USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 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 104:sc= 0.495 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -10.5! C(o=-10!,f=-18!) USER MOD Set 2.1: A 39 MET CE :methyl 141:sc= -4.83! (180deg=-5.58!) USER MOD Set 2.2: A 62 MET CE :methyl -142:sc= -0.578 (180deg=-1.78) USER MOD Single : A 29 ASN : amide:sc= -1.31 K(o=-1.3,f=-14!) USER MOD Single : A 35 GLN : amide:sc= -3.31! C(o=-3.3!,f=-3!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0128 K(o=-0.013,f=-0.79) USER MOD Single : A 46 CYS SG : rot 150:sc= -7.61! USER MOD Single : A 47 GLN : amide:sc= -0.376 X(o=-0.38,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -3.94! C(o=-3.9!,f=-5.6!) USER MOD Single : A 53 THR OG1 : rot -81:sc= 0.773 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.63! C(o=-2.6!,f=-2.2!) USER MOD Single : A 63 ASN : amide:sc= -0.233 K(o=-0.23,f=-1.2!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -8.81! C(o=-8.8!,f=-11!) USER MOD Single : A 69 MET CE :methyl -162:sc= -0.0236 (180deg=-0.469) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.368 -6.187 -4.339 1.00 0.00 N ATOM 351 CA ALA A 28 8.193 -4.839 -4.854 1.00 0.00 C ATOM 352 C ALA A 28 7.190 -4.865 -6.009 1.00 0.00 C ATOM 353 O ALA A 28 7.576 -5.022 -7.167 1.00 0.00 O ATOM 354 CB ALA A 28 9.551 -4.273 -5.273 1.00 0.00 C ATOM 0 HA ALA A 28 7.790 -4.182 -4.083 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.420 -3.262 -5.659 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.217 -4.249 -4.410 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.985 -4.904 -6.048 1.00 0.00 H new ATOM 360 N ASN A 29 5.924 -4.708 -5.655 1.00 0.00 N ATOM 361 CA ASN A 29 4.863 -4.711 -6.647 1.00 0.00 C ATOM 362 C ASN A 29 5.310 -3.904 -7.868 1.00 0.00 C ATOM 363 O ASN A 29 5.719 -2.751 -7.739 1.00 0.00 O ATOM 364 CB ASN A 29 3.590 -4.066 -6.095 1.00 0.00 C ATOM 365 CG ASN A 29 2.377 -4.418 -6.960 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.339 -4.165 -8.153 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.393 -5.013 -6.293 1.00 0.00 N ATOM 0 H ASN A 29 5.608 -4.578 -4.694 1.00 0.00 H new ATOM 0 HA ASN A 29 4.655 -5.747 -6.915 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.422 -4.403 -5.072 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.713 -2.984 -6.058 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.540 -5.288 -6.780 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.491 -5.195 -5.294 1.00 0.00 H new ATOM 374 N GLU A 30 5.218 -4.543 -9.025 1.00 0.00 N ATOM 375 CA GLU A 30 5.608 -3.899 -10.268 1.00 0.00 C ATOM 376 C GLU A 30 4.663 -2.739 -10.585 1.00 0.00 C ATOM 377 O GLU A 30 5.033 -1.809 -11.300 1.00 0.00 O ATOM 378 CB GLU A 30 5.645 -4.906 -11.419 1.00 0.00 C ATOM 379 CG GLU A 30 6.999 -5.616 -11.484 1.00 0.00 C ATOM 380 CD GLU A 30 7.339 -6.018 -12.921 1.00 0.00 C ATOM 381 OE1 GLU A 30 7.702 -5.106 -13.695 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.227 -7.229 -13.212 1.00 0.00 O ATOM 0 H GLU A 30 4.879 -5.500 -9.128 1.00 0.00 H new ATOM 0 HA GLU A 30 6.614 -3.499 -10.146 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.851 -5.641 -11.289 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.454 -4.393 -12.362 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.777 -4.960 -11.092 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.980 -6.502 -10.850 1.00 0.00 H new ATOM 389 N GLU A 31 3.460 -2.831 -10.037 1.00 0.00 N ATOM 390 CA GLU A 31 2.458 -1.801 -10.252 1.00 0.00 C ATOM 391 C GLU A 31 2.752 -0.584 -9.372 1.00 0.00 C ATOM 392 O GLU A 31 2.733 0.550 -9.849 1.00 0.00 O ATOM 393 CB GLU A 31 1.051 -2.340 -9.990 1.00 0.00 C ATOM 394 CG GLU A 31 0.127 -2.061 -11.176 