USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 363 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 Set 1.1: A 42 SER OG : rot 98:sc= 0.303 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -10.2! C(o=-9.9!,f=-17!) USER MOD Single : A 29 ASN : amide:sc= -3.42! C(o=-3.4!,f=-18!) USER MOD Single : A 35 GLN : amide:sc= -4.95! C(o=-5!,f=-6.7!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 152:sc= -7.61! (180deg=-9.98!) USER MOD Single : A 43 GLN : amide:sc= -0.0058 K(o=-0.0058,f=-0.8) USER MOD Single : A 46 CYS SG : rot 125:sc= -6.37! USER MOD Single : A 47 GLN : amide:sc=-0.00912 K(o=-0.0091,f=-1.1) USER MOD Single : A 48 LYS NZ :NH3+ 173:sc= 0.0876 (180deg=0.076) USER MOD Single : A 52 ASN : amide:sc= -4.54! C(o=-4.5!,f=-4.8!) USER MOD Single : A 53 THR OG1 : rot -23:sc= 0.96 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -3.44! C(o=-3.4!,f=-4.8!) USER MOD Single : A 62 MET CE :methyl -142:sc= -7.93! (180deg=-10.3!) USER MOD Single : A 63 ASN : amide:sc= -0.385 K(o=-0.39,f=-2!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -8.66! C(o=-8.7!,f=-10!) USER MOD Single : A 69 MET CE :methyl -123:sc= -0.0601 (180deg=-1.35) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.390 -6.224 -4.391 1.00 0.00 N ATOM 351 CA ALA A 28 8.178 -4.864 -4.856 1.00 0.00 C ATOM 352 C ALA A 28 7.163 -4.873 -6.001 1.00 0.00 C ATOM 353 O ALA A 28 7.536 -5.024 -7.164 1.00 0.00 O ATOM 354 CB ALA A 28 9.518 -4.251 -5.269 1.00 0.00 C ATOM 0 HA ALA A 28 7.768 -4.245 -4.058 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.359 -3.231 -5.618 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.193 -4.241 -4.413 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.958 -4.844 -6.071 1.00 0.00 H new ATOM 360 N ASN A 29 5.901 -4.709 -5.633 1.00 0.00 N ATOM 361 CA ASN A 29 4.830 -4.696 -6.615 1.00 0.00 C ATOM 362 C ASN A 29 5.288 -3.922 -7.852 1.00 0.00 C ATOM 363 O ASN A 29 5.811 -2.814 -7.738 1.00 0.00 O ATOM 364 CB ASN A 29 3.583 -4.007 -6.060 1.00 0.00 C ATOM 365 CG ASN A 29 2.368 -4.269 -6.953 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.179 -3.648 -7.986 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.558 -5.221 -6.499 1.00 0.00 N ATOM 0 H ASN A 29 5.596 -4.584 -4.668 1.00 0.00 H new ATOM 0 HA ASN A 29 4.589 -5.729 -6.866 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.382 -4.368 -5.051 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.759 -2.934 -5.985 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.720 -5.470 -7.024 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.775 -5.702 -5.626 1.00 0.00 H new ATOM 374 N GLU A 30 5.075 -4.535 -9.007 1.00 0.00 N ATOM 375 CA GLU A 30 5.459 -3.917 -10.265 1.00 0.00 C ATOM 376 C GLU A 30 4.558 -2.717 -10.564 1.00 0.00 C ATOM 377 O GLU A 30 4.965 -1.790 -11.262 1.00 0.00 O ATOM 378 CB GLU A 30 5.419 -4.932 -11.409 1.00 0.00 C ATOM 379 CG GLU A 30 6.801 -5.541 -11.651 1.00 0.00 C ATOM 380 CD GLU A 30 7.106 -5.634 -13.147 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.674 -6.639 -13.753 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.763 -4.699 -13.652 1.00 0.00 O ATOM 0 H GLU A 30 4.641 -5.454 -9.098 1.00 0.00 H new ATOM 0 HA GLU A 30 6.485 -3.562 -10.174 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.706 -5.722 -11.174 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.068 -4.446 -12.319 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.561 -4.934 -11.159 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.848 -6.534 -11.204 1.00 0.00 H new ATOM 389 N GLU A 31 3.351 -2.774 -10.020 1.00 0.00 N ATOM 390 CA GLU A 31 2.389 -1.704 -10.220 1.00 0.00 C ATOM 391 C GLU A 31 2.736 -0.506 -9.333 1.00 0.00 C ATOM 392 O GLU A 31 2.736 0.634 -9.796 1.00 0.00 O ATOM 393 CB GLU A 31 0.964 -2.190 -9.952 1.00 0.00 C ATOM 394 CG GLU A 31 0.044 -1.871 -11.132 1.00 0.00 C ATOM 395 CD GLU A 31 -1.165 -1.051 -10.678 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.750 -1.428 -9.639 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.478 -0.065 -11.379 1.00 0.00 O ATOM 0 H GLU A 31 3.018 -3.545 -9.441 1.00 0.00 H new ATOM 0 HA GLU A 31 2.439 -1.387 -11.262 1.00 0.00 H new ATOM 0 HB2 GLU A 31 0.971 -3.265 -9.772 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.579 -1.718 -9.048 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.598 -1.319 -11.891 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.294 -2.798 -11.595 1.00 0.00 H new ATOM 404 N ILE A 32 3.024 -0.806 -8.075 1.00 0.00 N ATOM 405 CA ILE A 32 3.372 0.232 -7.120 1.00 0.00 C ATOM 406 C ILE A 32 4.735 0.822 -7.488 1.00 0.00 C ATOM 407 O ILE A 32 4.956 2.023 -7.340 1.00 0.00 O ATOM 408 CB ILE A 32 3.302 -0.310 -5.691 1.00 0.00 C ATOM 409 CG1 ILE A 32 1.992 -1.065 -5.454 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.512 0.809 -4.669 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.804 -1.385 -3.970 1.00 0.00 C ATOM 0 H ILE A 32 3.023 -1.753 -7.695 1.00 0.00 H new ATOM 0 HA ILE A 32 2.650 1.047 -7.163 1.00 0.00 H new ATOM 0 HB ILE A 32 4.114 -1.025 -5.557 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.154 -0.466 -5.809 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.991 -1.989 -6.032 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.457 0.397 -3.662 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.491 1.263 -4.823 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.737 1.566 -4.794 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.866 -1.922 -3.830 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.631 -2.004 -3.624 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.781 -0.458 -3.398 1.00 0.00 H new ATOM 423 N VAL A 33 5.614 -0.051 -7.960 1.00 0.00 N ATOM 424 CA VAL A 33 6.949 0.369 -8.350 1.00 0.00 C ATOM 425 C VAL A 33 6.871 1.146 -9.666 1.00 0.00 C ATOM 426 