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 X(o=0,f=0) USER MOD Single : A 29 MET CE :methyl -122:sc= -2.25 (180deg=-2.65!) USER MOD Single : A 30 LYS NZ :NH3+ -109:sc= 0.858 (180deg=-0.817) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -1.1 K(o=-1.1,f=-0.12) 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 -84:sc= 1.23 USER MOD Single : A 49 LYS NZ :NH3+ -154:sc= 1.72 (180deg=0.863) 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= -0.204 K(o=-0.2,f=-1.2) USER MOD Single : A 62 GLN : amide:sc= 0.118 X(o=0.12,f=-0.026) USER MOD ----------------------------------------------------------------- ATOM 313 N LEU A 22 6.468 -6.866 0.103 1.00 4.31 N ATOM 314 CA LEU A 22 6.443 -5.437 0.381 1.00 32.25 C ATOM 315 C LEU A 22 7.743 -4.989 1.033 1.00 73.31 C ATOM 316 O LEU A 22 8.392 -5.764 1.734 1.00 23.35 O ATOM 317 CB LEU A 22 5.275 -5.098 1.311 1.00 74.13 C ATOM 318 CG LEU A 22 3.887 -5.467 0.794 1.00 2.31 C ATOM 319 CD1 LEU A 22 2.840 -5.157 1.846 1.00 72.52 C ATOM 320 CD2 LEU A 22 3.577 -4.727 -0.497 1.00 5.02 C ATOM 0 HA LEU A 22 6.321 -4.914 -0.568 1.00 32.25 H new ATOM 0 HB2 LEU A 22 5.434 -5.604 2.263 1.00 74.13 H new ATOM 0 HB3 LEU A 22 5.294 -4.027 1.513 1.00 74.13 H new ATOM 0 HG LEU A 22 3.870 -6.536 0.584 1.00 2.31 H new ATOM 0 HD11 LEU A 22 1.853 -5.424 1.467 1.00 72.52 H new ATOM 0 HD12 LEU A 22 3.050 -5.731 2.748 1.00 72.52 H new ATOM 0 HD13 LEU A 22 2.863 -4.093 2.080 1.00 72.52 H new ATOM 0 HD21 LEU A 22 2.583 -5.006 -0.847 1.00 5.02 H new ATOM 0 HD22 LEU A 22 3.610 -3.652 -0.317 1.00 5.02 H new ATOM 0 HD23 LEU A 22 4.315 -4.991 -1.254 1.00 5.02 H new ATOM 332 N PRO A 23 8.148 -3.735 0.799 1.00 55.52 N ATOM 333 CA PRO A 23 9.283 -3.133 1.493 1.00 60.11 C ATOM 334 C PRO A 23 8.920 -2.770 2.932 1.00 63.40 C ATOM 335 O PRO A 23 7.777 -2.424 3.220 1.00 62.44 O ATOM 336 CB PRO A 23 9.573 -1.874 0.674 1.00 64.44 C ATOM 337 CG PRO A 23 8.270 -1.515 0.050 1.00 62.32 C ATOM 338 CD PRO A 23 7.535 -2.809 -0.173 1.00 52.51 C ATOM 0 HA PRO A 23 10.138 -3.805 1.564 1.00 60.11 H new ATOM 0 HB2 PRO A 23 9.944 -1.068 1.307 1.00 64.44 H new ATOM 0 HB3 PRO A 23 10.335 -2.061 -0.082 1.00 64.44 H new ATOM 0 HG2 PRO A 23 7.699 -0.851 0.698 1.00 62.32 H new ATOM 0 HG3 PRO A 23 8.423 -0.988 -0.892 1.00 62.32 H new ATOM 0 HD2 PRO A 23 6.465 -2.696 0.002 1.00 52.51 H new ATOM 0 HD3 PRO A 23 7.655 -3.166 -1.196 1.00 52.51 H new ATOM 346 N ALA A 24 9.887 -2.851 3.833 1.00 5.14 N ATOM 347 CA ALA A 24 9.648 -2.530 5.236 1.00 12.41 C ATOM 348 C ALA A 24 9.593 -1.020 5.453 1.00 3.13 C ATOM 349 O ALA A 24 9.273 -0.545 6.543 1.00 15.03 O ATOM 350 CB ALA A 24 10.723 -3.153 6.112 1.00 52.11 C ATOM 0 H ALA A 24 10.843 -3.135 3.621 1.00 5.14 H new ATOM 0 HA ALA A 24 8.681 -2.946 5.518 1.00 12.41 H new ATOM 0 HB1 ALA A 24 10.531 -2.905 7.156 1.00 52.11 H new ATOM 0 HB2 ALA A 24 10.711 -4.236 5.989 1.00 52.11 H new ATOM 0 HB3 ALA A 24 11.699 -2.766 5.821 1.00 52.11 H new ATOM 356 N ASN A 25 9.891 -0.270 4.403 1.00 62.23 N ATOM 357 CA ASN A 25 9.943 1.186 4.480 1.00 11.10 C ATOM 358 C ASN A 25 8.631 1.795 3.999 1.00 71.50 C ATOM 359 O ASN A 25 8.621 2.883 3.426 1.00 23.21 O ATOM 360 CB ASN A 25 11.103 1.719 3.633 1.00 55.32 C ATOM 361 CG ASN A 25 12.436 1.108 4.015 1.00 71.32 C ATOM 362 OD1 ASN A 25 12.838 0.080 3.466 1.00 42.53 O ATOM 363 ND2 ASN A 25 13.132 1.726 4.956 1.00 14.34 N ATOM 0 H ASN A 25 10.102 -0.648 3.479 1.00 62.23 H new ATOM 0 HA ASN A 25 10.100 1.469 5.521 1.00 11.10 H new ATOM 0 HB2 ASN A 25 10.903 1.515 2.581 1.00 55.32 H new ATOM 0 HB3 ASN A 25 11.160 2.802 3.743 1.00 55.32 H new ATOM 0 HD21 ASN A 25 14.035 1.353 5.250 1.00 14.34 H new ATOM 0 HD22 ASN A 25 12.766 2.575 5.387 1.00 14.34 H new ATOM 370 N LEU A 26 7.529 1.097 4.261 1.00 31.03 N ATOM 371 CA LEU A 26 6.205 1.532 3.815 1.00 22.54 C ATOM 372 C LEU A 26 5.841 2.917 4.347 1.00 15.52 C ATOM 373 O LEU A 26 5.141 3.678 3.679 1.00 33.14 O ATOM 374 CB LEU A 26 5.136 0.523 4.245 1.00 73.25 C ATOM 375 CG LEU A 26 5.219 -0.843 3.564 1.00 51.42 C ATOM 376 CD1 LEU A 26 4.205 -1.798 4.168 1.00 21.32 C ATOM 377 CD2 LEU A 26 4.993 -0.709 2.064 1.00 52.34 C ATOM 0 H LEU A 26 7.526 0.221 4.784 1.00 31.03 H new ATOM 0 HA LEU A 26 6.242 1.590 2.727 1.00 22.54 H new ATOM 0 HB2 LEU A 26 5.208 0.379 5.323 1.00 73.25 H new ATOM 0 HB3 LEU A 26 4.154 0.951 4.046 1.00 73.25 H new ATOM 0 HG LEU A 26 6.218 -1.248 3.727 1.00 51.42 H new ATOM 0 HD11 LEU A 26 4.277 -2.766 3.672 1.00 21.32 H new ATOM 0 HD12 LEU A 26 4.408 -1.919 5.232 1.00 21.32 H new ATOM 0 HD13 LEU A 26 3.201 -1.395 4.034 1.00 21.32 H new ATOM 0 HD21 LEU A 26 5.056 -1.692 1.597 1.00 52.34 H new ATOM 0 HD22 LEU A 26 4.006 -0.283 1.881 1.00 52.34 H new ATOM 0 HD23 LEU A 26 5.755 -0.056 1.638 1.00 52.34 H new ATOM 389 N