1.00 0.00 C ATOM 395 CD GLU A 31 -1.118 -1.289 -10.732 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.691 -1.686 -9.695 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.467 -0.320 -11.440 1.00 0.00 O ATOM 0 H GLU A 31 3.157 -3.604 -9.444 1.00 0.00 H new ATOM 0 HA GLU A 31 2.503 -1.490 -11.296 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.098 -3.413 -9.805 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.643 -1.879 -9.090 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.664 -1.489 -11.933 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.170 -3.002 -11.639 1.00 0.00 H new ATOM 404 N ILE A 32 3.015 -0.860 -8.104 1.00 0.00 N ATOM 405 CA ILE A 32 3.312 0.198 -7.153 1.00 0.00 C ATOM 406 C ILE A 32 4.639 0.858 -7.529 1.00 0.00 C ATOM 407 O ILE A 32 4.780 2.077 -7.434 1.00 0.00 O ATOM 408 CB ILE A 32 3.277 -0.342 -5.722 1.00 0.00 C ATOM 409 CG1 ILE A 32 1.961 -1.070 -5.442 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.543 0.773 -4.708 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.848 -1.451 -3.964 1.00 0.00 C ATOM 0 H ILE A 32 3.029 -1.802 -7.712 1.00 0.00 H new ATOM 0 HA ILE A 32 2.547 0.973 -7.195 1.00 0.00 H new ATOM 0 HB ILE A 32 4.078 -1.073 -5.614 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.122 -0.433 -5.722 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.899 -1.967 -6.058 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.512 0.362 -3.699 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.526 1.207 -4.894 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.781 1.546 -4.808 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.903 -1.967 -3.792 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.675 -2.108 -3.693 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.885 -0.550 -3.352 1.00 0.00 H new ATOM 423 N VAL A 33 5.580 0.025 -7.949 1.00 0.00 N ATOM 424 CA VAL A 33 6.892 0.512 -8.340 1.00 0.00 C ATOM 425 C VAL A 33 6.776 1.267 -9.666 1.00 0.00 C ATOM 426 O VAL A 33 7.262 2.390 -9.790 1.00 0.00 O ATOM 427 CB VAL A 33 7.886 -0.649 -8.397 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.173 -0.234 -9.115 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.188 -1.183 -6.996 1.00 0.00 C ATOM 0 H VAL A 33 5.460 -0.985 -8.027 1.00 0.00 H new ATOM 0 HA VAL A 33 7.276 1.213 -7.599 1.00 0.00 H new ATOM 0 HB VAL A 33 7.427 -1.455 -8.970 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.863 -1.077 -9.142 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.938 0.075 -10.133 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.636 0.596 -8.582 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.897 -2.008 -7.066 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.616 -0.387 -6.388 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.266 -1.536 -6.534 1.00 0.00 H new ATOM 439 N ALA A 34 6.131 0.619 -10.624 1.00 0.00 N ATOM 440 CA ALA A 34 5.945 1.214 -11.937 1.00 0.00 C ATOM 441 C ALA A 34 5.339 2.610 -11.777 1.00 0.00 C ATOM 442 O ALA A 34 5.599 3.500 -12.586 1.00 0.00 O ATOM 443 CB ALA A 34 5.075 0.295 -12.796 1.00 0.00 C ATOM 0 H ALA A 34 5.730 -0.313 -10.518 1.00 0.00 H new ATOM 0 HA ALA A 34 6.902 1.326 -12.447 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.936 0.742 -13.781 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.564 -0.673 -12.903 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.105 0.161 -12.318 1.00 0.00 H new ATOM 449 N GLN A 35 4.541 2.758 -10.730 1.00 0.00 N ATOM 450 CA GLN A 35 3.896 4.030 -10.454 1.00 0.00 C ATOM 451 C GLN A 35 4.901 5.017 -9.858 1.00 0.00 C ATOM 452 O GLN A 35 4.972 6.169 -10.282 1.00 0.00 O ATOM 453 CB GLN A 35 2.693 3.845 -9.528 1.00 0.00 C ATOM 454 CG GLN A 35 1.462 3.386 -10.312 1.00 0.00 