O VAL A 33 7.453 2.222 -9.791 1.00 0.00 O ATOM 427 CB VAL A 33 7.877 -0.845 -8.426 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.174 -0.498 -9.160 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.168 -1.401 -7.031 1.00 0.00 C ATOM 0 H VAL A 33 5.427 -1.046 -8.081 1.00 0.00 H new ATOM 0 HA VAL A 33 7.373 1.039 -7.602 1.00 0.00 H new ATOM 0 HB VAL A 33 7.367 -1.622 -8.996 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.816 -1.378 -9.200 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.942 -0.171 -10.174 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.689 0.303 -8.630 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.830 -2.263 -7.114 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.648 -0.632 -6.426 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.234 -1.705 -6.558 1.00 0.00 H new ATOM 439 N ALA A 34 6.147 0.569 -10.614 1.00 0.00 N ATOM 440 CA ALA A 34 5.985 1.194 -11.916 1.00 0.00 C ATOM 441 C ALA A 34 5.436 2.610 -11.732 1.00 0.00 C ATOM 442 O ALA A 34 5.799 3.521 -12.475 1.00 0.00 O ATOM 443 CB ALA A 34 5.077 0.326 -12.790 1.00 0.00 C ATOM 0 H ALA A 34 5.666 -0.324 -10.507 1.00 0.00 H new ATOM 0 HA ALA A 34 6.946 1.276 -12.424 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.956 0.795 -13.766 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.525 -0.660 -12.914 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.102 0.224 -12.313 1.00 0.00 H new ATOM 449 N GLN A 35 4.571 2.751 -10.739 1.00 0.00 N ATOM 450 CA GLN A 35 3.968 4.041 -10.448 1.00 0.00 C ATOM 451 C GLN A 35 5.010 4.992 -9.854 1.00 0.00 C ATOM 452 O GLN A 35 5.154 6.125 -10.311 1.00 0.00 O ATOM 453 CB GLN A 35 2.769 3.888 -9.511 1.00 0.00 C ATOM 454 CG GLN A 35 1.529 3.423 -10.279 1.00 0.00 C ATOM 455 CD GLN A 35 0.426 2.974 -9.319 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.198 3.769 -8.635 1.00 0.00 O ATOM 457 NE2 GLN A 35 0.221 1.660 -9.307 1.00 0.00 N ATOM 0 H GLN A 35 4.273 1.993 -10.125 1.00 0.00 H new ATOM 0 HA GLN A 35 3.604 4.469 -11.382 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.006 3.170 -8.726 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.562 4.839 -9.021 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.161 4.234 -10.908 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.795 2.601 -10.943 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.779 1.051 -9.905 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.495 1.261 -8.700 1.00 0.00 H new ATOM 466 N LEU A 36 5.709 4.495 -8.845 1.00 0.00 N ATOM 467 CA LEU A 36 6.733 5.286 -8.183 1.00 0.00 C ATOM 468 C LEU A 36 7.822 5.651 -9.195 1.00 0.00 C ATOM 469 O LEU A 36 8.169 6.822 -9.343 1.00 0.00 O ATOM 470 CB LEU A 36 7.262 4.554 -6.948 1.00 0.00 C ATOM 471 CG LEU A 36 6.257 4.341 -5.814 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.670 3.163 -4.930 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.065 5.626 -5.004 1.00 0.00 C ATOM 0 H LEU A 36 5.587 3.555 -8.469 1.00 0.00 H new ATOM 0 HA LEU A 36 6.312 6.221 -7.814 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.639 3.580 -7.261 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.111 5.113 -6.554 1.00 0.00 H new ATOM 0 HG LEU A 36 5.292 4.090 -6.255 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.939 3.033 -4.132 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.716 2.255 -5.532 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.650 3.360 -4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.346 5.448 -4.204 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.019 5.931 -4.573 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.693 6.416 -5.657 1.00 0.00 H new ATOM 485 N VAL A 37 8.331 4.627 -9.863 1.00 0.00 N ATOM 486 CA VAL A 37 9.373 4.825 -10.856 1.00 0.00 C ATOM 487 C VAL A 37 8.912 5.873 -11.872 1.00 0.00 C ATOM 488 O VAL A 37 9.732 6.478 -12.561 1.00 0.00 O ATOM 489 CB VAL A 37 9.742 3.488 -11.502 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.744 3.687 -12.641 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.285 2.508 -10.460 1.00 0.00 C ATOM 0 H VAL A 37 8.041 3.657 -9.736 1.00 0.00 H new ATOM 0 HA VAL A 37 10.280 5.205 -10.386 1.00 0.00 H new ATOM 0 HB VAL A 37 8.834 3.059 -11.926 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.989 2.721 -13.083 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.306 4.333 -13.402 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.651 4.148 -12.251 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.540 1.566 -10.945 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.176 2.929 -9.994 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.527 2.330 -9.698 1.00 0.00 H new ATOM 501 N SER A 38 7.601 6.055 -11.932 1.00 0.00 N ATOM 502 CA SER A 38 7.021 7.018 -12.852 1.00 0.00 C ATOM 503 C SER A 38 6.934 8.392 -12.184 1.00 0.00 C ATOM 504 O SER A 38 7.207 9.411 -12.817 1.00 0.00 O ATOM 505 CB SER A 38 5.635 6.568 -13.320 1.00 0.00 C ATOM 506 OG SER A 38 5.612 6.276 -14.714 1.00 0.00 O ATOM 0 H SER A 38 6.924 5.552 -11.358 1.00 0.00 H new ATOM 0 HA SER A 38 7.666 7.086 -13.728 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.332 5.684 -12.759 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.907 7.349 -13.101 1.00 0.00 H new ATOM 0 HG SER A 38 4.711 5.991 -14.974 1.00 0.00 H new ATOM 512 N MET A 39 6.554 8.376 -10.915 1.00 0.00 N ATOM 513 CA MET A 39 6.429 9.608 -10.155 1.00 0.00 C ATOM 514 C MET A 39 7.743 10.391 -10.160 1.00 0.00 C ATOM 515 O MET A 39 7.742 11.614 -10.033 1.00 0.00 O ATOM 516 CB MET A 39 6.034 9.281 -8.714 1.00 0.00 C ATOM 517 CG MET A 39 4.541 8.962 -8.614 1.00 0.00 C ATOM 518 SD MET A 39 4.013 9.042 -6.910 1.00 0.00 S ATOM 519 CE MET A 39 3.568 7.334 -6.643 1.00 0.00 C ATOM 0 H MET A 39 6.328 7.529 -10.394 1.00 0.00 H new ATOM 0 HA MET A 39 5.660 10.224 -10.621 