MET A 29 3.490 6.471 -5.586 1.00 13.24 C ATOM 418 CG MET A 29 4.808 5.875 -6.063 1.00 0.10 C ATOM 419 SD MET A 29 4.677 4.123 -6.475 1.00 25.10 S ATOM 420 CE MET A 29 4.061 3.451 -4.932 1.00 12.22 C ATOM 0 H MET A 29 4.713 7.407 -3.591 1.00 20.43 H new ATOM 0 HA MET A 29 3.906 8.515 -6.145 1.00 12.22 H new ATOM 0 HB2 MET A 29 3.161 5.934 -4.696 1.00 13.24 H new ATOM 0 HB3 MET A 29 2.732 6.312 -6.353 1.00 13.24 H new ATOM 0 HG2 MET A 29 5.154 6.424 -6.939 1.00 0.10 H new ATOM 0 HG3 MET A 29 5.562 6.005 -5.287 1.00 0.10 H new ATOM 0 HE1 MET A 29 4.564 2.508 -4.719 1.00 12.22 H new ATOM 0 HE2 MET A 29 4.256 4.156 -4.124 1.00 12.22 H new ATOM 0 HE3 MET A 29 2.988 3.280 -5.013 1.00 12.22 H new ATOM 430 N LYS A 30 1.259 8.459 -5.869 1.00 40.14 N ATOM 431 CA LYS A 30 -0.116 8.939 -5.682 1.00 22.14 C ATOM 432 C LYS A 30 -0.971 7.919 -4.909 1.00 13.03 C ATOM 433 O LYS A 30 -0.690 6.718 -4.918 1.00 34.34 O ATOM 434 CB LYS A 30 -0.759 9.224 -7.048 1.00 22.21 C ATOM 435 CG LYS A 30 -0.010 10.264 -7.877 1.00 41.11 C ATOM 436 CD LYS A 30 -0.626 10.440 -9.262 1.00 1.34 C ATOM 437 CE LYS A 30 -0.580 9.151 -10.081 1.00 10.53 C ATOM 438 NZ LYS A 30 -1.174 9.336 -11.432 1.00 12.21 N ATOM 0 H LYS A 30 1.449 8.095 -6.803 1.00 40.14 H new ATOM 0 HA LYS A 30 -0.073 9.857 -5.095 1.00 22.14 H new ATOM 0 HB2 LYS A 30 -0.815 8.294 -7.614 1.00 22.21 H new ATOM 0 HB3 LYS A 30 -1.783 9.565 -6.893 1.00 22.21 H new ATOM 0 HG2 LYS A 30 -0.017 11.220 -7.353 1.00 41.11 H new ATOM 0 HG3 LYS A 30 1.033 9.964 -7.979 1.00 41.11 H new ATOM 0 HD2 LYS A 30 -1.661 10.766 -9.159 1.00 1.34 H new ATOM 0 HD3 LYS A 30 -0.095 11.228 -9.797 1.00 1.34 H new ATOM 0 HE2 LYS A 30 0.454 8.820 -10.180 1.00 10.53 H new ATOM 0 HE3 LYS A 30 -1.118 8.364 -9.552 1.00 10.53 H new ATOM 0 HZ1 LYS A 30 -1.125 8.440 -11.958 1.00 12.21 H new ATOM 0 HZ2 LYS A 30 -2.168 9.628 -11.337 1.00 12.21 H new ATOM 0 HZ3 LYS A 30 -0.645 10.069 -11.946 1.00 12.21 H new ATOM 452 N VAL A 31 -2.029 8.405 -4.261 1.00 65.42 N ATOM 453 CA VAL A 31 -2.941 7.542 -3.498 1.00 65.23 C ATOM 454 C VAL A 31 -3.550 6.444 -4.390 1.00 24.01 C ATOM 455 O VAL A 31 -3.772 5.315 -3.944 1.00 72.13 O ATOM 456 CB VAL A 31 -4.081 8.372 -2.850 1.00 31.41 C ATOM 457 CG1 VAL A 31 -5.020 7.483 -2.034 1.00 72.24 C ATOM 458 CG2 VAL A 31 -3.507 9.498 -1.984 1.00 11.53 C ATOM 0 H VAL A 31 -2.279 9.394 -4.247 1.00 65.42 H new ATOM 0 HA VAL A 31 -2.353 7.069 -2.712 1.00 65.23 H new ATOM 0 HB VAL A 31 -4.665 8.822 -3.653 1.00 31.41 H new ATOM 0 HG11 VAL A 31 -5.808 8.094 -1.593 1.00 72.24 H new ATOM 0 HG12 VAL A 31 -5.466 6.731 -2.685 1.00 72.24 H new ATOM 0 HG13 VAL A 31 -4.457 6.990 -1.242 1.00 72.24 H new ATOM 0 HG21 VAL A 31 -4.323 10.067 -1.539 1.00 11.53 H new ATOM 0 HG22 VAL A 31 -2.890 9.071 -1.194 1.00 11.53 H new ATOM 0 HG23 VAL A 31 -2.899 10.158 -2.602 1.00 11.53 H new ATOM 468 N ALA A 32 -3.811 6.780 -5.653 1.00 13.53 N ATOM 469 CA ALA A 32 -4.324 5.811 -6.627 1.00 51.23 C ATOM 470 C ALA A 32 -3.355 4.630 -6.818 1.00 12.43 C ATOM 471 O ALA A 32 -3.783 3.484 -6.975 1.00 10.14 O ATOM 472 CB ALA A 32 -4.590 6.501 -7.958 1.00 53.44 C ATOM 0 H ALA A 32 -3.676 7.719 -6.029 1.00 13.53 H new ATOM 0 HA ALA A 32 -5.259 5.408 -6.239 1.00 51.23 H new ATOM 0 HB1 ALA A 32 -4.971 5.774 -8.675 1.00 53.44 H new ATOM 0 HB2 ALA A 32 -5.327 7.292 -7.817 1.00 53.44 H new ATOM 0 HB3 ALA A 32 -3.663 6.932 -8.336 1.00 53.44 H new ATOM 478 N GLU A 33 -2.052 4.917 -6.790 1.00 2.10 N ATOM 479 CA GLU A 33 -1.020 3.880 -6.917 1.00 32.15 C ATOM 480 C GLU A 33 -1.068 2.914 -5.726 1.00 21.33 C ATOM 481 O GLU A 33 -1.020 1.693 -5.891 1.00 32.33 O ATOM 482 CB GLU A 33 0.371 4.528 -7.005 1.00 42.23 C ATOM 483 CG GLU A 33 0.497 5.587 -8.098 1.00 53.23 C ATOM 484 CD GLU A 33 0.229 5.040 -9.492 1.00 11.20 C ATOM 485 OE1 GLU A 33 1.112 4.346 -10.042 1.00 25.42 O ATOM 486 OE2 GLU A 33 -0.858 5.303 -10.045 1.00 61.10 O ATOM 0 H GLU A 33 -1.683 5.862 -6.680 1.00 2.10 H new ATOM 0 HA GLU A 33 -1.214 3.316 -7.829 