ASP A 27 6.316 3.248 5.543 1.00 21.24 N ATOM 390 CA ASP A 27 6.001 4.540 6.140 1.00 44.42 C ATOM 391 C ASP A 27 6.924 5.625 5.597 1.00 62.32 C ATOM 392 O ASP A 27 6.562 6.799 5.559 1.00 21.14 O ATOM 393 CB ASP A 27 6.093 4.486 7.663 1.00 53.13 C ATOM 394 CG ASP A 27 5.620 5.777 8.303 1.00 45.24 C ATOM 395 OD1 ASP A 27 4.411 6.086 8.207 1.00 71.42 O ATOM 396 OD2 ASP A 27 6.453 6.493 8.894 1.00 64.11 O ATOM 0 H ASP A 27 6.913 2.648 6.112 1.00 21.24 H new ATOM 0 HA ASP A 27 4.974 4.785 5.870 1.00 44.42 H new ATOM 0 HB2 ASP A 27 5.493 3.655 8.034 1.00 53.13 H new ATOM 0 HB3 ASP A 27 7.124 4.291 7.958 1.00 53.13 H new ATOM 401 N ASP A 28 8.118 5.226 5.173 1.00 50.33 N ATOM 402 CA ASP A 28 9.043 6.152 4.522 1.00 15.23 C ATOM 403 C ASP A 28 8.524 6.503 3.136 1.00 75.55 C ATOM 404 O ASP A 28 8.738 7.610 2.629 1.00 24.44 O ATOM 405 CB ASP A 28 10.442 5.537 4.416 1.00 44.13 C ATOM 406 CG ASP A 28 11.387 6.374 3.573 1.00 43.31 C ATOM 407 OD1 ASP A 28 11.893 7.398 4.074 1.00 20.44 O ATOM 408 OD2 ASP A 28 11.633 6.007 2.401 1.00 74.54 O ATOM 0 H ASP A 28 8.469 4.273 5.267 1.00 50.33 H new ATOM 0 HA ASP A 28 9.111 7.058 5.125 1.00 15.23 H new ATOM 0 HB2 ASP A 28 10.860 5.420 5.416 1.00 44.13 H new ATOM 0 HB3 ASP A 28 10.364 4.539 3.985 1.00 44.13 H new ATOM 413 N MET A 29 7.831 5.547 2.537 1.00 45.12 N ATOM 414 CA MET A 29 7.204 5.741 1.243 1.00 3.34 C ATOM 415 C MET A 29 6.114 6.796 1.341 1.00 25.25 C ATOM 416 O MET A 29 5.430 6.907 2.359 1.00 71.12 O ATOM 417 CB MET A 29 6.615 4.422 0.737 1.00 73.42 C ATOM 418 CG MET A 29 7.660 3.352 0.469 1.00 32.21 C ATOM 419 SD MET A 29 6.939 1.753 0.065 1.00 41.01 S ATOM 420 CE MET A 29 6.003 2.159 -1.405 1.00 65.10 C ATOM 0 H MET A 29 7.689 4.618 2.934 1.00 45.12 H new ATOM 0 HA MET A 29 7.961 6.082 0.536 1.00 3.34 H new ATOM 0 HB2 MET A 29 5.903 4.046 1.472 1.00 73.42 H new ATOM 0 HB3 MET A 29 6.057 4.611 -0.180 1.00 73.42 H new ATOM 0 HG2 MET A 29 8.300 3.674 -0.352 1.00 32.21 H new ATOM 0 HG3 MET A 29 8.297 3.246 1.347 1.00 32.21 H new ATOM 0 HE1 MET A 29 4.953 1.912 -1.247 1.00 65.10 H new ATOM 0 HE2 MET A 29 6.098 3.224 -1.614 1.00 65.10 H new ATOM 0 HE3 MET A 29 6.387 1.588 -2.250 1.00 65.10 H new ATOM 430 N LYS A 30 5.960 7.573 0.286 1.00 64.45 N ATOM 431 CA LYS A 30 4.976 8.646 0.274 1.00 54.33 C ATOM 432 C LYS A 30 3.621 8.103 -0.135 1.00 24.11 C ATOM 433 O LYS A 30 3.489 6.924 -0.459 1.00 72.13 O ATOM 434 CB LYS A 30 5.382 9.747 -0.702 1.00 73.43 C ATOM 435 CG LYS A 30 6.832 10.166 -0.593 1.00 53.10 C ATOM 436 CD LYS A 30 7.194 11.132 -1.703 1.00 20.31 C ATOM 437 CE LYS A 30 8.694 11.263 -1.866 1.00 40.41 C ATOM 438 NZ LYS A 30 9.333 9.962 -2.200 1.00 50.35 N ATOM 0 H LYS A 30 6.501 7.484 -0.574 1.00 64.45 H new ATOM 0 HA LYS A 30 4.922 9.063 1.280 1.00 54.33 H new ATOM 0 HB2 LYS A 30 5.189 9.405 -1.719 1.00 73.43 H new ATOM 0 HB3 LYS A 30 4.750 10.619 -0.533 1.00 73.43 H new ATOM 0 HG2 LYS A 30 7.009 10.634 0.375 1.00 53.10 H new ATOM 0 HG3 LYS A 30 7.475 9.287 -0.645 1.00 53.10 H new ATOM 0 HD2 LYS A 30 6.755 10.790 -2.640 1.00 20.31 H new ATOM 0 HD3 LYS A 30 6.765 12.111 -1.488 1.00 20.31 H new ATOM 0 HE2 LYS A 30 8.912 11.986 -2.652 1.00 40.41 H new ATOM 0 HE3 LYS A 30 9.126 11.653 -0.945 1.00 40.41 H new ATOM 0 HZ1 LYS A 30 9.881 9.625 -1.383 1.00 50.35 H new ATOM 0 HZ2 LYS A 30 8.598 9.265 -2.436 1.00 50.35 H new ATOM 0 HZ3 LYS A 30 9.967 10.086 -3.015 1.00 50.35 H new ATOM 452 N VAL A 31 2.626 8.974 -0.157 1.00 51.43 N ATOM 453 CA VAL A 31 1.279 8.581 -0.548 1.00 44.53 C ATOM 454 C VAL A 31 1.257 8.136 -2.012 1.00 74.40 C ATOM 455 O VAL A 31 0.470 7.272 -2.402 1.00 65.40 O ATOM 456 CB VAL A 31 0.277 9.739 -0.326 1.00 44.41 C ATOM 457 CG1 VAL A 31 -1.132 9.333 -0.733 1.00 75.24 C ATOM 458 CG2 VAL A 31 0.300 10.185 1.128 1.00 65.23 C ATOM 0 H VAL A 31 2.724 9.959 0.091 1.00 51.43 H new ATOM 0 HA VAL A 31 0.976 7.743 0.080 1.00 44.53 H new ATOM 0 HB VAL A 31 0.582 10.574 -0.957 1.00 44.41 H new ATOM 0 HG11 VAL A 31 -1.814 10.167 -0.566 1.00 75.24 H new ATOM 0 HG12 VAL A 31 -1.142 9.062 -1.789 1.00 75.24 H new ATOM 0 HG13 VAL A 31 -1.451 8.478 -0.136 1.00 75.24 H new ATOM 0 HG21 VAL A 31 -0.410 11.000 1.270 1.00 65.23 H new ATOM 0 HG22 VAL A 31 0.024 9.348 1.770 1.00 65.23 H new ATOM 0 HG23 VAL A 31 1.302 10.527 1.388 1.00 65.23 H new ATOM 468 N ALA A 32 2.159 8.704 -2.807 1.00 63.50 N ATOM 469 CA ALA A 32 2.233 8.398 -4.231 1.00 12.50 C ATOM 470 C ALA A 32 2.671 6.955 -4.475 1.00 53.33 C ATOM 471 O ALA A 32 1.941 6.177 -5.090 1.00 0.43 O ATOM 472 CB ALA A 32 3.177 9.364 -4.928 1.00 12.42 C ATOM 0 H ALA A 32 2.851 9.381 -2.487 1.00 63.50 H new ATOM 0 HA ALA A 32 1.233 8.514 -4.649 1.00 12.50 H new ATOM 0 HB1 ALA A 32 3.223 9.125 -5.990 1.00 12.42 H new ATOM 0 HB2 ALA A 32 2.813 10.384 -4.801 