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.616 8.431 -8.358 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.273 10.125 -8.067 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.969 9.669 -9.214 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.345 7.969 -9.018 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.695 7.085 -5.589 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.528 7.180 -6.929 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.209 6.692 -7.247 1.00 0.00 H new ATOM 529 N GLY A 40 8.834 9.653 -10.306 1.00 0.00 N ATOM 530 CA GLY A 40 10.153 10.263 -10.329 1.00 0.00 C ATOM 531 C GLY A 40 11.017 9.742 -9.179 1.00 0.00 C ATOM 532 O GLY A 40 11.732 10.511 -8.537 1.00 0.00 O ATOM 0 H GLY A 40 8.832 8.638 -10.410 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.640 10.049 -11.280 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.058 11.346 -10.256 1.00 0.00 H new ATOM 536 N PHE A 41 10.923 8.440 -8.953 1.00 0.00 N ATOM 537 CA PHE A 41 11.688 7.808 -7.891 1.00 0.00 C ATOM 538 C PHE A 41 12.635 6.746 -8.455 1.00 0.00 C ATOM 539 O PHE A 41 12.583 6.431 -9.643 1.00 0.00 O ATOM 540 CB PHE A 41 10.682 7.132 -6.957 1.00 0.00 C ATOM 541 CG PHE A 41 9.969 8.097 -6.007 1.00 0.00 C ATOM 542 CD1 PHE A 41 10.506 8.373 -4.788 1.00 0.00 C ATOM 543 CD2 PHE A 41 8.799 8.680 -6.382 1.00 0.00 C ATOM 544 CE1 PHE A 41 9.845 9.269 -3.907 1.00 0.00 C ATOM 545 CE2 PHE A 41 8.138 9.576 -5.501 1.00 0.00 C ATOM 546 CZ PHE A 41 8.674 9.851 -4.282 1.00 0.00 C ATOM 0 H PHE A 41 10.329 7.805 -9.487 1.00 0.00 H new ATOM 0 HA PHE A 41 12.289 8.554 -7.371 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.936 6.613 -7.558 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.200 6.375 -6.368 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.435 7.910 -4.490 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.373 8.461 -7.350 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.272 9.488 -2.939 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.209 10.039 -5.799 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.170 10.531 -3.612 1.00 0.00 H new ATOM 556 N SER A 42 13.478 6.224 -7.576 1.00 0.00 N ATOM 557 CA SER A 42 14.435 5.205 -7.971 1.00 0.00 C ATOM 558 C SER A 42 13.810 3.816 -7.824 1.00 0.00 C ATOM 559 O SER A 42 13.456 3.404 -6.720 1.00 0.00 O ATOM 560 CB SER A 42 15.716 5.301 -7.141 1.00 0.00 C ATOM 561 OG SER A 42 15.863 6.581 -6.533 1.00 0.00 O ATOM 0 H SER A 42 13.518 6.488 -6.592 1.00 0.00 H new ATOM 0 HA SER A 42 14.698 5.370 -9.016 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.706 4.532 -6.369 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.577 5.101 -7.779 1.00 0.00 H new ATOM 0 HG SER A 42 15.554 6.539 -5.604 1.00 0.00 H new ATOM 567 N GLN A 43 13.695 3.131 -8.952 1.00 0.00 N ATOM 568 CA GLN A 43 13.120 1.797 -8.963 1.00 0.00 C ATOM 569 C GLN A 43 13.563 1.018 -7.723 1.00 0.00 C ATOM 570 O GLN A 43 12.733 0.605 -6.915 1.00 0.00 O ATOM 571 CB GLN A 43 13.493 1.049 -10.244 1.00 0.00 C ATOM 572 CG GLN A 43 12.848 -0.338 -10.277 1.00 0.00 C ATOM 573 CD GLN A 43 13.400 -1.172 -11.435 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.558 -1.077 -11.806 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.508 -1.993 -11.984 1.00 0.00 N ATOM 0 H GLN A 43 13.991 3.475 -9.866 1.00 0.00 H new ATOM 0 HA GLN A 43 12.034 1.890 -8.940 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.171 1.624 -11.112 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.577 0.952 -10.310 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.033 -0.852 -9.334 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.767 -0.238 -10.379 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.554 -2.023 -11.625 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.779 -2.592 -12.764 1.00 0.00 H new ATOM 584 N LEU A 44 14.872 0.839 -7.613 1.00 0.00 N ATOM 585 CA LEU A 44 15.436 0.117 -6.486 1.00 0.00 C ATOM 586 C LEU A 44 14.684 0.503 -5.210 1.00 0.00 C ATOM 587 O LEU A 44 14.172 -0.362 -4.502 1.00 0.00 O ATOM 588 CB LEU A 44 16.946 0.348 -6.403 1.00 0.00 C ATOM 589 CG LEU A 44 17.581 0.145 -5.026 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.796 -1.341 -4.734 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.878 0.948 -4.897 1.00 0.00 C ATOM 0 H LEU A 44 15.557 1.182 -8.286 1.00 0.00 H new ATOM 0 HA LEU A 44 15.308 -0.957 -6.620 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.435 -0.323 -7.109 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.156 1.366 -6.732 1.00 0.00 H new ATOM 0 HG LEU A 44 16.890 0.524 -4.273 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.249 -1.457 -3.749 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.837 -1.859 -4.756 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.456 -1.768 -5.489 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.309 0.786 -3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.585 0.622 -5.660 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.664 2.008 -5.030 1.00 0.00 H new ATOM 603 N HIS A 45 14.642 1.803 -4.956 1.00 0.00 N ATOM 604 CA HIS A 45 13.962 2.314 -3.779 1.00 0.00 C ATOM 605 C HIS A 45 12.468 1.995 -3.870 1.00 0.00 C ATOM 606 O HIS A 45 11.890 1.441 -2.937 1.00 0.00 O ATOM 607 CB HIS A 45 14.240 3.807 -3.596 1.00 0.00 C ATOM 608 CG HIS A 45 15.676 4.199 -3.846 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.044 5.458 -4.289 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.832 3.487 -3.709 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.362 5.490 -4.411 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.849 4.268 -4.051 1.00 0.00 N ATOM 0 H HIS A 45 15.068 2.518 -5.546 1.00 0.00 H new ATOM 0 HA HIS A 45 14.349 1.820 -2.888 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.597 4.371 -4.272 