C ATOM 455 CD GLN A 35 0.292 3.089 -9.371 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.582 3.910 -9.146 1.00 0.00 O ATOM 457 NE2 GLN A 35 0.324 1.871 -8.837 1.00 0.00 N ATOM 0 H GLN A 35 4.326 2.017 -10.062 1.00 0.00 H new ATOM 0 HA GLN A 35 3.529 4.440 -11.395 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.932 3.112 -8.758 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.475 4.783 -9.018 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.173 4.157 -11.026 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.705 2.493 -10.888 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.085 1.233 -9.068 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.413 1.575 -8.197 1.00 0.00 H new ATOM 466 N LEU A 36 5.654 4.529 -8.883 1.00 0.00 N ATOM 467 CA LEU A 36 6.652 5.354 -8.223 1.00 0.00 C ATOM 468 C LEU A 36 7.748 5.719 -9.226 1.00 0.00 C ATOM 469 O LEU A 36 8.037 6.896 -9.434 1.00 0.00 O ATOM 470 CB LEU A 36 7.175 4.658 -6.965 1.00 0.00 C ATOM 471 CG LEU A 36 6.131 4.327 -5.897 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.532 3.082 -5.104 1.00 0.00 C ATOM 473 CD2 LEU A 36 5.878 5.530 -4.986 1.00 0.00 C ATOM 0 H LEU A 36 5.593 3.572 -8.534 1.00 0.00 H new ATOM 0 HA LEU A 36 6.209 6.289 -7.880 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.666 3.732 -7.264 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.938 5.292 -6.514 1.00 0.00 H new ATOM 0 HG LEU A 36 5.190 4.099 -6.399 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.772 2.869 -4.352 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.620 2.232 -5.781 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.490 3.256 -4.613 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.132 5.268 -4.236 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.807 5.813 -4.491 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.515 6.367 -5.582 1.00 0.00 H new ATOM 485 N VAL A 37 8.329 4.687 -9.821 1.00 0.00 N ATOM 486 CA VAL A 37 9.388 4.885 -10.796 1.00 0.00 C ATOM 487 C VAL A 37 8.948 5.941 -11.812 1.00 0.00 C ATOM 488 O VAL A 37 9.784 6.590 -12.440 1.00 0.00 O ATOM 489 CB VAL A 37 9.758 3.549 -11.445 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.746 3.753 -12.594 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.316 2.572 -10.408 1.00 0.00 C ATOM 0 H VAL A 37 8.086 3.712 -9.647 1.00 0.00 H new ATOM 0 HA VAL A 37 10.290 5.256 -10.310 1.00 0.00 H new ATOM 0 HB VAL A 37 8.848 3.114 -11.859 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.992 2.788 -13.038 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.296 4.396 -13.351 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.655 4.220 -12.214 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.571 1.631 -10.895 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.209 2.998 -9.951 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.566 2.391 -9.638 1.00 0.00 H new ATOM 501 N SER A 38 7.637 6.081 -11.943 1.00 0.00 N ATOM 502 CA SER A 38 7.077 7.047 -12.872 1.00 0.00 C ATOM 503 C SER A 38 6.990 8.422 -12.208 1.00 0.00 C ATOM 504 O SER A 38 7.280 9.439 -12.837 1.00 0.00 O ATOM 505 CB SER A 38 5.696 6.605 -13.360 1.00 0.00 C ATOM 506 OG SER A 38 5.663 6.416 -14.772 1.00 0.00 O ATOM 0 H SER A 38 6.947 5.541 -11.421 1.00 0.00 H new ATOM 0 HA SER A 38 7.736 7.110 -13.738 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.417 5.676 -12.863 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.955 7.353 -13.077 1.00 0.00 H new ATOM 0 HG SER A 38 4.765 6.133 -15.043 1.00 0.00 H new ATOM 512 N MET A 39 6.590 8.410 -10.945 1.00 0.00 N ATOM 513 CA MET A 39 6.462 9.644 -10.188 1.00 0.00 C ATOM 514 C MET A 39 7.776 10.427 -10.190 1.00 0.00 C ATOM 515 O MET A 39 7.773 11.653 -10.091 