1.00 32.15 H new ATOM 0 HB2 GLU A 33 0.610 4.983 -6.044 1.00 42.23 H new ATOM 0 HB3 GLU A 33 1.113 3.749 -7.182 1.00 42.23 H new ATOM 0 HG2 GLU A 33 -0.201 6.398 -7.892 1.00 53.23 H new ATOM 0 HG3 GLU A 33 1.499 6.014 -8.068 1.00 53.23 H new ATOM 493 N LEU A 34 -1.169 3.479 -4.526 1.00 44.35 N ATOM 494 CA LEU A 34 -1.293 2.694 -3.293 1.00 32.13 C ATOM 495 C LEU A 34 -2.530 1.784 -3.345 1.00 42.23 C ATOM 496 O LEU A 34 -2.441 0.577 -3.119 1.00 62.45 O ATOM 497 CB LEU A 34 -1.378 3.639 -2.085 1.00 2.13 C ATOM 498 CG LEU A 34 -0.194 4.609 -1.936 1.00 52.44 C ATOM 499 CD1 LEU A 34 -0.467 5.635 -0.840 1.00 40.20 C ATOM 500 CD2 LEU A 34 1.097 3.839 -1.656 1.00 44.44 C ATOM 0 H LEU A 34 -1.168 4.488 -4.377 1.00 44.35 H new ATOM 0 HA LEU A 34 -0.412 2.060 -3.193 1.00 32.13 H new ATOM 0 HB2 LEU A 34 -2.297 4.220 -2.161 1.00 2.13 H new ATOM 0 HB3 LEU A 34 -1.454 3.039 -1.178 1.00 2.13 H new ATOM 0 HG LEU A 34 -0.072 5.148 -2.875 1.00 52.44 H new ATOM 0 HD11 LEU A 34 0.384 6.310 -0.753 1.00 40.20 H new ATOM 0 HD12 LEU A 34 -1.360 6.207 -1.092 1.00 40.20 H new ATOM 0 HD13 LEU A 34 -0.621 5.121 0.109 1.00 40.20 H new ATOM 0 HD21 LEU A 34 1.924 4.541 -1.553 1.00 44.44 H new ATOM 0 HD22 LEU A 34 0.988 3.269 -0.733 1.00 44.44 H new ATOM 0 HD23 LEU A 34 1.300 3.157 -2.482 1.00 44.44 H new ATOM 512 N LYS A 35 -3.682 2.377 -3.668 1.00 71.23 N ATOM 513 CA LYS A 35 -4.932 1.621 -3.815 1.00 45.13 C ATOM 514 C LYS A 35 -4.821 0.564 -4.930 1.00 24.21 C ATOM 515 O LYS A 35 -5.442 -0.501 -4.859 1.00 35.11 O ATOM 516 CB LYS A 35 -6.101 2.578 -4.103 1.00 64.41 C ATOM 517 CG LYS A 35 -6.384 3.559 -2.964 1.00 3.11 C ATOM 518 CD LYS A 35 -7.627 4.412 -3.223 1.00 51.11 C ATOM 519 CE LYS A 35 -7.463 5.323 -4.435 1.00 11.04 C ATOM 520 NZ LYS A 35 -8.692 6.115 -4.704 1.00 12.43 N ATOM 0 H LYS A 35 -3.777 3.379 -3.833 1.00 71.23 H new ATOM 0 HA LYS A 35 -5.121 1.099 -2.877 1.00 45.13 H new ATOM 0 HB2 LYS A 35 -5.884 3.141 -5.011 1.00 64.41 H new ATOM 0 HB3 LYS A 35 -6.999 1.992 -4.299 1.00 64.41 H new ATOM 0 HG2 LYS A 35 -6.515 3.004 -2.035 1.00 3.11 H new ATOM 0 HG3 LYS A 35 -5.521 4.211 -2.827 1.00 3.11 H new ATOM 0 HD2 LYS A 35 -8.487 3.760 -3.376 1.00 51.11 H new ATOM 0 HD3 LYS A 35 -7.839 5.018 -2.342 1.00 51.11 H new ATOM 0 HE2 LYS A 35 -6.624 5.999 -4.270 1.00 11.04 H new ATOM 0 HE3 LYS A 35 -7.220 4.722 -5.311 1.00 11.04 H new ATOM 0 HZ1 LYS A 35 -8.539 6.721 -5.535 1.00 12.43 H new ATOM 0 HZ2 LYS A 35 -9.487 5.470 -4.887 1.00 12.43 H new ATOM 0 HZ3 LYS A 35 -8.910 6.708 -3.878 1.00 12.43 H new ATOM 534 N GLN A 36 -4.016 0.866 -5.950 1.00 13.50 N ATOM 535 CA GLN A 36 -3.767 -0.066 -7.057 1.00 52.30 C ATOM 536 C GLN A 36 -3.040 -1.326 -6.552 1.00 71.15 C ATOM 537 O GLN A 36 -3.410 -2.448 -6.899 1.00 32.24 O ATOM 538 CB GLN A 36 -2.959 0.655 -8.160 1.00 41.01 C ATOM 539 CG GLN A 36 -2.735 -0.134 -9.455 1.00 72.45 C ATOM 540 CD GLN A 36 -1.685 -1.236 -9.347 1.00 35.33 C ATOM 541 OE1 GLN A 36 -1.761 -2.244 -10.040 1.00 12.45 O ATOM 542 NE2 GLN A 36 -0.687 -1.048 -8.498 1.00 10.34 N ATOM 0 H GLN A 36 -3.521 1.754 -6.035 1.00 13.50 H new ATOM 0 HA GLN A 36 -4.717 -0.392 -7.481 1.00 52.30 H new ATOM 0 HB2 GLN A 36 -3.471 1.585 -8.409 1.00 41.01 H new ATOM 0 HB3 GLN A 36 -1.986 0.927 -7.751 1.00 41.01 H new ATOM 0 HG2 GLN A 36 -3.681 -0.579 -9.763 1.00 72.45 H new ATOM 0 HG3 GLN A 36 -2.437 0.559 -10.242 1.00 72.45 H new ATOM 0 HE21 GLN A 36 -0.650 -0.199 -7.934 1.00 10.34 H new ATOM 0 HE22 GLN A 36 0.045 -1.752 -8.408 1.00 10.34 H new ATOM 551 N GLU A 37 -2.011 -1.134 -5.729 1.00 11.04 N ATOM 552 CA GLU A 37 -1.288 -2.258 -5.121 1.00 1.40 C ATOM 553 C GLU A 37 -2.180 -3.038 -4.141 1.00 44.04 C ATOM 554 O GLU A 37 -2.148 -4.269 -4.096 1.00 54.43 O ATOM 555 CB GLU A 37 -0.032 -1.750 -4.400 1.00 13.34 C ATOM 556 CG GLU A 37 1.095 -1.329 -5.339 1.00 14.43 C ATOM 557 CD GLU A 37 1.671 -2.502 -6.120 1.00 23.43 C ATOM 558 OE1 GLU A 37 2.376 -3.332 -5.507 1.00 2.24 O ATOM 559 OE2 GLU A 37 1.430 -2.596 -7.346 