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.967 4.095 -2.581 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.907 2.462 -3.378 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.949 6.336 -4.738 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.833 3.999 -4.046 1.00 0.00 H new ATOM 620 N CYS A 46 11.887 2.359 -5.004 1.00 0.00 N ATOM 621 CA CYS A 46 10.472 2.120 -5.230 1.00 0.00 C ATOM 622 C CYS A 46 10.147 0.696 -4.774 1.00 0.00 C ATOM 623 O CYS A 46 9.082 0.448 -4.211 1.00 0.00 O ATOM 624 CB CYS A 46 10.085 2.353 -6.691 1.00 0.00 C ATOM 625 SG CYS A 46 10.405 4.094 -7.154 1.00 0.00 S ATOM 0 H CYS A 46 12.371 2.818 -5.776 1.00 0.00 H new ATOM 0 HA CYS A 46 9.883 2.830 -4.649 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.655 1.686 -7.337 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.031 2.117 -6.839 1.00 0.00 H new ATOM 0 HG CYS A 46 11.179 4.130 -8.198 1.00 0.00 H new ATOM 631 N GLN A 47 11.085 -0.203 -5.033 1.00 0.00 N ATOM 632 CA GLN A 47 10.912 -1.596 -4.656 1.00 0.00 C ATOM 633 C GLN A 47 10.937 -1.740 -3.133 1.00 0.00 C ATOM 634 O GLN A 47 9.967 -2.201 -2.534 1.00 0.00 O ATOM 635 CB GLN A 47 11.979 -2.477 -5.308 1.00 0.00 C ATOM 636 CG GLN A 47 11.857 -2.448 -6.833 1.00 0.00 C ATOM 637 CD GLN A 47 12.963 -3.280 -7.488 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.129 -3.190 -7.143 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.532 -4.092 -8.449 1.00 0.00 N ATOM 0 H GLN A 47 11.968 0.006 -5.500 1.00 0.00 H new ATOM 0 HA GLN A 47 9.940 -1.932 -5.017 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.970 -2.133 -5.012 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.878 -3.502 -4.951 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.882 -2.834 -7.131 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.914 -1.418 -7.186 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.541 -4.118 -8.688 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.193 -4.689 -8.947 1.00 0.00 H new ATOM 648 N LYS A 48 12.058 -1.339 -2.551 1.00 0.00 N ATOM 649 CA LYS A 48 12.222 -1.418 -1.109 1.00 0.00 C ATOM 650 C LYS A 48 11.005 -0.790 -0.427 1.00 0.00 C ATOM 651 O LYS A 48 10.359 -1.425 0.406 1.00 0.00 O ATOM 652 CB LYS A 48 13.554 -0.795 -0.687 1.00 0.00 C ATOM 653 CG LYS A 48 14.730 -1.683 -1.099 1.00 0.00 C ATOM 654 CD LYS A 48 16.065 -1.006 -0.784 1.00 0.00 C ATOM 655 CE LYS A 48 17.195 -2.033 -0.703 1.00 0.00 C ATOM 656 NZ LYS A 48 17.908 -1.919 0.589 1.00 0.00 N ATOM 0 H LYS A 48 12.861 -0.959 -3.052 1.00 0.00 H new ATOM 0 HA LYS A 48 12.267 -2.458 -0.786 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.660 0.189 -1.143 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.565 -0.649 0.393 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.670 -2.638 -0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.671 -1.899 -2.166 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.293 -0.269 -1.554 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.990 -0.468 0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.789 -3.039 -0.813 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.894 -1.879 -1.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.592 -2.697 0.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.411 -1.010 0.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.223 -1.970 1.369 1.00 0.00 H new ATOM 670 N ALA A 49 10.728 0.449 -0.804 1.00 0.00 N ATOM 671 CA ALA A 49 9.600 1.170 -0.239 1.00 0.00 C ATOM 672 C ALA A 49 8.381 0.247 -0.197 1.00 0.00 C ATOM 673 O ALA A 49 7.944 -0.162 0.878 1.00 0.00 O ATOM 674 CB ALA A 49 9.344 2.438 -1.055 1.00 0.00 C ATOM 0 H ALA A 49 11.266 0.973 -1.495 1.00 0.00 H new ATOM 0 HA ALA A 49 9.815 1.479 0.784 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.498 2.979 -0.631 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.230 3.072 -1.029 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.122 2.168 -2.087 1.00 0.00 H new ATOM 680 N ALA A 50 7.864 -0.053 -1.380 1.00 0.00 N ATOM 681 CA ALA A 50 6.704 -0.919 -1.492 1.00 0.00 C ATOM 682 C ALA A 50 6.890 -2.135 -0.581 1.00 0.00 C ATOM 683 O ALA A 50 6.103 -2.352 0.339 1.00 0.00 O ATOM 684 CB ALA A 50 6.500 -1.314 -2.956 1.00 0.00 C ATOM 0 H ALA A 50 8.228 0.289 -2.269 1.00 0.00 H new ATOM 0 HA ALA A 50 5.804 -0.397 -1.167 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.629 -1.964 -3.039 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.343 -0.418 -3.556 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.383 -1.842 -3.317 1.00 0.00 H new ATOM 690 N ILE A 51 7.936 -2.895 -0.870 1.00 0.00 N ATOM 691 CA ILE A 51 8.236 -4.083 -0.088 1.00 0.00 C ATOM 692 C ILE A 51 8.124 -3.750 1.401 1.00 0.00 C ATOM 693 O ILE A 51 7.353 -4.379 2.125 1.00 0.00 O ATOM 694 CB ILE A 51 9.595 -4.659 -0.490 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.579 -5.144 -1.941 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.031 -5.762 0.478 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.929 -5.747 -2.333 1.00 0.00 C ATOM 0 H ILE A 51 8.586 -2.712 -1.634 1.00 0.00 H new ATOM 0 HA ILE A 51 7.509 -4.869 -0.294 1.00 0.00 H new ATOM 0 HB ILE A 51 10.336 -3.862 -0.426 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.793 -5.888 -2.071 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.342 -4.312 -2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.000 -6.155 0.170 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.109 -5.352 1.485 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.295 -6.566 0.469 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.890 -6.084 -3.369 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.709 -4.993 -2.225 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.151 -6.594 -1.684 1.00 0.00 H new ATOM 709 N ASN A 52 8.905 -2.763 1.814 1.00 0.00 N ATOM 710 CA ASN A 52 8.904 -2.339 3.204 1.00 0.00 C ATOM 711 C ASN A 52 7.459 -2.184 3.684 1.00 0.00 C ATOM 712 O ASN A 52 7.157 -2.440 4.848 1.00 0.00 O ATOM 713 CB ASN A 52 9.605 -0.989 3.369 1.00 0.00 C ATOM 714 CG ASN A 52 11.055 -1.176 3.818 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.362 -1.257 4.996 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.928 -1.239 2.816 1.00 0.00 N ATOM 0 H ASN A 52 9.543 -2.244 1.210 1.00 0.00 H new ATOM 0 HA ASN A 52 9.433 -3.093 3.787 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.580 -0.444 2.425 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.069 -0.384 4.100 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.921 -1.362 3.012 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.604 -1.164 1.852 1.00 0.00 H new ATOM 723 N THR A 53 6.605 -1.765 2.762 1.00 0.00 N ATOM 724 CA THR A 53 5.199 -1.573 3.076 1.00 0.00 C ATOM 725 C THR A 53 4.349 -2.646 2.394 1.00 0.00 C ATOM 726 O THR A 53 3.211 -2.388 2.006 1.00 0.00 O ATOM 727 CB THR A 53 4.816 -0.148 2.673 1.00 0.00 C ATOM 728 OG1 THR A 53 4.818 -0.177 1.249 1.00 0.00 O ATOM 729 CG2 THR A 53 5.900 0.872 3.027 1.00 0.00 C ATOM 0 H THR A 53 6.859 -1.553 1.797 1.00 0.00 H new ATOM 0 HA THR A 53 5.013 -1.686 4.144 1.00 0.00 H new ATOM 0 HB THR A 53 3.883 0.129 3.164 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.385 -0.913 0.938 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.578 1.867 2.720 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.071 0.862 4.103 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.825 0.614 2.510 1.00 0.00 H new ATOM 737 N SER A 54 4.933 -3.829 2.270 1.00 0.00 N ATOM 738 CA SER A 54 4.243 -4.943 1.642 1.00 0.00 C ATOM 739 C SER A 54 3.400 -4.441 0.469 1.00 0.00 C ATOM 740 O SER A 54 2.313 -4.959 0.214 1.00 0.00 O ATOM 741 CB SER A 54 3.363 -5.684 2.650 1.00 0.00 C ATOM 742 OG SER A 54 3.759 -7.043 2.808 1.00 0.00 O ATOM 0 H SER A 54 5.877 -4.040 2.594 1.00 0.00 H new ATOM 0 HA SER A 54 4.991 -5.643 1.270 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.412 -5.178 3.614 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.324 -5.645 2.322 1.00 0.00 H new ATOM 0 HG SER A 54 3.174 -7.481 3.461 1.00 0.00 H new ATOM 748 N ASN A 55 3.932 -3.439 -0.216 1.00 0.00 N ATOM 749 CA ASN A 55 3.242 -2.862 -1.357 1.00 0.00 C ATOM 750 C ASN A 55 1.753 -2.727 -1.032 1.00 0.00 C ATOM 751 O ASN A 55 0.902 -3.057 -1.856 1.00 0.00 O ATOM 752 CB ASN A 55 3.377 -3.755 -2.592 1.00 0.00 C ATOM 753 CG ASN A 55 3.729 -5.190 -2.195 1.00 0.00 C ATOM 754 OD1 ASN A 55 2.874 -6.001 -1.876 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.031 -5.458 -2.232 1.00 0.00 N ATOM 0 H ASN A 55 4.833 -3.012 -0.002 1.00 0.00 H new ATOM 0 HA ASN A 55 3.689 -1.890 -1.565 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.443 -3.748 -3.154 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.149 -3.356 -3.251 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.367 -6.389 -1.984 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.693 -4.733 -2.508 1.00 0.00 H new ATOM 762 N ALA A 56 1.484 -2.242 0.172 1.00 0.00 N ATOM 763 CA ALA A 56 0.113 -2.059 0.616 1.00 0.00 C ATOM 764 C ALA A 56 -0.558 -0.985 -0.242 1.00 0.00 C ATOM 765 O ALA A 56 -1.783 -0.875 -0.261 1.00 0.00 O ATOM 766 CB ALA A 56 0.101 -1.708 2.105 1.00 0.00 C ATOM 0 H ALA A 56 2.193 -1.970 0.853 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.456 -2.981 0.494 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.928 -1.571 2.438 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.562 -2.516 2.673 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.661 -0.787 2.266 1.00 0.00 H new ATOM 772 N GLY A 57 0.275 -0.219 -0.932 1.00 0.00 N ATOM 773 CA GLY A 57 -0.223 0.843 -1.790 1.00 0.00 C ATOM 774 C GLY A 57 0.909 1.783 -2.211 1.00 0.00 C ATOM 775 O GLY A 57 1.964 1.812 -1.580 1.00 0.00 O ATOM 0 H GLY A 57 1.291 -0.313 -0.914 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.690 0.411 -2.675 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -0.994 1.408 -1.266 1.00 0.00 H new ATOM 779 N VAL A 58 0.650 2.529 -3.275 1.00 0.00 N ATOM 780 CA VAL A 58 1.634 3.468 -3.787 1.00 0.00 C ATOM 781 C VAL A 58 1.959 4.500 -2.706 1.00 0.00 C ATOM 782 O VAL A 58 3.122 4.850 -2.505 1.00 0.00 O ATOM 783 CB VAL A 58 1.127 4.101 -5.085 1.00 0.00 C ATOM 784 CG1 VAL A 58 2.126 5.129 -5.620 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.825 3.031 -6.135 1.00 0.00 C ATOM 0 H VAL A 58 -0.226 2.502 -3.796 1.00 0.00 H new ATOM 0 HA VAL A 58 2.562 2.952 -4.033 1.00 0.00 H new ATOM 0 HB VAL A 58 0.196 4.623 -4.862 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.742 5.564 -6.543 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.269 5.916 -4.880 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.080 4.640 -5.819 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.466 3.508 -7.047 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.733 2.468 -6.352 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.060 2.354 -5.755 1.00 0.00 H new ATOM 795 N GLU A 59 0.912 4.960 -2.037 1.00 0.00 N ATOM 796 CA GLU A 59 1.072 5.945 -0.981 1.00 0.00 C ATOM 797 C GLU A 59 1.979 5.398 0.123 1.00 0.00 C ATOM 798 O GLU A 59 2.849 6.108 0.625 1.00 0.00 O ATOM 799 CB GLU A 59 -0.286 6.367 -0.415 1.00 0.00 C ATOM 800 CG GLU A 59 -0.669 5.506 0.790 1.00 0.00 C ATOM 801 CD GLU A 59 -2.073 5.856 1.289 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.202 6.935 1.908 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.984 5.038 1.041 1.00 0.00 O ATOM 0 H GLU A 59 -0.051 4.669 -2.206 1.00 0.00 H new ATOM 0 HA GLU A 59 1.544 6.831 -1.406 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.251 7.416 -0.121 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.050 6.278 -1.188 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.629 