1.00 12.42 H new ATOM 0 HB3 ALA A 32 4.173 9.277 -4.493 1.00 12.42 H new ATOM 478 N GLU A 33 3.856 6.598 -3.987 1.00 70.23 N ATOM 479 CA GLU A 33 4.383 5.246 -4.167 1.00 14.12 C ATOM 480 C GLU A 33 3.492 4.195 -3.507 1.00 32.10 C ATOM 481 O GLU A 33 3.391 3.071 -3.994 1.00 50.22 O ATOM 482 CB GLU A 33 5.824 5.124 -3.646 1.00 24.30 C ATOM 483 CG GLU A 33 6.149 6.009 -2.459 1.00 1.32 C ATOM 484 CD GLU A 33 6.686 7.361 -2.871 1.00 74.15 C ATOM 485 OE1 GLU A 33 5.894 8.207 -3.321 1.00 12.11 O ATOM 486 OE2 GLU A 33 7.910 7.577 -2.749 1.00 5.03 O ATOM 0 H GLU A 33 4.469 7.224 -3.465 1.00 70.23 H new ATOM 0 HA GLU A 33 4.390 5.057 -5.240 1.00 14.12 H new ATOM 0 HB2 GLU A 33 6.008 4.086 -3.368 1.00 24.30 H new ATOM 0 HB3 GLU A 33 6.510 5.363 -4.458 1.00 24.30 H new ATOM 0 HG2 GLU A 33 5.251 6.147 -1.857 1.00 1.32 H new ATOM 0 HG3 GLU A 33 6.882 5.508 -1.827 1.00 1.32 H new ATOM 493 N LEU A 34 2.842 4.558 -2.405 1.00 12.15 N ATOM 494 CA LEU A 34 1.896 3.655 -1.754 1.00 63.32 C ATOM 495 C LEU A 34 0.738 3.333 -2.692 1.00 23.12 C ATOM 496 O LEU A 34 0.321 2.181 -2.809 1.00 43.53 O ATOM 497 CB LEU A 34 1.364 4.261 -0.455 1.00 23.15 C ATOM 498 CG LEU A 34 2.377 4.352 0.689 1.00 51.42 C ATOM 499 CD1 LEU A 34 1.745 5.005 1.903 1.00 50.14 C ATOM 500 CD2 LEU A 34 2.914 2.972 1.045 1.00 23.23 C ATOM 0 H LEU A 34 2.951 5.463 -1.947 1.00 12.15 H new ATOM 0 HA LEU A 34 2.424 2.733 -1.511 1.00 63.32 H new ATOM 0 HB2 LEU A 34 0.990 5.263 -0.667 1.00 23.15 H new ATOM 0 HB3 LEU A 34 0.514 3.668 -0.119 1.00 23.15 H new ATOM 0 HG LEU A 34 3.213 4.968 0.358 1.00 51.42 H new ATOM 0 HD11 LEU A 34 2.478 5.063 2.708 1.00 50.14 H new ATOM 0 HD12 LEU A 34 1.411 6.010 1.643 1.00 50.14 H new ATOM 0 HD13 LEU A 34 0.891 4.413 2.231 1.00 50.14 H new ATOM 0 HD21 LEU A 34 3.632 3.060 1.860 1.00 23.23 H new ATOM 0 HD22 LEU A 34 2.090 2.330 1.355 1.00 23.23 H new ATOM 0 HD23 LEU A 34 3.405 2.537 0.174 1.00 23.23 H new ATOM 512 N LYS A 35 0.233 4.357 -3.373 1.00 12.24 N ATOM 513 CA LYS A 35 -0.837 4.171 -4.342 1.00 34.54 C ATOM 514 C LYS A 35 -0.336 3.385 -5.545 1.00 62.42 C ATOM 515 O LYS A 35 -1.073 2.588 -6.119 1.00 12.44 O ATOM 516 CB LYS A 35 -1.411 5.517 -4.781 1.00 43.00 C ATOM 517 CG LYS A 35 -2.229 6.199 -3.700 1.00 3.43 C ATOM 518 CD LYS A 35 -2.758 7.544 -4.157 1.00 53.32 C ATOM 519 CE LYS A 35 -3.645 8.165 -3.092 1.00 75.54 C ATOM 520 NZ LYS A 35 -4.116 9.519 -3.471 1.00 3.21 N ATOM 0 H LYS A 35 0.548 5.322 -3.271 1.00 12.24 H new ATOM 0 HA LYS A 35 -1.634 3.601 -3.865 1.00 34.54 H new ATOM 0 HB2 LYS A 35 -0.593 6.174 -5.078 1.00 43.00 H new ATOM 0 HB3 LYS A 35 -2.036 5.368 -5.661 1.00 43.00 H new ATOM 0 HG2 LYS A 35 -3.064 5.558 -3.417 1.00 3.43 H new ATOM 0 HG3 LYS A 35 -1.614 6.334 -2.810 1.00 3.43 H new ATOM 0 HD2 LYS A 35 -1.925 8.212 -4.377 1.00 53.32 H new ATOM 0 HD3 LYS A 35 -3.323 7.423 -5.081 1.00 53.32 H new ATOM 0 HE2 LYS A 35 -4.505 7.519 -2.917 1.00 75.54 H new ATOM 0 HE3 LYS A 35 -3.095 8.224 -2.153 1.00 75.54 H new ATOM 0 HZ1 LYS A 35 -4.717 9.902 -2.714 1.00 3.21 H new ATOM 0 HZ2 LYS A 35 -3.297 10.144 -3.613 1.00 3.21 H new ATOM 0 HZ3 LYS A 35 -4.664 9.462 -4.353 1.00 3.21 H new ATOM 534 N GLN A 36 0.921 3.605 -5.918 1.00 33.52 N ATOM 535 CA GLN A 36 1.542 2.835 -6.991 1.00 70.40 C ATOM 536 C GLN A 36 1.531 1.349 -6.653 1.00 62.24 C ATOM 537 O GLN A 36 1.132 0.520 -7.471 1.00 51.44 O ATOM 538 CB GLN A 36 2.977 3.309 -7.237 1.00 31.14 C ATOM 539 CG GLN A 36 3.064 4.702 -7.844 1.00 64.35 C ATOM 540 CD GLN A 36 2.494 4.766 -9.252 1.00 42.10 C ATOM 541 OE1 GLN A 36 1.929 5.781 -9.661 1.00 42.30 O ATOM 542 NE2 GLN A 36 2.676 3.701 -10.019 1.00 54.12 N ATOM 0 H GLN A 36 1.528 4.307 -5.495 1.00 33.52 H new ATOM 0 HA GLN A 36 0.965 2.993 -7.902 1.00 70.40 H new ATOM 0 HB2 GLN A 36 3.521 3.299 -6.292 1.00 31.14 H new ATOM 0 HB3 GLN A 36 3.476 2.602 -7.899 1.00 31.14 H new ATOM 0 HG2 GLN A 36 2.528 5.405 -7.207 1.00 64.35 H new ATOM 0 HG3 GLN A 36 4.106 5.021 -7.864 1.00 64.35 H new ATOM 0 HE21 GLN A 36 3.149 2.878 -9.645 1.00 54.12 H new ATOM 0 HE22 GLN A 36 2.344 3.704 -10.983 1.00 54.12 H new ATOM 551 N GLU A 37 1.946 1.026 -5.433 1.00 61.32 N ATOM 552 CA GLU A 37 1.961 -0.351 -4.956 1.00 61.12 C ATOM 553 C GLU A 37 0.564 -0.967 -4.991 1.00 55.44 C ATOM 554 O GLU A 37 0.409 -2.174 -5.182 1.00 20.44 O ATOM 555 CB GLU A 37 2.517 -0.406 -3.532 1.00 20.45 C ATOM 556 CG GLU A 37 4.000 -0.098 -3.440 1.00 24.53 C ATOM 557 CD GLU A 37 4.845 -1.096 -4.202 1.00 45.23 C ATOM 558 OE1 GLU A 37 5.001 -2.239 -3.718 1.00 72.51 O ATOM 559 OE2 GLU A 37 5.352 -0.749 -5.287 1.00 23.41 O ATOM 0 H GLU A 37 2.279 1.707 -4.751 1.00 61.32 H new ATOM 0 HA GLU A 37 2.603 -0.929 -5.620 1.00 61.12 H new ATOM 0 HB2 GLU A 37 1.969 0.303 -2.911 1.00 20.45 H new ATOM 0 HB3 GLU A 37 