1.00 31.54 O ATOM 0 H GLU A 37 -1.657 -0.214 -5.466 1.00 11.04 H new ATOM 0 HA GLU A 37 -0.995 -2.938 -5.921 1.00 1.40 H new ATOM 0 HB2 GLU A 37 -0.304 -0.902 -3.772 1.00 13.34 H new ATOM 0 HB3 GLU A 37 0.335 -2.533 -3.736 1.00 13.34 H new ATOM 0 HG2 GLU A 37 0.721 -0.580 -6.037 1.00 14.43 H new ATOM 0 HG3 GLU A 37 1.889 -0.857 -4.760 1.00 14.43 H new ATOM 566 N LEU A 38 -2.973 -2.315 -3.356 1.00 12.20 N ATOM 567 CA LEU A 38 -3.897 -2.934 -2.398 1.00 10.20 C ATOM 568 C LEU A 38 -4.893 -3.882 -3.086 1.00 61.11 C ATOM 569 O LEU A 38 -5.013 -5.050 -2.710 1.00 14.03 O ATOM 570 CB LEU A 38 -4.666 -1.851 -1.631 1.00 45.41 C ATOM 571 CG LEU A 38 -3.833 -1.003 -0.656 1.00 61.35 C ATOM 572 CD1 LEU A 38 -4.662 0.151 -0.111 1.00 31.21 C ATOM 573 CD2 LEU A 38 -3.297 -1.861 0.488 1.00 55.22 C ATOM 0 H LEU A 38 -2.998 -1.295 -3.361 1.00 12.20 H new ATOM 0 HA LEU A 38 -3.297 -3.524 -1.705 1.00 10.20 H new ATOM 0 HB2 LEU A 38 -5.135 -1.184 -2.354 1.00 45.41 H new ATOM 0 HB3 LEU A 38 -5.470 -2.330 -1.071 1.00 45.41 H new ATOM 0 HG LEU A 38 -2.984 -0.593 -1.202 1.00 61.35 H new ATOM 0 HD11 LEU A 38 -4.057 0.741 0.577 1.00 31.21 H new ATOM 0 HD12 LEU A 38 -4.993 0.783 -0.936 1.00 31.21 H new ATOM 0 HD13 LEU A 38 -5.531 -0.242 0.416 1.00 31.21 H new ATOM 0 HD21 LEU A 38 -2.711 -1.240 1.165 1.00 55.22 H new ATOM 0 HD22 LEU A 38 -4.131 -2.304 1.032 1.00 55.22 H new ATOM 0 HD23 LEU A 38 -2.666 -2.653 0.084 1.00 55.22 H new ATOM 585 N LYS A 39 -5.600 -3.377 -4.099 1.00 60.11 N ATOM 586 CA LYS A 39 -6.642 -4.160 -4.783 1.00 21.55 C ATOM 587 C LYS A 39 -6.080 -5.449 -5.411 1.00 53.21 C ATOM 588 O LYS A 39 -6.771 -6.467 -5.482 1.00 42.14 O ATOM 589 CB LYS A 39 -7.350 -3.311 -5.851 1.00 15.32 C ATOM 590 CG LYS A 39 -6.440 -2.822 -6.970 1.00 53.23 C ATOM 591 CD LYS A 39 -7.183 -1.981 -8.012 1.00 62.34 C ATOM 592 CE LYS A 39 -7.726 -0.668 -7.439 1.00 43.52 C ATOM 593 NZ LYS A 39 -8.911 -0.867 -6.560 1.00 64.10 N ATOM 0 H LYS A 39 -5.474 -2.434 -4.466 1.00 60.11 H new ATOM 0 HA LYS A 39 -7.369 -4.454 -4.026 1.00 21.55 H new ATOM 0 HB2 LYS A 39 -8.159 -3.898 -6.287 1.00 15.32 H new ATOM 0 HB3 LYS A 39 -7.807 -2.448 -5.367 1.00 15.32 H new ATOM 0 HG2 LYS A 39 -5.631 -2.231 -6.542 1.00 53.23 H new ATOM 0 HG3 LYS A 39 -5.982 -3.680 -7.462 1.00 53.23 H new ATOM 0 HD2 LYS A 39 -6.510 -1.760 -8.840 1.00 62.34 H new ATOM 0 HD3 LYS A 39 -8.009 -2.563 -8.420 1.00 62.34 H new ATOM 0 HE2 LYS A 39 -6.939 -0.171 -6.872 1.00 43.52 H new ATOM 0 HE3 LYS A 39 -7.996 -0.003 -8.260 1.00 43.52 H new ATOM 0 HZ1 LYS A 39 -9.653 -0.185 -6.818 1.00 64.10 H new ATOM 0 HZ2 LYS A 39 -9.273 -1.834 -6.680 1.00 64.10 H new ATOM 0 HZ3 LYS A 39 -8.636 -0.721 -5.568 1.00 64.10 H new ATOM 607 N LEU A 40 -4.824 -5.409 -5.853 1.00 62.31 N ATOM 608 CA LEU A 40 -4.162 -6.600 -6.402 1.00 54.44 C ATOM 609 C LEU A 40 -3.912 -7.654 -5.312 1.00 72.44 C ATOM 610 O LEU A 40 -3.871 -8.852 -5.586 1.00 41.12 O ATOM 611 CB LEU A 40 -2.829 -6.224 -7.063 1.00 52.41 C ATOM 612 CG LEU A 40 -2.937 -5.354 -8.324 1.00 41.11 C ATOM 613 CD1 LEU A 40 -1.553 -5.062 -8.890 1.00 2.12 C ATOM 614 CD2 LEU A 40 -3.817 -6.031 -9.374 1.00 44.20 C ATOM 0 H LEU A 40 -4.243 -4.571 -5.844 1.00 62.31 H new ATOM 0 HA LEU A 40 -4.829 -7.025 -7.152 1.00 54.44 H new ATOM 0 HB2 LEU A 40 -2.217 -5.697 -6.331 1.00 52.41 H new ATOM 0 HB3 LEU A 40 -2.300 -7.142 -7.320 1.00 52.41 H new ATOM 0 HG LEU A 40 -3.403 -4.408 -8.049 1.00 41.11 H new ATOM 0 HD11 LEU A 40 -1.648 -4.445 -9.783 1.00 2.12 H new ATOM 0 HD12 LEU A 40 -0.959 -4.533 -8.145 1.00 2.12 H new ATOM 0 HD13 LEU A 40 -1.060 -5.999 -9.148 1.00 2.12 H new ATOM 0 HD21 LEU A 40 -3.880 -5.398 -10.259 1.00 44.20 H new ATOM 0 HD22 LEU A 40 -3.383 -6.993 -9.646 1.00 44.20 H new ATOM 0 HD23 LEU A 40 -4.816 -6.186 -8.967 1.00 44.20 H new ATOM 626 N ARG A 41 -3.757 -7.198 -4.076 1.00 4.41 N ATOM 627 CA ARG A 41 -3.425 -8.085 -2.954 1.00 23.00 C ATOM 628 C ARG A 41 -4.654 -8.371 -2.073 1.00 52.32 C ATOM 629 O ARG A 41 -4.516 -8.842 -0.942 1.00 53.13 O ATOM 630 CB ARG A 41 -2.308 -7.444 -2.121 1.00 61.44 C ATOM 631 CG ARG A 41 -1.120 -6.989 -2.964 1.00 5.34 C ATOM 632 CD ARG A 41 -0.079 -6.237 -2.144 1.00 13.14 C ATOM 633 NE ARG A 41 0.934 -5.621 -2.997 1.00 14.42 N ATOM 634 CZ ARG A 41 2.182 -6.004 -3.055 1.00 12.00 C ATOM 635 NH1 ARG A 41 2.598 -6.996 -2.333 1.00 71.01 N ATOM 636 NH2 ARG A 41 3.005 -5.404 -3.848 1.00 33.32 N ATOM 0 H ARG A 41 -3.855 -6.216 -3.818 1.00 4.41 H new ATOM 0 HA ARG A 41 -3.086 -9.040 -3.355 1.00 23.00 H new ATOM 0 HB2 ARG A 41 -2.712 -6.588 -1.580 1.00 61.44 H new ATOM 0 HB3 ARG A 41 -1.963 -8.159 -1.374 1.00 61.44 H new ATOM 0 HG2 ARG A 41 -0.654 -7.858 -3.429 1.00 5.34 H new ATOM 0 HG3 ARG A 41 -1.475 -6.348 -3.771 1.00 5.34 H new ATOM 0 HD2 ARG A 41 -0.570 -5.468 -1.548 1.00 13.14 H new ATOM 0 HD3 ARG A 41 0.400 -6.923 -1.446 1.00 13.14 H new ATOM 0 HE ARG A 41 0.648 -4.840 -3.587 1.00 14.42 H new ATOM 0 HH11 ARG A 41 1.950 -7.483 -1.714 1.00 71.01 H new ATOM 0 HH12 ARG A 41 3.574 -7.290 -2.383 1.00 71.01 H new ATOM 0 HH21 ARG A 41 2.681 -4.631 -4.429 1.00 33.32 H new ATOM 0 HH22 ARG A 41 3.979 -5.703 -3.893 1.00 33.32 H new ATOM 650 N SER A 42 -5.851 -8.085 -2.603 1.00 63.20 N ATOM 651 CA SER A 42 -7.122 -8.294 -1.875 1.00 35.50 C ATOM 652 C SER A 42 -7.205 -7.427 -0.603 1.00 44.54 C ATOM 653 O SER A 42 -7.939 -7.742 0.337 1.00 75.43 O ATOM 654 CB SER A 42 -7.308 -9.783 -1.517 1.00 22.11 C ATOM 655 OG SER A 42 -7.302 -10.613 -2.676 1.00 73.22 O ATOM 0 H SER A 42 -5.972 -7.705 -3.542 1.00 63.20 H new ATOM 0 HA SER A 42 -7.928 -7.986 -2.541 1.00 35.50 H new ATOM 0 HB2 SER A 42 -6.512 -10.096 -0.842 1.00 22.11 H new ATOM 0 HB3 SER A 42 -8.249 -9.913 -0.982 1.00 22.11 H new ATOM 0 HG SER A 42 -7.420 -11.548 -2.409 1.00 73.22 H new ATOM 661 N LEU A 43 -6.466 -6.319 -0.599 1.00 43.31 N ATOM 662 CA LEU A 43 -6.420 -5.398 0.547 1.00 13.14 C ATOM 663 C LEU A 43 -7.416 -4.233 0.379 1.00 62.10 C ATOM 664 O LEU A 43 -7.516 -3.644 -0.701 1.00 22.21 O ATOM 665 CB LEU A 43 -4.994 -4.851 0.704 1.00 71.43 C ATOM 666 CG LEU A 43 -3.945 -5.863 1.198 1.00 53.12 C ATOM 667 CD1 LEU A 43 -2.535 -5.304 1.022 1.00 45.10 C ATOM 668 CD2 LEU A 43 -4.202 -6.223 2.660 1.00 1.23 C ATOM 0 H LEU A 43 -5.883 -6.031 -1.384 1.00 43.31 H new ATOM 0 HA LEU A 43 -6.706 -5.951 1.442 1.00 13.14 H new ATOM 0 HB2 LEU A 43 -4.667 -4.456 -0.258 1.00 71.43 H new ATOM 0 HB3 LEU A 43 -5.020 -4.013 1.400 1.00 71.43 H new ATOM 0 HG LEU A 43 -4.030 -6.770 0.599 1.00 53.12 H new ATOM 0 HD11 LEU A 43 -1.807 -6.034 1.377 1.00 45.10 H new ATOM 0 HD12 LEU A 43 -2.355 -5.096 -0.033 1.00 45.10 H new ATOM 0 HD13 LEU A 43 -2.435 -4.383 1.596 1.00 45.10 H new ATOM 0 HD21 LEU A 43 -3.452 -6.940 2.995 1.00 1.23 H new ATOM 0 HD22 LEU A 43 -4.143 -5.323 3.272 1.00 1.23 H new ATOM 0 HD23 LEU A 43 -5.194 -6.664 2.757 1.00 1.23 H new ATOM 680 N PRO A 44 -8.164 -3.883 1.447 1.00 34.42 N ATOM 681 CA PRO A 44 -9.141 -2.776 1.410 1.00 35.15 C ATOM 682 C PRO A 44 -8.488 -1.378 1.341 1.00 30.15 C ATOM 683 O PRO A 44 -7.451 -1.129 1.959 1.00 54.20 O ATOM 684 CB PRO A 44 -9.920 -2.950 2.722 1.00 40.33 C ATOM 685 CG PRO A 44 -8.964 -3.636 3.638 1.00 53.04 C ATOM 686 CD PRO A 44 -8.134 -4.545 2.766 1.00 33.15 C ATOM 0 HA PRO A 44 -9.760 -2.821 0.514 1.00 35.15 H new ATOM 0 HB2 PRO A 44 -10.236 -1.988 3.126 1.00 40.33 H new ATOM 0 HB3 PRO A 44 -10.821 -3.544 2.572 1.00 40.33 H new ATOM 0 HG2 PRO A 44 -8.335 -2.913 4.158 1.00 53.04 H new ATOM 0 HG3 PRO A 44 -9.495 -4.205 4.401 1.00 53.04 H new ATOM 0 HD2 PRO A 44 -7.116 -4.642 3.143 1.00 33.15 H new ATOM 0 HD3 PRO A 44 -8.554 -5.550 2.720 1.00 33.15 H new ATOM 694 N VAL A 45 -9.120 -0.469 0.597 1.00 61.04 N ATOM 695 CA VAL A 45 -8.625 0.909 0.423 1.00 55.45 C ATOM 696 C VAL A 45 -9.381 1.895 1.339 1.00 10.03 C ATOM 697 O VAL A 45 -9.585 3.061 0.997 1.00 21.41 O ATOM 698 CB VAL A 45 -8.773 1.345 -1.057 1.00 42.35 C ATOM 699 CG1 VAL A 45 -8.001 0.393 -1.972 1.00 2.01 C ATOM 700 CG2 VAL A 45 -10.246 1.415 -1.472 1.00 52.20 C ATOM 0 H VAL A 45 -9.988 -0.661 0.097 1.00 61.04 H new ATOM 0 HA VAL A 45 -7.571 0.926 0.702 1.00 55.45 H new ATOM 0 HB VAL A 45 -8.352 2.345 -1.157 1.00 42.35 H new ATOM 0 HG11 VAL A 45 -8.114 0.712 -3.008 1.00 2.01 H new ATOM 0 HG12 VAL A 45 -6.945 0.405 -1.702 1.00 2.01 H new ATOM 0 HG13 VAL A 45 -8.393 -0.618 -1.859 1.00 2.01 H new ATOM 0 HG21 VAL A 45 -10.316 1.724 -2.515 1.00 52.20 H new ATOM 0 HG22 VAL A 45 -10.705 0.433 -1.352 1.00 52.20 H new ATOM 0 HG23 VAL A 45 -10.767 2.138 -0.844 1.00 52.20 H new ATOM 710 N SER A 46 -9.742 1.419 2.529 1.00 52.45 N ATOM 711 CA SER A 46 -10.660 2.141 3.427 1.00 54.51 C ATOM 712 C SER A 46 -10.021 3.349 4.137 1.00 31.11 C ATOM 713 O SER A 46 -10.725 4.288 4.516 1.00 74.41 O ATOM 714 CB SER A 46 -11.218 1.170 4.478 1.00 53.33 C ATOM 715 OG SER A 46 -11.861 0.063 3.860 1.00 33.20 O ATOM 0 H SER A 46 -9.413 0.529 2.902 1.00 52.45 H new ATOM 0 HA SER A 46 -11.455 2.539 2.796 1.00 54.51 H new ATOM 0 HB2 SER A 46 -10.409 0.815 5.116 1.00 53.33 H new ATOM 0 HB3 SER A 46 -11.925 1.693 5.122 1.00 53.33 H new ATOM 0 HG SER A 46 -12.206 -0.542 4.550 1.00 33.20 H new ATOM 721 N GLY A 47 -8.705 3.329 4.331 1.00 73.35 N ATOM 722 CA GLY A 47 -8.046 4.394 5.089 1.00 21.15 C ATOM 723 C GLY A 47 -7.471 5.521 4.231 1.00 2.40 C ATOM 724 O GLY A 47 -7.706 5.589 3.023 1.00 71.42 O ATOM 0 H GLY A 47 -8.081 2.602 3.982 1.00 73.35 H new ATOM 0 HA2 GLY A 47 -8.763 4.819 5.792 1.00 21.15 H new ATOM 0 HA3 GLY A 47 -7.241 3.957 5.680 1.00 21.15 H new ATOM 728 N THR A 48 -6.722 6.418 4.875 1.00 60.23 N ATOM 729 CA THR A 48 -6.063 7.539 4.188 1.00 64.42 C ATOM 730 C THR A 48 -4.710 7.114 3.600 1.00 51.34 C ATOM 731 O THR A 48 -4.298 5.965 3.749 1.00 34.43 O ATOM 732 CB THR A 48 -5.831 8.731 5.150 1.00 61.34 C ATOM 733 OG1 THR A 48 -4.977 8.332 6.233 1.00 22.44 O ATOM 734 CG2 THR A 48 -7.151 9.260 5.707 1.00 62.04 C ATOM 0 H THR A 48 -6.554 6.392 5.881 1.00 60.23 H new ATOM 0 HA THR A 48 -6.729 7.847 3.382 1.00 64.42 H new ATOM 0 HB THR A 48 -5.353 9.530 4.583 1.00 61.34 H new ATOM 0 HG1 THR A 48 -4.835 9.092 6.835 1.00 22.44 H new ATOM 0 HG21 THR A 48 -6.954 10.096 6.378 1.00 62.04 H new ATOM 0 HG22 THR A 48 -7.784 9.596 4.886 1.00 62.04 H new ATOM 0 HG23 THR A 48 -7.659 8.466 6.255 1.00 62.04 H new ATOM 742 N LYS A 49 -4.016 8.051 2.942 1.00 72.32 N ATOM 743 CA LYS A 49 -2.719 7.767 2.299 1.00 3.43 C ATOM 744 C LYS A 49 -1.773 6.968 3.217 1.00 64.01 C ATOM 745 O LYS A 49 -1.358 5.859 2.879 1.00 13.25 O ATOM 746 CB LYS A 49 -2.033 9.076 1.868 1.00 52.31 C ATOM 747 CG LYS A 49 -0.700 8.857 1.153 1.00 73.44 C ATOM 748 CD LYS A 49 -0.014 10.173 0.794 1.00 74.21 C ATOM 749 CE LYS A 49 1.301 9.934 0.062 1.00 13.12 C ATOM 750 NZ LYS A 49 1.991 11.204 -0.286 1.00 2.01 N ATOM 0 H LYS A 49 -4.329 9.016 2.839 1.00 72.32 H new ATOM 0 HA LYS A 49 -2.929 7.155 1.422 1.00 3.43 H new ATOM 0 HB2 LYS A 49 -2.703 9.629 1.210 1.00 52.31 H new ATOM 0 HB3 LYS A 49 -1.867 9.697 2.748 1.00 52.31 H new ATOM 0 HG2 LYS A 49 -0.041 8.268 1.790 1.00 73.44 H new ATOM 0 HG3 LYS A 49 -0.868 8.277 0.245 1.00 73.44 H new ATOM 0 HD2 LYS A 49 -0.677 10.771 0.169 1.00 74.21 H new ATOM 0 HD3 LYS A 49 0.172 10.747 1.702 1.00 74.21 H new ATOM 0 HE2 LYS A 49 1.956 9.326 0.686 1.00 13.12 H new ATOM 0 HE3 LYS A 49 1.110 9.366 -0.848 1.00 13.12 H new ATOM 0 HZ1 LYS A 49 3.016 11.037 -0.347 1.00 2.01 H new ATOM 0 HZ2 LYS A 49 1.641 11.549 -1.202 1.00 2.01 H new ATOM 0 HZ3 LYS A 49 1.800 11.915 0.448 1.00 2.01 H new ATOM 764 N THR A 50 -1.443 7.536 4.377 1.00 32.13 N ATOM 765 CA THR A 50 -0.528 6.885 5.328 1.00 14.15 C ATOM 766 C THR A 50 -1.048 5.509 5.772 1.00 34.30 C ATOM 767 O THR A 50 -0.272 4.562 5.907 1.00 31.22 O ATOM 768 CB THR A 50 -0.280 7.766 6.578 1.00 61.02 C ATOM 769 OG1 THR A 50 0.304 9.018 6.184 1.00 14.52 O ATOM 770 CG2 THR A 50 0.643 7.075 7.582 1.00 33.43 C ATOM 0 H THR A 50 -1.792 8.444 4.685 1.00 32.13 H new ATOM 0 HA THR A 50 0.415 6.749 4.798 