4.452 0.516 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.054 5.655 1.592 1.00 0.00 H new ATOM 810 N GLU A 60 1.746 4.140 0.468 1.00 0.00 N ATOM 811 CA GLU A 60 2.531 3.489 1.502 1.00 0.00 C ATOM 812 C GLU A 60 3.997 3.392 1.074 1.00 0.00 C ATOM 813 O GLU A 60 4.892 3.803 1.811 1.00 0.00 O ATOM 814 CB GLU A 60 1.964 2.108 1.834 1.00 0.00 C ATOM 815 CG GLU A 60 1.058 2.169 3.065 1.00 0.00 C ATOM 816 CD GLU A 60 1.527 1.188 4.141 1.00 0.00 C ATOM 817 OE1 GLU A 60 1.760 0.015 3.777 1.00 0.00 O ATOM 818 OE2 GLU A 60 1.643 1.633 5.304 1.00 0.00 O ATOM 0 H GLU A 60 1.024 3.554 0.049 1.00 0.00 H new ATOM 0 HA GLU A 60 2.476 4.094 2.407 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.401 1.728 0.982 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.781 1.409 2.014 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.054 3.182 3.468 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.033 1.936 2.778 1.00 0.00 H new ATOM 825 N ALA A 61 4.197 2.846 -0.117 1.00 0.00 N ATOM 826 CA ALA A 61 5.539 2.689 -0.652 1.00 0.00 C ATOM 827 C ALA A 61 6.266 4.034 -0.596 1.00 0.00 C ATOM 828 O ALA A 61 7.329 4.144 0.013 1.00 0.00 O ATOM 829 CB ALA A 61 5.459 2.128 -2.074 1.00 0.00 C ATOM 0 H ALA A 61 3.452 2.507 -0.726 1.00 0.00 H new ATOM 0 HA ALA A 61 6.111 1.980 -0.053 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.465 2.010 -2.476 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.960 1.159 -2.055 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.895 2.815 -2.705 1.00 0.00 H new ATOM 835 N MET A 62 5.663 5.024 -1.239 1.00 0.00 N ATOM 836 CA MET A 62 6.240 6.357 -1.270 1.00 0.00 C ATOM 837 C MET A 62 6.513 6.869 0.146 1.00 0.00 C ATOM 838 O MET A 62 7.629 7.283 0.456 1.00 0.00 O ATOM 839 CB MET A 62 5.281 7.312 -1.982 1.00 0.00 C ATOM 840 CG MET A 62 6.047 8.315 -2.847 1.00 0.00 C ATOM 841 SD MET A 62 4.979 9.669 -3.304 1.00 0.00 S ATOM 842 CE MET A 62 5.402 10.842 -2.027 1.00 0.00 C ATOM 0 H MET A 62 4.781 4.929 -1.742 1.00 0.00 H new ATOM 0 HA MET A 62 7.187 6.310 -1.808 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.591 6.743 -2.604 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.680 7.846 -1.246 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.912 8.692 -2.301 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.425 7.821 -3.742 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.505 11.375 -1.711 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.829 10.314 -1.175 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.130 11.555 -2.414 1.00 0.00 H new ATOM 852 N ASN A 63 5.475 6.824 0.968 1.00 0.00 N ATOM 853 CA ASN A 63 5.589 7.278 2.343 1.00 0.00 C ATOM 854 C ASN A 63 6.906 6.773 2.935 1.00 0.00 C ATOM 855 O ASN A 63 7.639 7.534 3.566 1.00 0.00 O ATOM 856 CB ASN A 63 4.445 6.731 3.200 1.00 0.00 C ATOM 857 CG ASN A 63 3.613 7.869 3.795 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.039 9.010 3.871 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.407 7.496 4.212 1.00 0.00 N ATOM 0 H ASN A 63 4.551 6.480 0.708 1.00 0.00 H new ATOM 0 HA ASN A 63 5.551 8.367 2.343 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.807 6.088 2.594 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.850 6.114 4.002 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.776 8.182 4.625 1.00 0.00 H new ATOM 0 HD22 ASN A 63 2.113 6.524 4.119 1.00 0.00 H new ATOM 866 N TRP A 64 7.167 5.494 2.711 1.00 0.00 N ATOM 867 CA TRP A 64 8.383 4.879 3.214 1.00 0.00 C ATOM 868 C TRP A 64 9.575 5.613 2.597 1.00 0.00 C ATOM 869 O TRP A 64 10.529 5.952 3.295 1.00 0.00 O ATOM 870 CB TRP A 64 8.395 3.375 2.931 1.00 0.00 C ATOM 871 CG TRP A 64 9.624 2.648 3.481 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.740 1.986 4.640 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.914 2.535 2.844 1.00 0.00 C ATOM 874 NE1 TRP A 64 11.005 1.457 4.796 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.741 1.802 3.669 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.366 3.037 1.611 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.072 1.504 3.352 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.698 2.730 1.308 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.544 1.993 2.128 1.00 0.00 C ATOM 0 H TRP A 64 6.557 4.866 2.188 1.00 0.00 H new ATOM 0 HA TRP A 64 8.441 4.971 4.299 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.499 2.928 3.361 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.345 3.218 1.854 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.944 1.880 5.362 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.338 0.913 5.592 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.736 3.614 0.950 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.700 0.928 4.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.096 3.091 0.371 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.561 1.798 1.822 1.00 0.00 H new ATOM 890 N LEU A 65 9.481 5.837 1.294 1.00 0.00 N ATOM 891 CA LEU A 65 10.539 6.525 0.575 1.00 0.00 C ATOM 892 C LEU A 65 10.771 7.898 1.208 1.00 0.00 C ATOM 893 O LEU A 65 11.913 8.310 1.406 1.00 0.00 O ATOM 894 CB LEU A 65 10.221 6.583 -0.920 1.00 0.00 C ATOM 895 CG LEU A 65 10.501 5.306 -1.716 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.261 4.862 -2.494 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.716 5.484 -2.628 1.00 0.00 C ATOM 0 H LEU A 65 8.688 5.554 0.718 1.00 0.00 H new ATOM 0 HA LEU A 65 11.476 5.974 0.657 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.168 6.837 -1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.796 7.396 -1.362 1.00 0.00 H new ATOM 0 HG LEU A 65 10.741 4.510 -1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.487 3.953 -3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.445 4.668 -1.798 