2.335 -1.398 -3.119 1.00 20.45 H new ATOM 0 HG2 GLU A 37 4.185 0.903 -3.829 1.00 24.53 H new ATOM 0 HG3 GLU A 37 4.303 -0.094 -2.393 1.00 24.53 H new ATOM 566 N LEU A 38 -0.448 -0.137 -4.800 1.00 61.25 N ATOM 567 CA LEU A 38 -1.828 -0.595 -4.831 1.00 25.04 C ATOM 568 C LEU A 38 -2.311 -0.802 -6.265 1.00 42.33 C ATOM 569 O LEU A 38 -2.758 -1.891 -6.627 1.00 13.42 O ATOM 570 CB LEU A 38 -2.734 0.408 -4.116 1.00 25.40 C ATOM 571 CG LEU A 38 -2.535 0.503 -2.602 1.00 22.24 C ATOM 572 CD1 LEU A 38 -3.292 1.690 -2.041 1.00 71.32 C ATOM 573 CD2 LEU A 38 -2.992 -0.777 -1.919 1.00 54.10 C ATOM 0 H LEU A 38 -0.339 0.861 -4.621 1.00 61.25 H new ATOM 0 HA LEU A 38 -1.874 -1.554 -4.314 1.00 25.04 H new ATOM 0 HB2 LEU A 38 -2.571 1.394 -4.550 1.00 25.40 H new ATOM 0 HB3 LEU A 38 -3.772 0.141 -4.314 1.00 25.40 H new ATOM 0 HG LEU A 38 -1.471 0.641 -2.407 1.00 22.24 H new ATOM 0 HD11 LEU A 38 -3.139 1.742 -0.963 1.00 71.32 H new ATOM 0 HD12 LEU A 38 -2.927 2.607 -2.504 1.00 71.32 H new ATOM 0 HD13 LEU A 38 -4.355 1.576 -2.252 1.00 71.32 H new ATOM 0 HD21 LEU A 38 -2.842 -0.689 -0.843 1.00 54.10 H new ATOM 0 HD22 LEU A 38 -4.049 -0.942 -2.126 1.00 54.10 H new ATOM 0 HD23 LEU A 38 -2.412 -1.619 -2.298 1.00 54.10 H new ATOM 585 N LYS A 39 -2.197 0.236 -7.083 1.00 20.41 N ATOM 586 CA LYS A 39 -2.741 0.211 -8.441 1.00 11.45 C ATOM 587 C LYS A 39 -2.048 -0.829 -9.317 1.00 13.13 C ATOM 588 O LYS A 39 -2.657 -1.382 -10.232 1.00 60.01 O ATOM 589 CB LYS A 39 -2.648 1.601 -9.082 1.00 11.54 C ATOM 590 CG LYS A 39 -1.232 2.142 -9.213 1.00 40.53 C ATOM 591 CD LYS A 39 -1.233 3.629 -9.534 1.00 65.34 C ATOM 592 CE LYS A 39 -1.871 3.923 -10.884 1.00 64.51 C ATOM 593 NZ LYS A 39 -2.053 5.382 -11.094 1.00 43.21 N ATOM 0 H LYS A 39 -1.732 1.109 -6.832 1.00 20.41 H new ATOM 0 HA LYS A 39 -3.790 -0.075 -8.365 1.00 11.45 H new ATOM 0 HB2 LYS A 39 -3.101 1.561 -10.072 1.00 11.54 H new ATOM 0 HB3 LYS A 39 -3.237 2.301 -8.489 1.00 11.54 H new ATOM 0 HG2 LYS A 39 -0.688 1.969 -8.285 1.00 40.53 H new ATOM 0 HG3 LYS A 39 -0.705 1.599 -9.998 1.00 40.53 H new ATOM 0 HD2 LYS A 39 -1.772 4.167 -8.754 1.00 65.34 H new ATOM 0 HD3 LYS A 39 -0.209 4.001 -9.529 1.00 65.34 H new ATOM 0 HE2 LYS A 39 -1.247 3.515 -11.679 1.00 64.51 H new ATOM 0 HE3 LYS A 39 -2.837 3.422 -10.948 1.00 64.51 H new ATOM 0 HZ1 LYS A 39 -2.490 5.547 -12.023 1.00 43.21 H new ATOM 0 HZ2 LYS A 39 -2.669 5.766 -10.349 1.00 43.21 H new ATOM 0 HZ3 LYS A 39 -1.128 5.856 -11.057 1.00 43.21 H new ATOM 607 N LEU A 40 -0.784 -1.112 -9.023 1.00 41.10 N ATOM 608 CA LEU A 40 -0.030 -2.104 -9.784 1.00 43.42 C ATOM 609 C LEU A 40 -0.429 -3.522 -9.384 1.00 22.00 C ATOM 610 O LEU A 40 -0.053 -4.491 -10.038 1.00 74.41 O ATOM 611 CB LEU A 40 1.476 -1.907 -9.587 1.00 41.45 C ATOM 612 CG LEU A 40 2.045 -0.612 -10.170 1.00 75.32 C ATOM 613 CD1 LEU A 40 3.541 -0.524 -9.912 1.00 62.34 C ATOM 614 CD2 LEU A 40 1.757 -0.520 -11.661 1.00 21.33 C ATOM 0 H LEU A 40 -0.261 -0.671 -8.267 1.00 41.10 H new ATOM 0 HA LEU A 40 -0.268 -1.964 -10.839 1.00 43.42 H new ATOM 0 HB2 LEU A 40 1.693 -1.932 -8.519 1.00 41.45 H new ATOM 0 HB3 LEU A 40 1.999 -2.750 -10.038 1.00 41.45 H new ATOM 0 HG LEU A 40 1.558 0.228 -9.675 1.00 75.32 H new ATOM 0 HD11 LEU A 40 3.929 0.403 -10.333 1.00 62.34 H new ATOM 0 HD12 LEU A 40 3.727 -0.540 -8.838 1.00 62.34 H new ATOM 0 HD13 LEU A 40 4.041 -1.372 -10.379 1.00 62.34 H new ATOM 0 HD21 LEU A 40 2.170 0.408 -12.055 1.00 21.33 H new ATOM 0 HD22 LEU A 40 2.214 -1.367 -12.173 1.00 21.33 H new ATOM 0 HD23 LEU A 40 0.680 -0.536 -11.825 1.00 21.33 H new ATOM 626 N ARG A 41 -1.194 -3.636 -8.306 1.00 43.31 N ATOM 627 CA ARG A 41 -1.658 -4.931 -7.828 1.00 40.44 C ATOM 628 C ARG A 41 -3.181 -5.019 -7.890 1.00 51.33 C ATOM 629 O ARG A 41 -3.782 -5.915 -7.295 1.00 11.14 O ATOM 630 CB ARG A 41 -1.176 -5.173 -6.397 1.00 54.45 C ATOM 631 CG ARG A 41 0.330 -5.351 -6.282 1.00 73.55 C ATOM 632 CD ARG A 41 0.763 -5.474 -4.831 1.00 12.40 C ATOM 633 NE ARG A 41 2.203 -5.709 -4.698 1.00 13.43 N ATOM 634 CZ ARG A 41 3.078 -4.774 -4.331 1.00 21.53 C ATOM 635 NH1 ARG A 41 2.685 -3.529 -4.136 1.00 31.24 N ATOM 636 NH2 ARG A 41 4.354 -5.081 -4.162 1.00 34.30 N ATOM 0 H ARG A 41 -1.507 -2.844 -7.745 1.00 43.31 H new ATOM 0 HA ARG A 41 -1.242 -5.702 -8.477 1.00 40.44 H new ATOM 0 HB2 ARG A 41 -1.483 -4.334 -5.773 1.00 54.45 H new ATOM 0 HB3 ARG A 41 -1.669 -6.061 -6.002 1.00 54.45 H new ATOM 0 HG2 ARG A 41 0.636 -6.241 -6.832 1.00 73.55 H new ATOM 0 HG3 ARG A 41 0.835 -4.502 -6.744 1.00 73.55 H new ATOM 0 HD2 ARG A 41 0.495 -4.563 -4.296 1.00 12.40 H new ATOM 0 HD3 ARG A 41 0.219 -6.292 -4.360 1.00 12.40 H new ATOM 0 HE ARG A 41 2.557 -6.644 -4.898 1.00 13.43 H new ATOM 0 HH11 ARG A 41 1.705 -3.277 -4.266 1.00 31.24 H new ATOM 0 HH12 ARG A 41 3.361 -2.819 -3.855 1.00 31.24 H new ATOM 0 HH21 ARG A 41 4.673 -6.038 -4.313 1.00 34.30 H new ATOM 0 HH22 ARG A 41 5.019 -4.360 -3.881 1.00 34.30 H new ATOM 650 N SER A 42 -3.789 -4.082 -8.621 1.00 1.32 N ATOM 651 CA SER A 42 -5.245 -4.036 -8.795 1.00 13.53 C ATOM 652 C SER A 42 -5.956 -3.775 -7.464 1.00 2.11 C ATOM 653 O SER A 42 -7.024 -4.327 -7.193 1.00 72.41 O ATOM 654 CB SER A 42 -5.747 -5.339 -9.425 1.00 14.41 C ATOM 655 OG SER A 42 -5.112 -5.583 -10.673 1.00 11.33 O ATOM 0 H SER A 42 -3.290 -3.337 -9.107 1.00 1.32 H new ATOM 0 HA SER A 42 -5.478 -3.209 -9.465 1.00 13.53 H new ATOM 0 HB2 SER A 42 -5.556 -6.171 -8.748 1.00 14.41 H new ATOM 0 HB3 SER A 42 -6.826 -5.285 -9.567 1.00 14.41 H new ATOM 0 HG SER A 42 -5.449 -6.421 -11.053 1.00 11.33 H new ATOM 661 N LEU A 43 -5.354 -2.926 -6.648 1.00 41.44 N ATOM 662 CA LEU A 43 -5.927 -2.536 -5.368 1.00 3.21 C ATOM 663 C LEU A 43 -6.445 -1.103 -5.439 1.00 24.02 C ATOM 664 O LEU A 43 -5.928 -0.293 -6.212 1.00 51.35 O ATOM 665 CB LEU A 43 -4.866 -2.655 -4.272 1.00 14.22 C ATOM 666 CG LEU A 43 -4.488 -4.081 -3.882 1.00 42.22 C ATOM 667 CD1 LEU A 43 -3.123 -4.106 -3.215 1.00 73.12 C ATOM 668 CD2 LEU A 43 -5.531 -4.661 -2.946 1.00 2.04 C ATOM 0 H LEU A 43 -4.456 -2.488 -6.852 1.00 41.44 H new ATOM 0 HA LEU A 43 -6.761 -3.198 -5.134 1.00 3.21 H new ATOM 0 HB2 LEU A 43 -3.966 -2.136 -4.602 1.00 14.22 H new ATOM 0 HB3 LEU A 43 -5.225 -2.136 -3.383 1.00 14.22 H new ATOM 0 HG LEU A 43 -4.446 -4.687 -4.787 1.00 42.22 H new ATOM 0 HD11 LEU A 43 -2.869 -5.131 -2.943 1.00 73.12 H new ATOM 0 HD12 LEU A 43 -2.374 -3.717 -3.905 1.00 73.12 H new ATOM 0 HD13 LEU A 43 -3.145 -3.488 -2.318 1.00 73.12 H new ATOM 0 HD21 LEU A 43 -5.251 -5.679 -2.675 1.00 2.04 H new ATOM 0 HD22 LEU A 43 -5.593 -4.049 -2.046 1.00 2.04 H new ATOM 0 HD23 LEU A 43 -6.501 -4.672 -3.444 1.00 2.04 H new ATOM 680 N PRO A 44 -7.490 -0.778 -4.661 1.00 1.23 N ATOM 681 CA PRO A 44 -8.012 0.589 -4.566 1.00 3.43 C ATOM 682 C PRO A 44 -6.993 1.537 -3.936 1.00 51.53 C ATOM 683 O PRO A 44 -6.461 1.265 -2.860 1.00 23.43 O ATOM 684 CB PRO A 44 -9.250 0.451 -3.667 1.00 2.35 C ATOM 685 CG PRO A 44 -9.571 -1.004 -3.664 1.00 72.32 C ATOM 686 CD PRO A 44 -8.259 -1.713 -3.830 1.00 10.25 C ATOM 0 HA PRO A 44 -8.240 1.010 -5.545 1.00 3.43 H new ATOM 0 HB2 PRO A 44 -9.046 0.811 -2.659 1.00 2.35 H new ATOM 0 HB3 PRO A 44 -10.084 1.037 -4.053 1.00 2.35 H new ATOM 0 HG2 PRO A 44 -10.058 -1.295 -2.733 1.00 72.32 H new ATOM 0 HG3 PRO A 44 -10.256 -1.255 -4.474 1.00 72.32 H new ATOM 0 HD2 PRO A 44 -7.774 -1.896 -2.871 1.00 10.25 H new ATOM 0 HD3 PRO A 44 -8.380 -2.681 -4.316 1.00 10.25 H new ATOM 694 N VAL A 45 -6.738 2.655 -4.603 1.00 64.23 N ATOM 695 CA VAL A 45 -5.699 3.590 -4.177 1.00 15.22 C ATOM 696 C VAL A 45 -6.267 4.696 -3.293 1.00 43.11 C ATOM 697 O VAL A 45 -5.573 5.653 -2.952 1.00 22.11 O ATOM 698 CB VAL A 45 -4.985 4.228 -5.387 1.00 53.24 C ATOM 699 CG1 VAL A 45 -4.329 3.159 -6.245 1.00 64.01 C ATOM 700 CG2 VAL A 45 -5.952 5.062 -6.216 1.00 31.24 C ATOM 0 H VAL A 45 -7.238 2.939 -5.445 1.00 64.23 H new ATOM 0 HA VAL A 45 -4.978 3.011 -3.600 1.00 15.22 H new ATOM 0 HB VAL A 45 -4.208 4.892 -5.008 1.00 53.24 H new ATOM 0 HG11 VAL A 45 -3.831 3.628 -7.093 1.00 64.01 H new ATOM 0 HG12 VAL A 45 -3.596 2.614 -5.650 1.00 64.01 H new ATOM 0 HG13 VAL A 45 -5.089 2.467 -6.608 1.00 64.01 H new ATOM 0 HG21 VAL A 45 -5.422 5.500 -7.062 1.00 31.24 H new ATOM 0 HG22 VAL A 45 -6.759 4.427 -6.582 1.00 31.24 H new ATOM 0 HG23 VAL A 45 -6.369 5.857 -5.598 1.00 31.24 H new ATOM 710 N SER A 46 -7.525 4.562 -2.923 1.00 74.43 N ATOM 711 CA SER A 46 -8.182 5.558 -2.092 1.00 42.43 C ATOM 712 C SER A 46 -7.897 5.299 -0.611 1.00 63.24 C ATOM 713 O SER A 46 -7.871 4.151 -0.167 1.00 51.44 O ATOM 714 CB SER A 46 -9.685 5.542 -2.363 1.00 33.12 C ATOM 715 OG SER A 46 -9.951 5.731 -3.746 1.00 22.52 O ATOM 0 H SER A 46 -8.116 3.773 -3.184 1.00 74.43 H new ATOM 0 HA SER A 46 -7.788 6.543 -2.341 1.00 42.43 H new ATOM 0 HB2 SER A 46 -10.108 4.593 -2.033 1.00 33.12 H new ATOM 0 HB3 SER A 46 -10.172 6.327 -1.784 1.00 33.12 H new ATOM 0 HG SER A 46 -10.919 5.716 -3.898 1.00 22.52 H new ATOM 721 N GLY A 47 -7.677 6.371 0.142 1.00 52.25 N ATOM 722 CA GLY A 47 -7.389 6.241 1.557 1.00 43.41 C ATOM 723 C GLY A 47 -6.260 7.153 2.000 1.00 41.44 C ATOM 724 O GLY A 47 -5.636 7.830 1.175 1.00 24.11 O ATOM 0 H GLY A 47 -7.693 7.330 -0.204 1.00 52.25 H new ATOM 0 HA2 GLY A 47 -8.286 6.472 2.131 1.00 43.41 H new ATOM 0 HA3 GLY A 47 -7.126 5.207 1.779 1.00 43.41 H new ATOM 728 N THR A 48 -6.014 7.186 3.302 1.00 13.22 N ATOM 729 CA THR A 48 -4.939 7.990 3.869 1.00 54.15 C ATOM 730 C THR A 48 -3.635 7.192 3.952 1.00 45.15 C ATOM 731 O THR A 48 -3.580 6.042 3.513 1.00 33.32 O ATOM 732 CB THR A 48 -5.321 