1.00 14.15 H new ATOM 0 HB THR A 50 -1.243 7.935 7.059 1.00 61.02 H new ATOM 0 HG1 THR A 50 0.457 9.572 6.978 1.00 14.52 H new ATOM 0 HG21 THR A 50 0.793 7.724 8.445 1.00 33.43 H new ATOM 0 HG22 THR A 50 0.191 6.138 7.907 1.00 33.43 H new ATOM 0 HG23 THR A 50 1.604 6.870 7.111 1.00 33.43 H new ATOM 778 N GLU A 51 -2.360 5.403 5.997 1.00 51.11 N ATOM 779 CA GLU A 51 -2.988 4.133 6.361 1.00 11.14 C ATOM 780 C GLU A 51 -2.715 3.063 5.293 1.00 34.50 C ATOM 781 O GLU A 51 -2.199 1.988 5.593 1.00 42.43 O ATOM 782 CB GLU A 51 -4.500 4.351 6.536 1.00 30.23 C ATOM 783 CG GLU A 51 -5.195 3.310 7.402 1.00 1.21 C ATOM 784 CD GLU A 51 -5.384 1.959 6.715 1.00 71.35 C ATOM 785 OE1 GLU A 51 -6.350 1.809 5.937 1.00 40.51 O ATOM 786 OE2 GLU A 51 -4.595 1.031 6.978 1.00 35.43 O ATOM 0 H GLU A 51 -3.010 6.187 5.933 1.00 51.11 H new ATOM 0 HA GLU A 51 -2.562 3.779 7.300 1.00 11.14 H new ATOM 0 HB2 GLU A 51 -4.663 5.336 6.973 1.00 30.23 H new ATOM 0 HB3 GLU A 51 -4.969 4.357 5.552 1.00 30.23 H new ATOM 0 HG2 GLU A 51 -4.616 3.165 8.314 1.00 1.21 H new ATOM 0 HG3 GLU A 51 -6.170 3.694 7.702 1.00 1.21 H new ATOM 793 N LEU A 52 -3.044 3.378 4.041 1.00 34.10 N ATOM 794 CA LEU A 52 -2.818 2.460 2.919 1.00 44.41 C ATOM 795 C LEU A 52 -1.347 2.016 2.855 1.00 51.12 C ATOM 796 O LEU A 52 -1.042 0.844 2.615 1.00 53.32 O ATOM 797 CB LEU A 52 -3.215 3.135 1.596 1.00 4.44 C ATOM 798 CG LEU A 52 -4.617 3.774 1.569 1.00 52.12 C ATOM 799 CD1 LEU A 52 -4.920 4.357 0.192 1.00 21.42 C ATOM 800 CD2 LEU A 52 -5.693 2.771 1.989 1.00 23.51 C ATOM 0 H LEU A 52 -3.470 4.266 3.775 1.00 34.10 H new ATOM 0 HA LEU A 52 -3.437 1.577 3.075 1.00 44.41 H new ATOM 0 HB2 LEU A 52 -2.479 3.906 1.367 1.00 4.44 H new ATOM 0 HB3 LEU A 52 -3.158 2.394 0.799 1.00 4.44 H new ATOM 0 HG LEU A 52 -4.626 4.589 2.292 1.00 52.12 H new ATOM 0 HD11 LEU A 52 -5.915 4.803 0.196 1.00 21.42 H new ATOM 0 HD12 LEU A 52 -4.181 5.121 -0.050 1.00 21.42 H new ATOM 0 HD13 LEU A 52 -4.881 3.564 -0.555 1.00 21.42 H new ATOM 0 HD21 LEU A 52 -6.670 3.252 1.960 1.00 23.51 H new ATOM 0 HD22 LEU A 52 -5.686 1.922 1.305 1.00 23.51 H new ATOM 0 HD23 LEU A 52 -5.490 2.423 3.002 1.00 23.51 H new ATOM 812 N ILE A 53 -0.441 2.966 3.082 1.00 4.24 N ATOM 813 CA ILE A 53 0.998 2.682 3.125 1.00 31.41 C ATOM 814 C ILE A 53 1.341 1.705 4.267 1.00 72.24 C ATOM 815 O ILE A 53 2.062 0.724 4.064 1.00 54.15 O ATOM 816 CB ILE A 53 1.809 3.990 3.302 1.00 10.32 C ATOM 817 CG1 ILE A 53 1.527 4.953 2.136 1.00 20.00 C ATOM 818 CG2 ILE A 53 3.306 3.696 3.405 1.00 60.10 C ATOM 819 CD1 ILE A 53 2.193 6.305 2.283 1.00 61.23 C ATOM 0 H ILE A 53 -0.677 3.946 3.240 1.00 4.24 H new ATOM 0 HA ILE A 53 1.268 2.218 2.176 1.00 31.41 H new ATOM 0 HB ILE A 53 1.495 4.464 4.232 1.00 10.32 H new ATOM 0 HG12 ILE A 53 1.863 4.492 1.207 1.00 20.00 H new ATOM 0 HG13 ILE A 53 0.450 5.097 2.049 1.00 20.00 H new ATOM 0 HG21 ILE A 53 3.853 4.631 3.529 1.00 60.10 H new ATOM 0 HG22 ILE A 53 3.492 3.051 4.264 1.00 60.10 H new ATOM 0 HG23 ILE A 53 3.642 3.197 2.496 1.00 60.10 H new ATOM 0 HD11 ILE A 53 1.947 6.927 1.423 1.00 61.23 H new ATOM 0 HD12 ILE A 53 1.838 6.788 3.193 1.00 61.23 H new ATOM 0 HD13 ILE A 53 3.274 6.174 2.339 1.00 61.23 H new ATOM 831 N GLU A 54 0.817 1.980 5.462 1.00 50.44 N ATOM 832 CA GLU A 54 1.018 1.101 6.621 1.00 62.32 C ATOM 833 C GLU A 54 0.414 -0.286 6.385 1.00 60.15 C ATOM 834 O GLU A 54 0.959 -1.293 6.834 1.00 51.13 O ATOM 835 CB GLU A 54 0.415 1.724 7.891 1.00 53.20 C ATOM 836 CG GLU A 54 1.258 2.840 8.494 1.00 72.33 C ATOM 837 CD GLU A 54 2.623 2.351 8.962 1.00 55.42 C ATOM 838 OE1 GLU A 54 2.694 1.681 10.012 1.00 31.33 O ATOM 839 OE2 GLU A 54 3.630 2.631 8.279 1.00 51.02 O ATOM 0 H GLU A 54 0.249 2.805 5.656 1.00 50.44 H new ATOM 0 HA GLU A 54 2.093 0.987 6.758 1.00 62.32 H new ATOM 0 HB2 GLU A 54 -0.574 2.116 7.656 1.00 53.20 H new ATOM 0 HB3 GLU A 54 0.279 0.942 8.638 1.00 53.20 H new ATOM 0 HG2 GLU A 54 1.392 3.630 7.755 1.00 72.33 H new ATOM 0 HG3 GLU A 54 0.724 