1.00 0.00 O ATOM 516 CB MET A 39 6.062 9.320 -8.748 1.00 0.00 C ATOM 517 CG MET A 39 4.581 8.945 -8.661 1.00 0.00 C ATOM 518 SD MET A 39 4.020 9.058 -6.970 1.00 0.00 S ATOM 519 CE MET A 39 3.610 7.348 -6.665 1.00 0.00 C ATOM 0 H MET A 39 6.350 7.565 -10.427 1.00 0.00 H new ATOM 0 HA MET A 39 5.694 10.259 -10.658 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.672 8.497 -8.374 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.261 10.180 -8.109 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.992 9.609 -9.293 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.431 7.932 -9.035 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.907 7.078 -5.652 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.535 7.206 -6.778 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.137 6.715 -7.379 1.00 0.00 H new ATOM 529 N GLY A 40 8.869 9.687 -10.303 1.00 0.00 N ATOM 530 CA GLY A 40 10.188 10.296 -10.318 1.00 0.00 C ATOM 531 C GLY A 40 11.038 9.794 -9.149 1.00 0.00 C ATOM 532 O GLY A 40 11.749 10.572 -8.514 1.00 0.00 O ATOM 0 H GLY A 40 8.868 8.670 -10.385 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.687 10.067 -11.260 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.092 11.380 -10.263 1.00 0.00 H new ATOM 536 N PHE A 41 10.936 8.497 -8.899 1.00 0.00 N ATOM 537 CA PHE A 41 11.686 7.882 -7.818 1.00 0.00 C ATOM 538 C PHE A 41 12.657 6.828 -8.354 1.00 0.00 C ATOM 539 O PHE A 41 12.635 6.504 -9.540 1.00 0.00 O ATOM 540 CB PHE A 41 10.670 7.201 -6.899 1.00 0.00 C ATOM 541 CG PHE A 41 9.945 8.161 -5.953 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.789 8.760 -6.347 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.456 8.415 -4.719 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.116 9.651 -5.470 1.00 0.00 C ATOM 545 CE2 PHE A 41 9.783 9.306 -3.842 1.00 0.00 C ATOM 546 CZ PHE A 41 8.627 9.905 -4.236 1.00 0.00 C ATOM 0 H PHE A 41 10.345 7.855 -9.427 1.00 0.00 H new ATOM 0 HA PHE A 41 12.268 8.639 -7.292 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.931 6.684 -7.511 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.182 6.442 -6.308 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.383 8.558 -7.327 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.374 7.939 -4.406 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.198 10.127 -5.783 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.189 9.508 -2.862 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.115 10.582 -3.569 1.00 0.00 H new ATOM 556 N SER A 42 13.487 6.321 -7.454 1.00 0.00 N ATOM 557 CA SER A 42 14.464 5.311 -7.822 1.00 0.00 C ATOM 558 C SER A 42 13.860 3.915 -7.658 1.00 0.00 C ATOM 559 O SER A 42 13.536 3.501 -6.546 1.00 0.00 O ATOM 560 CB SER A 42 15.735 5.441 -6.980 1.00 0.00 C ATOM 561 OG SER A 42 15.826 6.713 -6.344 1.00 0.00 O ATOM 0 H SER A 42 13.503 6.591 -6.471 1.00 0.00 H new ATOM 0 HA SER A 42 14.736 5.463 -8.867 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.751 4.656 -6.224 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.608 5.290 -7.615 1.00 0.00 H new ATOM 0 HG SER A 42 15.606 6.620 -5.394 1.00 0.00 H new ATOM 567 N GLN A 43 13.727 3.227 -8.783 1.00 0.00 N ATOM 568 CA GLN A 43 13.168 1.886 -8.778 1.00 0.00 C ATOM 569 C GLN A 43 13.664 1.108 -7.558 1.00 0.00 C ATOM 570 O GLN A 43 12.873 0.719 -6.700 1.00 0.00 O ATOM 571 CB GLN A 43 13.505 1.147 -10.074 1.00 0.00 C ATOM 572 CG GLN A 43 12.846 -0.234 -10.106 1.00 0.00 C ATOM 573 CD GLN A 43 13.393 -1.077 -11.259 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.561 -1.017 -11.606 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.486 -1.863 -11.832 1.00 0.00 N ATOM 0 H GLN A 43 13.997 3.573 -9.704 1.00 0.00 H new ATOM 0 HA GLN A 43 12.083 