8.504 5.270 1.00 71.23 C ATOM 733 OG1 THR A 48 -5.735 7.411 6.099 1.00 13.11 O ATOM 734 CG2 THR A 48 -6.440 9.532 5.186 1.00 61.31 C ATOM 0 H THR A 48 -6.550 6.660 3.992 1.00 13.22 H new ATOM 0 HA THR A 48 -4.785 8.842 3.207 1.00 54.15 H new ATOM 0 HB THR A 48 -4.443 8.980 5.707 1.00 71.23 H new ATOM 0 HG1 THR A 48 -6.681 7.215 5.934 1.00 13.11 H new ATOM 0 HG21 THR A 48 -6.691 9.879 6.188 1.00 61.31 H new ATOM 0 HG22 THR A 48 -6.113 10.377 4.581 1.00 61.31 H new ATOM 0 HG23 THR A 48 -7.319 9.077 4.729 1.00 61.31 H new ATOM 742 N LYS A 49 -2.599 7.800 4.533 1.00 43.30 N ATOM 743 CA LYS A 49 -1.267 7.196 4.601 1.00 13.35 C ATOM 744 C LYS A 49 -1.311 5.788 5.196 1.00 52.21 C ATOM 745 O LYS A 49 -0.958 4.815 4.528 1.00 23.33 O ATOM 746 CB LYS A 49 -0.338 8.087 5.434 1.00 70.32 C ATOM 747 CG LYS A 49 1.051 7.508 5.656 1.00 51.30 C ATOM 748 CD LYS A 49 1.903 7.578 4.402 1.00 72.43 C ATOM 749 CE LYS A 49 3.297 7.007 4.636 1.00 35.45 C ATOM 750 NZ LYS A 49 3.992 7.669 5.775 1.00 41.54 N ATOM 0 H LYS A 49 -2.659 8.721 4.968 1.00 43.30 H new ATOM 0 HA LYS A 49 -0.885 7.112 3.584 1.00 13.35 H new ATOM 0 HB2 LYS A 49 -0.241 9.054 4.940 1.00 70.32 H new ATOM 0 HB3 LYS A 49 -0.802 8.270 6.403 1.00 70.32 H new ATOM 0 HG2 LYS A 49 1.546 8.051 6.461 1.00 51.30 H new ATOM 0 HG3 LYS A 49 0.964 6.470 5.978 1.00 51.30 H new ATOM 0 HD2 LYS A 49 1.414 7.027 3.598 1.00 72.43 H new ATOM 0 HD3 LYS A 49 1.984 8.614 4.074 1.00 72.43 H new ATOM 0 HE2 LYS A 49 3.222 5.937 4.831 1.00 35.45 H new ATOM 0 HE3 LYS A 49 3.893 7.125 3.731 1.00 35.45 H new ATOM 0 HZ1 LYS A 49 5.021 7.599 5.642 1.00 41.54 H new ATOM 0 HZ2 LYS A 49 3.716 8.671 5.815 1.00 41.54 H new ATOM 0 HZ3 LYS A 49 3.725 7.200 6.664 1.00 41.54 H new ATOM 764 N THR A 50 -1.760 5.684 6.442 1.00 51.34 N ATOM 765 CA THR A 50 -1.801 4.404 7.140 1.00 11.03 C ATOM 766 C THR A 50 -2.695 3.394 6.416 1.00 42.53 C ATOM 767 O THR A 50 -2.371 2.209 6.354 1.00 20.01 O ATOM 768 CB THR A 50 -2.299 4.575 8.588 1.00 55.53 C ATOM 769 OG1 THR A 50 -1.569 5.624 9.239 1.00 11.12 O ATOM 770 CG2 THR A 50 -2.135 3.282 9.380 1.00 53.35 C ATOM 0 H THR A 50 -2.102 6.473 6.991 1.00 51.34 H new ATOM 0 HA THR A 50 -0.780 4.022 7.154 1.00 11.03 H new ATOM 0 HB THR A 50 -3.358 4.831 8.550 1.00 55.53 H new ATOM 0 HG1 THR A 50 -1.893 5.727 10.158 1.00 11.12 H new ATOM 0 HG21 THR A 50 -2.494 3.431 10.398 1.00 53.35 H new ATOM 0 HG22 THR A 50 -2.711 2.488 8.904 1.00 53.35 H new ATOM 0 HG23 THR A 50 -1.082 3.001 9.404 1.00 53.35 H new ATOM 778 N GLU A 51 -3.801 3.873 5.850 1.00 0.43 N ATOM 779 CA GLU A 51 -4.760 2.997 5.183 1.00 45.21 C ATOM 780 C GLU A 51 -4.142 2.329 3.958 1.00 63.32 C ATOM 781 O GLU A 51 -4.339 1.137 3.729 1.00 15.32 O ATOM 782 CB GLU A 51 -6.007 3.781 4.780 1.00 63.33 C ATOM 783 CG GLU A 51 -6.789 4.322 5.963 1.00 64.35 C ATOM 784 CD GLU A 51 -8.019 5.091 5.540 1.00 31.15 C ATOM 785 OE1 GLU A 51 -7.872 6.245 5.083 1.00 44.30 O ATOM 786 OE2 GLU A 51 -9.135 4.550 5.659 1.00 40.13 O ATOM 0 H GLU A 51 -4.054 4.861 5.840 1.00 0.43 H new ATOM 0 HA GLU A 51 -5.044 2.216 5.888 1.00 45.21 H new ATOM 0 HB2 GLU A 51 -5.713 4.612 4.138 1.00 63.33 H new ATOM 0 HB3 GLU A 51 -6.657 3.136 4.189 1.00 63.33 H new ATOM 0 HG2 GLU A 51 -7.086 3.495 6.608 1.00 64.35 H new ATOM 0 HG3 GLU A 51 -6.144 4.972 6.555 1.00 64.35 H new ATOM 793 N LEU A 52 -3.391 3.098 3.179 1.00 54.12 N ATOM 794 CA LEU A 52 -2.715 2.563 2.000 1.00 75.53 C ATOM 795 C LEU A 52 -1.706 1.494 2.414 1.00 62.44 C ATOM 796 O LEU A 52 -1.628 0.422 1.809 1.00 61.12 O ATOM 797 CB LEU A 52 -2.003 3.682 1.235 1.00 54.32 C ATOM 798 CG LEU A 52 -2.879 4.874 0.839 1.00 63.23 C ATOM 799 CD1 LEU A 52 -2.053 5.908 0.089 1.00 74.03 C ATOM 800 CD2 LEU A 52 -4.063 4.422 -0.003 1.00 14.15 C ATOM 0 H LEU A 52 -3.234 4.093 3.341 1.00 54.12 H new ATOM 0 HA LEU A 52 -3.463 2.115 1.347 1.00 75.53 H new ATOM 0 HB2 LEU A 52 -1.178 4.048 1.846 1.00 54.32 H new ATOM 0 HB3 LEU A 52 -1.566 3.259 0.330 1.00 54.32 H new ATOM 0 HG LEU A 52 -3.268 5.331 1.749 1.00 63.23 H new ATOM 0 HD11 LEU A 52 -2.688 6.750 -0.187 1.00 74.03 H new ATOM 0 HD12 LEU A 52 -1.242 6.259 0.727 1.00 74.03 H new ATOM 0 HD13 LEU A 52 -1.637 5.457 -0.812 1.00 74.03 H new ATOM 0 HD21 LEU A 52 -4.670 5.287 -0.271 1.00 14.15 H new ATOM 0 HD22 LEU A 52 -3.701 3.937 -0.910 1.00 14.15 H new ATOM 0 HD23 LEU A 52 -4.668 3.718 0.568 1.00 14.15 H new ATOM 812 N ILE A 53 -0.952 1.797 3.466 1.00 3.43 N ATOM 813 CA ILE A 53 0.029 0.869 4.016 1.00 41.35 C ATOM 814 C ILE A 53 -0.647 -0.416 4.484 1.00 72.13 C ATOM 815 O ILE A 53 -0.218 -1.521 4.146 1.00 31.41 O ATOM 816 CB ILE A 53 0.769 1.495 5.219 1.00 65.05 C ATOM 817 CG1 ILE A 53 1.437 2.815 4.815 1.00 41.21 C ATOM 818 CG2 ILE A 53 1.804 0.526 5.779 1.00 22.02 C ATOM 819 CD1 ILE A 53 