3.280 9.337 1.00 72.33 H new ATOM 846 N ARG A 55 -0.710 -0.334 5.684 1.00 24.40 N ATOM 847 CA ARG A 55 -1.364 -1.600 5.353 1.00 62.33 C ATOM 848 C ARG A 55 -0.485 -2.446 4.419 1.00 61.53 C ATOM 849 O ARG A 55 -0.322 -3.652 4.621 1.00 4.34 O ATOM 850 CB ARG A 55 -2.726 -1.330 4.706 1.00 32.42 C ATOM 851 CG ARG A 55 -3.553 -2.588 4.462 1.00 60.41 C ATOM 852 CD ARG A 55 -4.947 -2.251 3.947 1.00 62.13 C ATOM 853 NE ARG A 55 -5.647 -1.330 4.836 1.00 4.23 N ATOM 854 CZ ARG A 55 -6.548 -1.686 5.711 1.00 14.34 C ATOM 855 NH1 ARG A 55 -6.833 -2.933 5.913 1.00 3.44 N ATOM 856 NH2 ARG A 55 -7.140 -0.787 6.412 1.00 72.33 N ATOM 0 H ARG A 55 -1.193 0.492 5.330 1.00 24.40 H new ATOM 0 HA ARG A 55 -1.513 -2.163 6.274 1.00 62.33 H new ATOM 0 HB2 ARG A 55 -3.293 -0.652 5.344 1.00 32.42 H new ATOM 0 HB3 ARG A 55 -2.571 -0.818 3.756 1.00 32.42 H new ATOM 0 HG2 ARG A 55 -3.042 -3.226 3.741 1.00 60.41 H new ATOM 0 HG3 ARG A 55 -3.634 -3.156 5.389 1.00 60.41 H new ATOM 0 HD2 ARG A 55 -4.870 -1.809 2.954 1.00 62.13 H new ATOM 0 HD3 ARG A 55 -5.527 -3.168 3.844 1.00 62.13 H new ATOM 0 HE ARG A 55 -5.416 -0.339 4.769 1.00 4.23 H new ATOM 0 HH11 ARG A 55 -6.350 -3.659 5.384 1.00 3.44 H new ATOM 0 HH12 ARG A 55 -7.540 -3.189 6.602 1.00 3.44 H new ATOM 0 HH21 ARG A 55 -6.905 0.197 6.283 1.00 72.33 H new ATOM 0 HH22 ARG A 55 -7.845 -1.057 7.098 1.00 72.33 H new ATOM 870 N LEU A 56 0.078 -1.804 3.396 1.00 30.45 N ATOM 871 CA LEU A 56 1.029 -2.463 2.494 1.00 42.10 C ATOM 872 C LEU A 56 2.248 -2.988 3.270 1.00 31.55 C ATOM 873 O LEU A 56 2.647 -4.143 3.118 1.00 70.33 O ATOM 874 CB LEU A 56 1.482 -1.484 1.395 1.00 72.42 C ATOM 875 CG LEU A 56 0.426 -1.152 0.329 1.00 22.42 C ATOM 876 CD1 LEU A 56 0.921 -0.039 -0.595 1.00 5.34 C ATOM 877 CD2 LEU A 56 0.059 -2.403 -0.474 1.00 73.23 C ATOM 0 H LEU A 56 -0.107 -0.827 3.169 1.00 30.45 H new ATOM 0 HA LEU A 56 0.528 -3.312 2.030 1.00 42.10 H new ATOM 0 HB2 LEU A 56 1.800 -0.555 1.869 1.00 72.42 H new ATOM 0 HB3 LEU A 56 2.356 -1.903 0.897 1.00 72.42 H new ATOM 0 HG LEU A 56 -0.472 -0.797 0.835 1.00 22.42 H new ATOM 0 HD11 LEU A 56 0.158 0.180 -1.342 1.00 5.34 H new ATOM 0 HD12 LEU A 56 1.123 0.858 -0.009 1.00 5.34 H new ATOM 0 HD13 LEU A 56 1.835 -0.360 -1.094 1.00 5.34 H new ATOM 0 HD21 LEU A 56 -0.690 -2.147 -1.224 1.00 73.23 H new ATOM 0 HD22 LEU A 56 0.949 -2.792 -0.968 1.00 73.23 H new ATOM 0 HD23 LEU A 56 -0.344 -3.161 0.198 1.00 73.23 H new ATOM 889 N ARG A 57 2.824 -2.132 4.112 1.00 64.34 N ATOM 890 CA ARG A 57 3.996 -2.498 4.922 1.00 3.11 C ATOM 891 C ARG A 57 3.676 -3.610 5.935 1.00 54.23 C ATOM 892 O ARG A 57 4.468 -4.531 6.122 1.00 3.44 O ATOM 893 CB ARG A 57 4.546 -1.248 5.632 1.00 0.23 C ATOM 894 CG ARG A 57 5.366 -0.345 4.708 1.00 22.54 C ATOM 895 CD ARG A 57 5.132 1.141 4.968 1.00 34.44 C ATOM 896 NE ARG A 57 5.426 1.544 6.342 1.00 30.52 N ATOM 897 CZ ARG A 57 6.337 2.419 6.671 1.00 0.31 C ATOM 898 NH1 ARG A 57 7.141 2.900 5.782 1.00 42.41 N ATOM 899 NH2 ARG A 57 6.451 2.798 7.897 1.00 33.04 N ATOM 0 H ARG A 57 2.500 -1.175 4.255 1.00 64.34 H new ATOM 0 HA ARG A 57 4.758 -2.896 4.252 1.00 3.11 H new ATOM 0 HB2 ARG A 57 3.715 -0.676 6.045 1.00 0.23 H new ATOM 0 HB3 ARG A 57 5.167 -1.558 6.472 1.00 0.23 H new ATOM 0 HG2 ARG A 57 6.425 -0.569 4.836 1.00 22.54 H new ATOM 0 HG3 ARG A 57 5.116 -0.571 3.672 1.00 22.54 H new ATOM 0 HD2 ARG A 57 5.752 1.723 4.286 1.00 34.44 H new ATOM 0 HD3 ARG A 57 4.094 1.383 4.741 1.00 34.44 H new ATOM 0 HE ARG A 57 4.885 1.114 7.092 1.00 30.52 H new ATOM 0 HH11 ARG A 57 7.068 2.597 4.811 1.00 42.41 H new ATOM 0 HH12 ARG A 57 7.849 3.583 6.051 1.00 42.41 H new ATOM 0 HH21 ARG A 57 5.830 2.414 8.609 1.00 33.04 H new ATOM 0 HH22 ARG A 57 7.162 3.482 8.155 1.00 33.04 H new ATOM 913 N ALA A 58 2.509 -3.530 6.570 1.00 12.32 N ATOM 914 CA ALA A 58 2.073 -4.556 7.526 1.00 31.22 C ATOM 915 C ALA A 58 1.787 -5.893 6.826 1.00 11.35 C ATOM 916 O ALA A 58 1.940 -6.965 7.413 1.00 40.11 O ATOM 917 CB ALA A 58 0.837 -4.081 8.284 