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.966 5.649 -3.188 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.893 4.562 -3.182 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.529 6.298 -3.328 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.593 5.719 -2.024 1.00 0.00 H new ATOM 909 N LEU A 66 9.669 8.570 1.508 1.00 0.00 N ATOM 910 CA LEU A 66 9.738 9.888 2.115 1.00 0.00 C ATOM 911 C LEU A 66 10.388 9.776 3.496 1.00 0.00 C ATOM 912 O LEU A 66 10.758 10.785 4.095 1.00 0.00 O ATOM 913 CB LEU A 66 8.354 10.540 2.138 1.00 0.00 C ATOM 914 CG LEU A 66 7.571 10.497 0.824 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.201 11.161 0.981 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.380 11.116 -0.317 1.00 0.00 C ATOM 0 H LEU A 66 8.723 8.226 1.342 1.00 0.00 H new ATOM 0 HA LEU A 66 10.367 10.549 1.519 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.758 10.053 2.910 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.470 11.582 2.435 1.00 0.00 H new ATOM 0 HG LEU A 66 7.396 9.453 0.565 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.665 11.117 0.033 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.628 10.637 1.746 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.333 12.202 1.275 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.801 11.073 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.607 12.155 -0.080 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.310 10.562 -0.446 1.00 0.00 H new ATOM 928 N SER A 67 10.507 8.541 3.960 1.00 0.00 N ATOM 929 CA SER A 67 11.106 8.284 5.259 1.00 0.00 C ATOM 930 C SER A 67 12.406 7.495 5.089 1.00 0.00 C ATOM 931 O SER A 67 13.137 7.281 6.055 1.00 0.00 O ATOM 932 CB SER A 67 10.140 7.526 6.171 1.00 0.00 C ATOM 933 OG SER A 67 9.897 8.223 7.389 1.00 0.00 O ATOM 0 H SER A 67 10.199 7.707 3.460 1.00 0.00 H new ATOM 0 HA SER A 67 11.329 9.242 5.728 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.196 7.369 5.649 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.549 6.540 6.393 1.00 0.00 H new ATOM 0 HG SER A 67 9.274 7.707 7.942 1.00 0.00 H new ATOM 939 N HIS A 68 12.654 7.085 3.854 1.00 0.00 N ATOM 940 CA HIS A 68 13.853 6.324 3.545 1.00 0.00 C ATOM 941 C HIS A 68 14.532 6.915 2.308 1.00 0.00 C ATOM 942 O HIS A 68 15.229 6.209 1.581 1.00 0.00 O ATOM 943 CB HIS A 68 13.528 4.837 3.390 1.00 0.00 C ATOM 944 CG HIS A 68 13.313 4.115 4.699 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.153 3.111 5.148 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.347 4.263 5.650 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.702 2.681 6.317 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.582 3.396 6.626 1.00 0.00 N ATOM 0 H HIS A 68 12.045 7.265 3.056 1.00 0.00 H new ATOM 0 HA HIS A 68 14.558 6.398 4.373 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.632 4.733 2.778 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.341 4.353 2.849 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.979 2.762 4.662 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.529 4.967 5.615 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.144 1.901 6.920 1.00 0.00 H new ATOM 956 N MET A 69 14.304 8.204 2.107 1.00 0.00 N ATOM 957 CA MET A 69 14.884 8.899 0.970 1.00 0.00 C ATOM 958 C MET A 69 16.342 9.274 1.242 1.00 0.00 C ATOM 959 O MET A 69 17.208 9.073 0.392 1.00 0.00 O ATOM 960 CB MET A 69 14.077 10.165 0.678 1.00 0.00 C ATOM 961 CG MET A 69 13.234 9.999 -0.588 1.00 0.00 C ATOM 962 SD MET A 69 14.176 10.501 -2.019 1.00 0.00 S ATOM 963 CE MET A 69 13.345 9.555 -3.284 1.00 0.00 C ATOM 0 H MET A 69 13.725 8.786 2.712 1.00 0.00 H new ATOM 0 HA MET A 69 14.854 8.233 0.108 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.428 10.390 1.524 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.753 11.012 0.561 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.922 8.960 -0.694 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.326 10.598 -0.512 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.067 8.920 -3.797 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.576 8.933 -2.827 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.884 10.233 -4.002 1.00 0.00 H new ATOM 973 N ASP A 70 16.569 9.812 2.432 1.00 0.00 N ATOM 974 CA ASP A 70 17.907 10.217 2.827 1.00 0.00 C ATOM 975 C ASP A 70 18.490 9.173 3.781 1.00 0.00 C ATOM 976 O ASP A 70 18.874 9.498 4.904 1.00 0.00 O ATOM 977 CB ASP A 70 17.883 11.562 3.556 1.00 0.00 C ATOM 978 CG ASP A 70 19.122 12.434 3.346 1.00 0.00 C ATOM 979 OD1 ASP A 70 20.234 11.873 3.448 1.00 0.00 O ATOM 980 OD2 ASP A 70 18.929 13.642 3.088 1.00 0.00 O ATOM 0 H ASP A 70 15.849 9.977 3.135 1.00 0.00 H new ATOM 0 HA ASP A 70 18.512 10.307 1.925 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.005 12.120 3.229 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.764 11.377 4.624 1.00 0.00 H new ATOM 985 N ASP A 71 18.538 7.939 3.300 1.00 0.00 N ATOM 986 CA ASP A 71 19.068 6.845 4.096 1.00 0.00 C ATOM 987 C ASP A 71 20.146 6.113 3.295 1.00 0.00 C ATOM 988 O ASP A 71 20.146 6.153 2.066 1.00 0.00 O ATOM 989 CB ASP A 71 17.972 5.837 4.446 1.00 0.00 C ATOM 990 CG ASP A 71 17.429 5.941 5.872 1.00 0.00 C ATOM 991 OD1 ASP A 71 18.107 5.411 6.778 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.347 6.548 6.025 1.00 0.00 O ATOM 0 H ASP A 71 18.218 7.673 2.369 1.00 0.00 H new ATOM 0 HA ASP A 71 19.478 7.264 5.015 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.145 5.966 3.748 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.363 4.831 4.295 1.00 0.00 H new ATOM 997 N PRO A 72 21.063 5.443 4.043 1.00 0.00 N ATOM 998 CA PRO A 72 22.145 4.703 3.416 1.00 0.00 C ATOM 999 C PRO A 72 21.634 3.394 2.810 1.00 0.00 C ATOM 1000 O PRO A 72 22.160 2.926 1.802 1.00 0.00 O ATOM 1001 CB PRO A 72 23.166 4.487 4.521 1.00 0.00 C ATOM 1002 CG PRO A 72 22.419 