2.096 3.541 5.970 1.00 21.10 C ATOM 0 H ILE A 53 -1.003 2.688 3.959 1.00 3.43 H new ATOM 0 HA ILE A 53 0.742 0.646 3.223 1.00 41.35 H new ATOM 0 HB ILE A 53 0.035 1.703 5.998 1.00 65.05 H new ATOM 0 HG12 ILE A 53 2.186 2.614 4.049 1.00 41.21 H new ATOM 0 HG13 ILE A 53 0.689 3.468 4.366 1.00 41.21 H new ATOM 0 HG21 ILE A 53 2.313 0.987 6.625 1.00 22.02 H new ATOM 0 HG22 ILE A 53 1.307 -0.387 6.108 1.00 22.02 H new ATOM 0 HG23 ILE A 53 2.532 0.284 5.005 1.00 22.02 H new ATOM 0 HD11 ILE A 53 2.547 4.465 5.609 1.00 21.10 H new ATOM 0 HD12 ILE A 53 1.348 3.774 6.728 1.00 21.10 H new ATOM 0 HD13 ILE A 53 2.868 2.907 6.406 1.00 21.10 H new ATOM 831 N GLU A 54 -1.708 -0.254 5.255 1.00 53.13 N ATOM 832 CA GLU A 54 -2.391 -1.368 5.869 1.00 12.13 C ATOM 833 C GLU A 54 -3.043 -2.270 4.822 1.00 75.42 C ATOM 834 O GLU A 54 -2.998 -3.495 4.940 1.00 43.32 O ATOM 835 CB GLU A 54 -3.429 -0.834 6.843 1.00 41.43 C ATOM 836 CG GLU A 54 -3.893 -1.861 7.844 1.00 52.24 C ATOM 837 CD GLU A 54 -2.757 -2.414 8.683 1.00 72.51 C ATOM 838 OE1 GLU A 54 -2.404 -1.784 9.699 1.00 60.33 O ATOM 839 OE2 GLU A 54 -2.209 -3.481 8.332 1.00 43.42 O ATOM 0 H GLU A 54 -2.117 0.655 5.470 1.00 53.13 H new ATOM 0 HA GLU A 54 -1.664 -1.977 6.406 1.00 12.13 H new ATOM 0 HB2 GLU A 54 -3.011 0.020 7.376 1.00 41.43 H new ATOM 0 HB3 GLU A 54 -4.289 -0.469 6.282 1.00 41.43 H new ATOM 0 HG2 GLU A 54 -4.639 -1.412 8.500 1.00 52.24 H new ATOM 0 HG3 GLU A 54 -4.383 -2.680 7.318 1.00 52.24 H new ATOM 846 N ARG A 55 -3.631 -1.669 3.790 1.00 52.22 N ATOM 847 CA ARG A 55 -4.258 -2.443 2.725 1.00 42.22 C ATOM 848 C ARG A 55 -3.220 -3.319 2.031 1.00 52.32 C ATOM 849 O ARG A 55 -3.484 -4.480 1.717 1.00 60.45 O ATOM 850 CB ARG A 55 -4.943 -1.536 1.699 1.00 0.12 C ATOM 851 CG ARG A 55 -5.802 -2.314 0.719 1.00 2.41 C ATOM 852 CD ARG A 55 -6.310 -1.446 -0.417 1.00 34.30 C ATOM 853 NE ARG A 55 -7.119 -0.320 0.051 1.00 50.13 N ATOM 854 CZ ARG A 55 -8.449 -0.290 0.018 1.00 21.14 C ATOM 855 NH1 ARG A 55 -9.140 -1.389 -0.274 1.00 52.25 N ATOM 856 NH2 ARG A 55 -9.088 0.834 0.333 1.00 43.12 N ATOM 0 H ARG A 55 -3.686 -0.658 3.670 1.00 52.22 H new ATOM 0 HA ARG A 55 -5.021 -3.075 3.179 1.00 42.22 H new ATOM 0 HB2 ARG A 55 -5.562 -0.806 2.220 1.00 0.12 H new ATOM 0 HB3 ARG A 55 -4.185 -0.977 1.149 1.00 0.12 H new ATOM 0 HG2 ARG A 55 -5.223 -3.142 0.310 1.00 2.41 H new ATOM 0 HG3 ARG A 55 -6.650 -2.749 1.248 1.00 2.41 H new ATOM 0 HD2 ARG A 55 -5.461 -1.067 -0.986 1.00 34.30 H new ATOM 0 HD3 ARG A 55 -6.903 -2.056 -1.098 1.00 34.30 H new ATOM 0 HE ARG A 55 -6.632 0.494 0.427 1.00 50.13 H new ATOM 0 HH11 ARG A 55 -8.650 -2.261 -0.474 1.00 52.25 H new ATOM 0 HH12 ARG A 55 -10.159 -1.359 -0.298 1.00 52.25 H new ATOM 0 HH21 ARG A 55 -8.558 1.665 0.597 1.00 43.12 H new ATOM 0 HH22 ARG A 55 -10.107 0.865 0.310 1.00 43.12 H new ATOM 870 N LEU A 56 -2.034 -2.755 1.806 1.00 2.30 N ATOM 871 CA LEU A 56 -0.922 -3.511 1.235 1.00 24.14 C ATOM 872 C LEU A 56 -0.577 -4.699 2.122 1.00 63.30 C ATOM 873 O LEU A 56 -0.426 -5.824 1.642 1.00 71.21 O ATOM 874 CB LEU A 56 0.309 -2.615 1.067 1.00 3.53 C ATOM 875 CG LEU A 56 0.223 -1.591 -0.063 1.00 74.24 C ATOM 876 CD1 LEU A 56 1.415 -0.649 -0.013 1.00 10.03 C ATOM 877 CD2 LEU A 56 0.160 -2.296 -1.410 1.00 3.12 C ATOM 0 H LEU A 56 -1.819 -1.779 2.010 1.00 2.30 H new ATOM 0 HA LEU A 56 -1.227 -3.876 0.255 1.00 24.14 H new ATOM 0 HB2 LEU A 56 0.482 -2.084 2.003 1.00 3.53 H new ATOM 0 HB3 LEU A 56 1.179 -3.249 0.895 1.00 3.53 H new ATOM 0 HG LEU A 56 -0.687 -1.005 0.065 1.00 74.24 H new ATOM 0 HD11 LEU A 56 1.341 0.075 -0.824 1.00 10.03 H new ATOM 0 HD12 LEU A 56 1.424 -0.124 0.942 1.00 10.03 H new ATOM 0 HD13 LEU A 56 2.336 -1.222 -0.121 1.00 10.03 H new ATOM 0 HD21 LEU A 56 0.099 -1.554 -2.206 1.00 3.12 H new ATOM 0 HD22 LEU A 56 1.056 -2.902 -1.546 1.00 3.12 H new ATOM 0 HD23 LEU A 56 -0.720 -2.938 -1.444 1.00 3.12 H new ATOM 889 N ARG A 57 -0.473 -4.438 3.418 1.00 24.34 N ATOM 890 CA ARG A 57 -0.155 -5.470 4.396 1.00 24.33 C ATOM 891 C ARG A 57 -1.202 -6.578 4.395 1.00 33.12 C ATOM 892 O ARG A 57 -0.861 -7.755 4.417 1.00 31.32 O ATOM 893 CB ARG A 57 -0.035 -4.844 5.785 1.00 62.12 C ATOM 894 CG ARG A 57 1.234 -4.031 5.961 1.00 74.42 C ATOM 895 CD ARG A 57 1.025 -2.828 6.868 1.00 54.32 C ATOM 896 NE ARG A 57 0.477 -3.189 8.171 1.00 34.53 N ATOM 897 CZ ARG A 57 1.157 -3.099 9.311 1.00 65.12 C ATOM 898 NH1 ARG A 57 2.439 -2.746 9.297 1.00 61.12 N ATOM 899 NH2 ARG A 57 0.562 -3.371 10.463 1.00 42.04 N ATOM 0 H ARG A 57 -0.606 -3.510 3.820 1.00 24.34 H new ATOM 0 HA ARG A 57 0.799 -5.921 4.123 1.00 24.33 H new ATOM 0 HB2 ARG A 57 -0.898 -4.203 5.965 1.00 62.12 H new ATOM 0 HB3 ARG A 57 -0.062 -5.633 6.537 1.00 62.12 H new ATOM 0 HG2 ARG A 57 2.016 -4.666 6.378 1.00 74.42 H new ATOM 0 