1.966 -8.716 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.169 1.734 -10.929 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.586 1.040 -10.165 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.022 -0.747 -9.161 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.767 -0.123 -10.212 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.524 -1.864 -11.492 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.752 -2.464 -12.612 1.00 0.00 H new ATOM 584 N LEU A 44 14.973 0.903 -7.519 1.00 0.00 N ATOM 585 CA LEU A 44 15.585 0.179 -6.418 1.00 0.00 C ATOM 586 C LEU A 44 14.902 0.578 -5.108 1.00 0.00 C ATOM 587 O LEU A 44 14.627 -0.273 -4.263 1.00 0.00 O ATOM 588 CB LEU A 44 17.099 0.393 -6.412 1.00 0.00 C ATOM 589 CG LEU A 44 17.807 0.143 -5.078 1.00 0.00 C ATOM 590 CD1 LEU A 44 18.020 -1.353 -4.842 1.00 0.00 C ATOM 591 CD2 LEU A 44 19.117 0.930 -4.997 1.00 0.00 C ATOM 0 H LEU A 44 15.626 1.226 -8.233 1.00 0.00 H new ATOM 0 HA LEU A 44 15.439 -0.894 -6.540 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.541 -0.261 -7.164 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.302 1.418 -6.722 1.00 0.00 H new ATOM 0 HG LEU A 44 17.164 0.506 -4.276 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.525 -1.503 -3.888 1.00 0.00 H new ATOM 0 HD12 LEU A 44 17.055 -1.860 -4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.632 -1.764 -5.645 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.600 0.735 -4.040 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.778 0.621 -5.807 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.907 1.996 -5.087 1.00 0.00 H new ATOM 603 N HIS A 45 14.647 1.872 -4.981 1.00 0.00 N ATOM 604 CA HIS A 45 14.001 2.394 -3.789 1.00 0.00 C ATOM 605 C HIS A 45 12.507 2.068 -3.830 1.00 0.00 C ATOM 606 O HIS A 45 11.953 1.554 -2.859 1.00 0.00 O ATOM 607 CB HIS A 45 14.277 3.890 -3.633 1.00 0.00 C ATOM 608 CG HIS A 45 15.726 4.271 -3.825 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.127 5.556 -4.147 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.863 3.523 -3.737 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.448 5.569 -4.246 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.903 4.308 -3.992 1.00 0.00 N ATOM 0 H HIS A 45 14.876 2.574 -5.684 1.00 0.00 H new ATOM 0 HA HIS A 45 14.418 1.912 -2.905 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.669 4.438 -4.353 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.957 4.206 -2.640 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.910 2.470 -3.500 1.00 0.00 H new ATOM 0 HE1 HIS A 45 18.058 6.427 -4.486 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.880 4.017 -3.997 1.00 0.00 H new ATOM 620 N CYS A 46 11.897 2.379 -4.964 1.00 0.00 N ATOM 621 CA CYS A 46 10.478 2.126 -5.144 1.00 0.00 C ATOM 622 C CYS A 46 10.188 0.686 -4.714 1.00 0.00 C ATOM 623 O CYS A 46 9.173 0.418 -4.073 1.00 0.00 O ATOM 624 CB CYS A 46 10.034 2.391 -6.584 1.00 0.00 C ATOM 625 SG CYS A 46 10.213 4.169 -6.977 1.00 0.00 S ATOM 0 H CYS A 46 12.360 2.804 -5.767 1.00 0.00 H new ATOM 0 HA CYS A 46 9.903 2.813 -4.523 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.633 1.796 -7.273 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.997 2.084 -6.716 1.00 0.00 H new ATOM 0 HG CYS A 46 10.464 4.310 -8.245 1.00 0.00 H new ATOM 631 N GLN A 47 11.098 -0.203 -5.084 1.00 0.00 N ATOM 632 CA GLN A 47 10.954 -1.608 -4.744 1.00 0.00 C ATOM 633 C GLN A 47 10.973 -1.791 -3.225 1.00 0.00 C ATOM 634 O GLN A 47 10.029 -2.332 -2.650 1.00 0.00 O ATOM 635 CB GLN A 47 12.044 -2.448 -5.412 1.00 0.00 C ATOM 636 CG GLN A 47 11.863 -2.474 -6.931 1.00 0.00 C ATOM 637 CD GLN A 47 12.743 -3.551 -7.570 1.00 0.00 C ATOM 638 OE1 GLN A 47 12.286 -4.615 -7.952 