4.703 5.827 1.00 0.00 C ATOM 1003 CD PRO A 72 21.095 5.374 5.501 1.00 0.00 C ATOM 0 HA PRO A 72 22.592 5.239 2.579 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.587 3.483 4.473 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.997 5.186 4.427 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.251 3.752 6.332 1.00 0.00 H new ATOM 0 HG3 PRO A 72 23.005 5.324 6.504 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.254 4.799 5.889 1.00 0.00 H new ATOM 0 HD3 PRO A 72 21.034 6.367 5.946 1.00 0.00 H new ATOM 1011 N ASP A 73 20.613 2.842 3.450 1.00 0.00 N ATOM 1012 CA ASP A 73 20.025 1.597 2.986 1.00 0.00 C ATOM 1013 C ASP A 73 19.413 1.811 1.601 1.00 0.00 C ATOM 1014 O ASP A 73 19.511 0.944 0.734 1.00 0.00 O ATOM 1015 CB ASP A 73 18.913 1.129 3.927 1.00 0.00 C ATOM 1016 CG ASP A 73 19.216 1.292 5.418 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.122 2.445 5.893 1.00 0.00 O ATOM 1018 OD2 ASP A 73 19.535 0.262 6.049 1.00 0.00 O ATOM 0 H ASP A 73 20.178 3.234 4.285 1.00 0.00 H new ATOM 0 HA ASP A 73 20.812 0.844 2.955 1.00 0.00 H new ATOM 0 HB2 ASP A 73 18.003 1.683 3.694 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.706 0.078 3.726 1.00 0.00 H new ATOM 1023 N ILE A 74 18.795 2.972 1.435 1.00 0.00 N ATOM 1024 CA ILE A 74 18.167 3.311 0.170 1.00 0.00 C ATOM 1025 C ILE A 74 19.115 2.955 -0.977 1.00 0.00 C ATOM 1026 O ILE A 74 18.670 2.641 -2.080 1.00 0.00 O ATOM 1027 CB ILE A 74 17.723 4.776 0.168 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.435 4.957 -0.638 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.845 5.689 -0.330 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.283 4.164 -0.017 1.00 0.00 C ATOM 0 H ILE A 74 18.716 3.689 2.156 1.00 0.00 H new ATOM 0 HA ILE A 74 17.259 2.726 0.027 1.00 0.00 H new ATOM 0 HB ILE A 74 17.504 5.068 1.195 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.173 6.014 -0.679 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.595 4.629 -1.665 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.503 6.724 -0.321 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.713 5.588 0.322 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.120 5.406 -1.346 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.380 4.310 -0.609 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.538 3.104 -0.000 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.109 4.512 1.001 1.00 0.00 H new ATOM 1042 N ASP A 75 20.404 3.017 -0.677 1.00 0.00 N ATOM 1043 CA ASP A 75 21.419 2.705 -1.670 1.00 0.00 C ATOM 1044 C ASP A 75 21.723 1.206 -1.628 1.00 0.00 C ATOM 1045 O ASP A 75 21.961 0.588 -2.664 1.00 0.00 O ATOM 1046 CB ASP A 75 22.719 3.459 -1.384 1.00 0.00 C ATOM 1047 CG ASP A 75 22.584 4.982 -1.333 1.00 0.00 C ATOM 1048 OD1 ASP A 75 22.097 5.474 -0.292 1.00 0.00 O ATOM 1049 OD2 ASP A 75 22.972 5.620 -2.336 1.00 0.00 O ATOM 0 H ASP A 75 20.769 3.278 0.239 1.00 0.00 H new ATOM 0 HA ASP A 75 21.038 3.001 -2.647 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.121 3.113 -0.432 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.449 3.199 -2.151 1.00 0.00 H new ATOM 1054 N ALA A 76 21.706 0.665 -0.418 1.00 0.00 N ATOM 1055 CA ALA A 76 21.977 -0.750 -0.228 1.00 0.00 C ATOM 1056 C ALA A 76 21.107 -1.565 -1.186 1.00 0.00 C ATOM 1057 O ALA A 76 19.989 -1.166 -1.507 1.00 0.00 O ATOM 1058 CB ALA A 76 21.738 -1.123 1.237 1.00 0.00 C ATOM 0 H ALA A 76 21.509 1.181 0.440 1.00 0.00 H new ATOM 0 HA ALA A 76 23.019 -0.975 -0.457 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.941 -2.184 1.380 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.401 -0.538 1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.702 -0.913 1.501 1.00 0.00 H new ATOM 1064 N PRO A 77 21.668 -2.723 -1.628 1.00 0.00 N ATOM 1065 CA PRO A 77 20.956 -3.598 -2.544 1.00 0.00 C ATOM 1066 C PRO A 77 19.852 -4.370 -1.818 1.00 0.00 C ATOM 1067 O PRO A 77 19.929 -4.580 -0.608 1.00 0.00 O ATOM 1068 CB PRO A 77 22.024 -4.504 -3.134 1.00 0.00 C ATOM 1069 CG PRO A 77 23.212 -4.416 -2.190 1.00 0.00 C ATOM 1070 CD PRO A 77 22.990 -3.227 -1.269 1.00 0.00 C ATOM 0 HA PRO A 77 20.438 -3.050 -3.331 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.665 -5.530 -3.215 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.298 -4.182 -4.138 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.308 -5.334 -1.611 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.138 -4.295 -2.752 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.029 -3.525 -0.221 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.757 -2.466 -1.413 1.00 0.00 H new ATOM 1078 N ILE A 78 18.851 -4.771 -2.587 1.00 0.00 N ATOM 1079 CA ILE A 78 17.733 -5.515 -2.032 1.00 0.00 C ATOM 1080 C ILE A 78 18.180 -6.945 -1.724 1.00 0.00 C ATOM 1081 O ILE A 78 18.046 -7.412 -0.594 1.00 0.00 O ATOM 1082 CB ILE A 78 16.521 -5.436 -2.963 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.820 -4.082 -2.837 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.564 -6.603 -2.717 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.804 -3.884 -3.964 1.00 0.00 C ATOM 0 H ILE A 78 18.791 -4.595 -3.590 1.00 0.00 H new ATOM 0 HA ILE A 78 17.411 -5.072 -1.090 1.00 0.00 H new ATOM 0 HB ILE A 78 16.874 -5.521 -3.991 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.316 -4.018 -1.873 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.559 -3.282 -2.864 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.711 -6.523 -3.391 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.083 -7.544 -2.899 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.214 -6.575 -1.685 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.320 -2.914 -3.851 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.315 -3.925 -4.926 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.052 -4.672 -3.919 1.00 0.00 H new