HG3 ARG A 57 1.584 -3.692 4.986 1.00 74.42 H new ATOM 0 HD2 ARG A 57 1.977 -2.316 7.009 1.00 54.32 H new ATOM 0 HD3 ARG A 57 0.353 -2.123 6.379 1.00 54.32 H new ATOM 0 HE ARG A 57 -0.483 -3.530 8.210 1.00 34.53 H new ATOM 0 HH11 ARG A 57 2.903 -2.544 8.411 1.00 61.12 H new ATOM 0 HH12 ARG A 57 2.959 -2.678 10.172 1.00 61.12 H new ATOM 0 HH21 ARG A 57 -0.419 -3.650 10.477 1.00 42.04 H new ATOM 0 HH22 ARG A 57 1.085 -3.301 11.336 1.00 42.04 H new ATOM 913 N ALA A 58 -2.472 -6.195 4.356 1.00 73.15 N ATOM 914 CA ALA A 58 -3.563 -7.165 4.337 1.00 31.13 C ATOM 915 C ALA A 58 -3.566 -7.969 3.039 1.00 24.23 C ATOM 916 O ALA A 58 -3.931 -9.146 3.021 1.00 35.10 O ATOM 917 CB ALA A 58 -4.899 -6.466 4.530 1.00 24.12 C ATOM 0 H ALA A 58 -2.773 -5.221 4.337 1.00 73.15 H new ATOM 0 HA ALA A 58 -3.408 -7.860 5.162 1.00 31.13 H new ATOM 0 HB1 ALA A 58 -5.701 -7.204 4.513 1.00 24.12 H new ATOM 0 HB2 ALA A 58 -4.903 -5.947 5.489 1.00 24.12 H new ATOM 0 HB3 ALA A 58 -5.052 -5.745 3.727 1.00 24.12 H new ATOM 923 N TYR A 59 -3.161 -7.325 1.952 1.00 3.24 N ATOM 924 CA TYR A 59 -3.074 -7.980 0.654 1.00 4.45 C ATOM 925 C TYR A 59 -1.918 -8.974 0.633 1.00 61.05 C ATOM 926 O TYR A 59 -2.057 -10.093 0.144 1.00 12.30 O ATOM 927 CB TYR A 59 -2.898 -6.933 -0.453 1.00 53.24 C ATOM 928 CG TYR A 59 -2.777 -7.521 -1.842 1.00 32.00 C ATOM 929 CD1 TYR A 59 -3.893 -8.000 -2.517 1.00 55.50 C ATOM 930 CD2 TYR A 59 -1.545 -7.593 -2.478 1.00 53.44 C ATOM 931 CE1 TYR A 59 -3.784 -8.536 -3.787 1.00 5.41 C ATOM 932 CE2 TYR A 59 -1.428 -8.126 -3.747 1.00 52.11 C ATOM 933 CZ TYR A 59 -2.549 -8.595 -4.398 1.00 34.35 C ATOM 934 OH TYR A 59 -2.430 -9.131 -5.662 1.00 73.23 O ATOM 0 H TYR A 59 -2.886 -6.343 1.945 1.00 3.24 H new ATOM 0 HA TYR A 59 -4.000 -8.527 0.477 1.00 4.45 H new ATOM 0 HB2 TYR A 59 -3.747 -6.250 -0.431 1.00 53.24 H new ATOM 0 HB3 TYR A 59 -2.007 -6.341 -0.241 1.00 53.24 H new ATOM 0 HD1 TYR A 59 -4.862 -7.953 -2.042 1.00 55.50 H new ATOM 0 HD2 TYR A 59 -0.664 -7.226 -1.972 1.00 53.44 H new ATOM 0 HE1 TYR A 59 -4.661 -8.906 -4.297 1.00 5.41 H new ATOM 0 HE2 TYR A 59 -0.462 -8.175 -4.227 1.00 52.11 H new ATOM 0 HH TYR A 59 -1.493 -9.095 -5.946 1.00 73.23 H new ATOM 944 N GLN A 60 -0.782 -8.560 1.177 1.00 11.40 N ATOM 945 CA GLN A 60 0.406 -9.401 1.221 1.00 11.53 C ATOM 946 C GLN A 60 0.188 -10.565 2.190 1.00 53.45 C ATOM 947 O GLN A 60 0.632 -11.691 1.946 1.00 43.34 O ATOM 948 CB GLN A 60 1.613 -8.549 1.646 1.00 61.12 C ATOM 949 CG GLN A 60 2.967 -9.101 1.218 1.00 32.11 C ATOM 950 CD GLN A 60 3.438 -10.278 2.048 1.00 42.41 C ATOM 951 OE1 GLN A 60 3.128 -10.391 3.235 1.00 43.22 O ATOM 952 NE2 GLN A 60 4.191 -11.168 1.424 1.00 33.05 N ATOM 0 H GLN A 60 -0.658 -7.639 1.597 1.00 11.40 H new ATOM 0 HA GLN A 60 0.601 -9.818 0.233 1.00 11.53 H new ATOM 0 HB2 GLN A 60 1.497 -7.548 1.231 1.00 61.12 H new ATOM 0 HB3 GLN A 60 1.604 -8.448 2.731 1.00 61.12 H new ATOM 0 HG2 GLN A 60 2.911 -9.405 0.173 1.00 32.11 H new ATOM 0 HG3 GLN A 60 3.709 -8.305 1.279 1.00 32.11 H new ATOM 0 HE21 GLN A 60 4.425 -11.038 0.440 1.00 33.05 H new ATOM 0 HE22 GLN A 60 4.538 -11.985 1.927 1.00 33.05 H new ATOM 961 N ASP A 61 -0.530 -10.281 3.272 1.00 13.32 N ATOM 962 CA ASP A 61 -0.798 -11.260 4.324 1.00 10.11 C ATOM 963 C ASP A 61 -1.625 -12.431 3.794 1.00 23.32 C ATOM 964 O ASP A 61 -1.327 -13.588 4.076 1.00 13.01 O ATOM 965 CB ASP A 61 -1.542 -10.580 5.478 1.00 70.43 C ATOM 966 CG ASP A 61 -1.573 -11.414 6.745 1.00 43.32 C ATOM 967 OD1 ASP A 61 -2.483 -12.255 6.891 1.00 11.43 O ATOM 968 OD2 ASP A 61 -0.707 -11.197 7.621 1.00 43.00 O ATOM 0 H ASP A 61 -0.944 -9.365 3.446 1.00 13.32 H new ATOM 0 HA ASP A 61 0.155 -11.653 4.678 1.00 10.11 H new ATOM 0 HB2 ASP A 61 -1.068 -9.622 5.693 1.00 70.43 H new ATOM 0 HB3 ASP A 61 -2.564 -10.367 5.166 1.00 70.43 H new ATOM 973 N GLN A 62 -2.644 -12.121 2.996 1.00 60.34 N ATOM 974 CA GLN A 62 -3.560 -13.144 2.490 1.00 55.22 C ATOM 975 C GLN A 62 -2.914 -13.982 1.386 1.00 35.01 C ATOM 976 O GLN A 62 -3.432 -15.035 1.015 1.00 12.41 O ATOM 977 CB GLN A 62 -4.851 -12.502 1.973 1.00 31.22 C ATOM 978 CG GLN A 62 -4.635 -11.526 0.828 1.00 60.03 C ATOM 979 CD GLN A 62 -5.901 -10.798 0.435 1.00 33.32 C ATOM 980 OE1 GLN A 62 -6.650 -11.245 -0.436 1.00 11.30 O ATOM 981 NE2 GLN A 62 -6.156 -9.672 1.083 1.00 42.05 N ATOM 0 H GLN A 62 -2.857 -11.173 2.686 1.00 60.34 H new ATOM 0 HA GLN A 62 -3.799 -13.808 3.321 1.00 55.22 H new ATOM 0 HB2 GLN A 62 -5.531 -13.288 1.644 1.00 31.22 H new ATOM 0 HB3 GLN A 62 -5.341 -11.980 2.795 1.00 31.22 H new ATOM 0 HG2 GLN A 62 -3.876 -10.798 1.115 1.00 60.03 H new ATOM 0 HG3 GLN A 62 -4.248 -12.066 -0.036 1.00 60.03 H new ATOM 0 HE21 GLN A 62 -5.509 -9.337 1.797 1.00 42.05 H new ATOM 0 HE22 GLN A 62 -6.999 -9.140 0.868 1.00 42.05 H new