1.00 64.24 C ATOM 0 H ALA A 58 1.845 -2.766 6.443 1.00 12.32 H new ATOM 0 HA ALA A 58 2.885 -4.718 8.234 1.00 31.22 H new ATOM 0 HB1 ALA A 58 0.524 -4.851 8.989 1.00 64.24 H new ATOM 0 HB2 ALA A 58 1.073 -3.166 8.827 1.00 64.24 H new ATOM 0 HB3 ALA A 58 0.030 -3.886 7.578 1.00 64.24 H new ATOM 923 N TYR A 59 1.350 -5.819 5.568 1.00 3.23 N ATOM 924 CA TYR A 59 1.121 -7.014 4.753 1.00 73.41 C ATOM 925 C TYR A 59 2.453 -7.622 4.280 1.00 74.34 C ATOM 926 O TYR A 59 2.653 -8.836 4.336 1.00 24.31 O ATOM 927 CB TYR A 59 0.241 -6.660 3.546 1.00 64.23 C ATOM 928 CG TYR A 59 -0.154 -7.849 2.692 1.00 33.42 C ATOM 929 CD1 TYR A 59 -1.114 -8.754 3.135 1.00 24.23 C ATOM 930 CD2 TYR A 59 0.426 -8.066 1.446 1.00 1.32 C ATOM 931 CE1 TYR A 59 -1.483 -9.836 2.362 1.00 70.15 C ATOM 932 CE2 TYR A 59 0.060 -9.145 0.668 1.00 32.42 C ATOM 933 CZ TYR A 59 -0.893 -10.028 1.130 1.00 72.45 C ATOM 934 OH TYR A 59 -1.254 -11.107 0.354 1.00 73.40 O ATOM 0 H TYR A 59 1.147 -4.941 5.090 1.00 3.23 H new ATOM 0 HA TYR A 59 0.609 -7.757 5.365 1.00 73.41 H new ATOM 0 HB2 TYR A 59 -0.663 -6.167 3.903 1.00 64.23 H new ATOM 0 HB3 TYR A 59 0.772 -5.940 2.923 1.00 64.23 H new ATOM 0 HD1 TYR A 59 -1.578 -8.607 4.099 1.00 24.23 H new ATOM 0 HD2 TYR A 59 1.175 -7.378 1.082 1.00 1.32 H new ATOM 0 HE1 TYR A 59 -2.230 -10.529 2.720 1.00 70.15 H new ATOM 0 HE2 TYR A 59 0.518 -9.297 -0.298 1.00 32.42 H new ATOM 0 HH TYR A 59 -0.744 -11.093 -0.483 1.00 73.40 H new ATOM 944 N GLN A 60 3.364 -6.765 3.817 1.00 43.31 N ATOM 945 CA GLN A 60 4.689 -7.206 3.366 1.00 40.34 C ATOM 946 C GLN A 60 5.506 -7.774 4.537 1.00 24.23 C ATOM 947 O GLN A 60 6.250 -8.737 4.377 1.00 63.34 O ATOM 948 CB GLN A 60 5.447 -6.042 2.705 1.00 11.33 C ATOM 949 CG GLN A 60 6.789 -6.439 2.086 1.00 73.51 C ATOM 950 CD GLN A 60 6.651 -7.427 0.931 1.00 12.31 C ATOM 951 OE1 GLN A 60 7.513 -8.274 0.712 1.00 31.33 O ATOM 952 NE2 GLN A 60 5.581 -7.316 0.164 1.00 75.11 N ATOM 0 H GLN A 60 3.210 -5.759 3.744 1.00 43.31 H new ATOM 0 HA GLN A 60 4.549 -7.997 2.630 1.00 40.34 H new ATOM 0 HB2 GLN A 60 4.817 -5.606 1.930 1.00 11.33 H new ATOM 0 HB3 GLN A 60 5.619 -5.265 3.450 1.00 11.33 H new ATOM 0 HG2 GLN A 60 7.297 -5.543 1.730 1.00 73.51 H new ATOM 0 HG3 GLN A 60 7.422 -6.878 2.857 1.00 73.51 H new ATOM 0 HE21 GLN A 60 4.879 -6.604 0.367 1.00 75.11 H new ATOM 0 HE22 GLN A 60 5.456 -7.942 -0.631 1.00 75.11 H new ATOM 961 N ASP A 61 5.344 -7.171 5.714 1.00 10.34 N ATOM 962 CA ASP A 61 5.983 -7.650 6.948 1.00 44.45 C ATOM 963 C ASP A 61 5.761 -9.164 7.146 1.00 4.43 C ATOM 964 O ASP A 61 6.617 -9.873 7.675 1.00 50.11 O ATOM 965 CB ASP A 61 5.408 -6.862 8.138 1.00 12.44 C ATOM 966 CG ASP A 61 5.976 -7.293 9.480 1.00 31.25 C ATOM 967 OD1 ASP A 61 5.405 -8.213 10.105 1.00 31.45 O ATOM 968 OD2 ASP A 61 6.980 -6.703 9.927 1.00 23.54 O ATOM 0 H ASP A 61 4.769 -6.339 5.843 1.00 10.34 H new ATOM 0 HA ASP A 61 7.059 -7.488 6.878 1.00 44.45 H new ATOM 0 HB2 ASP A 61 5.608 -5.801 7.992 1.00 12.44 H new ATOM 0 HB3 ASP A 61 4.325 -6.983 8.155 1.00 12.44 H new ATOM 973 N GLN A 62 4.611 -9.649 6.688 1.00 50.42 N ATOM 974 CA GLN A 62 4.224 -11.053 6.859 1.00 12.21 C ATOM 975 C GLN A 62 4.810 -11.964 5.760 1.00 1.00 C ATOM 976 O GLN A 62 4.853 -13.185 5.916 1.00 74.00 O ATOM 977 CB GLN A 62 2.691 -11.155 6.865 1.00 21.53 C ATOM 978 CG GLN A 62 2.027 -10.213 7.868 1.00 53.33 C ATOM 979 CD GLN A 62 0.512 -10.180 7.753 1.00 72.42 C ATOM 980 OE1 GLN A 62 -0.124 -11.162 7.380 1.00 71.24 O ATOM 981 NE2 GLN A 62 -0.078 -9.043 8.062 1.00 43.22 N ATOM 0 H GLN A 62 3.921 -9.086 6.190 1.00 50.42 H new ATOM 0 HA GLN A 62 4.632 -11.399 7.809 1.00 12.21 H new ATOM 0 HB2 GLN A 62 2.315 -10.934 5.866 1.00 21.53 H new ATOM 0 HB3 GLN A 62 2.403 -12.181 7.095 1.00 21.53 H new ATOM 0 HG2 GLN A 62 2.301 -10.518 8.878 1.00 53.33 H new ATOM 0 HG3 GLN A 62 2.417 -9.206 7.722 1.00 53.33 H new ATOM 0 HE21 GLN A 62 0.480 -8.246 8.369 1.00 43.22 H new ATOM 0 HE22 GLN A 62 -1.092 -8.960 7.995 1.00 43.22 H new