1.00 0.00 O ATOM 639 NE2 GLN A 47 14.027 -3.216 -7.662 1.00 0.00 N ATOM 0 H GLN A 47 11.938 0.023 -5.616 1.00 0.00 H new ATOM 0 HA GLN A 47 9.992 -1.956 -5.120 1.00 0.00 H new ATOM 0 HB2 GLN A 47 13.024 -2.040 -5.166 1.00 0.00 H new ATOM 0 HB3 GLN A 47 12.015 -3.465 -5.021 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.817 -2.663 -7.173 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.115 -1.499 -7.348 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.343 -2.308 -7.322 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.696 -3.867 -8.073 1.00 0.00 H new ATOM 648 N LYS A 48 12.057 -1.331 -2.619 1.00 0.00 N ATOM 649 CA LYS A 48 12.211 -1.438 -1.178 1.00 0.00 C ATOM 650 C LYS A 48 10.981 -0.842 -0.492 1.00 0.00 C ATOM 651 O LYS A 48 10.298 -1.525 0.269 1.00 0.00 O ATOM 652 CB LYS A 48 13.531 -0.805 -0.732 1.00 0.00 C ATOM 653 CG LYS A 48 14.722 -1.676 -1.138 1.00 0.00 C ATOM 654 CD LYS A 48 16.045 -0.989 -0.796 1.00 0.00 C ATOM 655 CE LYS A 48 17.197 -1.996 -0.777 1.00 0.00 C ATOM 656 NZ LYS A 48 17.813 -2.054 0.567 1.00 0.00 N ATOM 0 H LYS A 48 12.837 -0.883 -3.099 1.00 0.00 H new ATOM 0 HA LYS A 48 12.268 -2.484 -0.878 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.632 0.185 -1.176 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.527 -0.670 0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.665 -2.637 -0.628 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.680 -1.880 -2.208 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.253 -0.207 -1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.966 -0.503 0.177 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.830 -2.983 -1.058 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.947 -1.713 -1.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.593 -2.742 0.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.181 -1.115 0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.098 -2.346 1.264 1.00 0.00 H new ATOM 670 N ALA A 49 10.734 0.426 -0.788 1.00 0.00 N ATOM 671 CA ALA A 49 9.598 1.122 -0.209 1.00 0.00 C ATOM 672 C ALA A 49 8.393 0.180 -0.172 1.00 0.00 C ATOM 673 O ALA A 49 7.997 -0.286 0.895 1.00 0.00 O ATOM 674 CB ALA A 49 9.317 2.396 -1.009 1.00 0.00 C ATOM 0 H ALA A 49 11.302 0.989 -1.421 1.00 0.00 H new ATOM 0 HA ALA A 49 9.814 1.422 0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.465 2.918 -0.574 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.193 3.044 -0.980 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.093 2.134 -2.043 1.00 0.00 H new ATOM 680 N ALA A 50 7.844 -0.074 -1.351 1.00 0.00 N ATOM 681 CA ALA A 50 6.693 -0.953 -1.467 1.00 0.00 C ATOM 682 C ALA A 50 6.904 -2.182 -0.581 1.00 0.00 C ATOM 683 O ALA A 50 6.136 -2.419 0.350 1.00 0.00 O ATOM 684 CB ALA A 50 6.479 -1.322 -2.936 1.00 0.00 C ATOM 0 H ALA A 50 8.175 0.314 -2.234 1.00 0.00 H new ATOM 0 HA ALA A 50 5.789 -0.450 -1.122 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.616 -1.981 -3.023 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.304 -0.416 -3.517 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.365 -1.831 -3.316 1.00 0.00 H new ATOM 690 N ILE A 51 7.947 -2.932 -0.903 1.00 0.00 N ATOM 691 CA ILE A 51 8.269 -4.131 -0.149 1.00 0.00 C ATOM 692 C ILE A 51 8.170 -3.828 1.348 1.00 0.00 C ATOM 693 O ILE A 51 7.418 -4.482 2.069 1.00 0.00 O ATOM 694 CB ILE A 51 9.629 -4.685 -0.576 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.583 -5.205 -2.014 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.119 -5.753 0.404 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.940 -5.770 -2.437 1.00 0.00 C ATOM 0 H ILE A 51 8.581 -2.732 -1.677 1.00 0.00 H new ATOM 0 HA ILE A 51 7.549 -4.921 -0.364 1.00 0.00 H new ATOM 0 HB ILE A 51 10.352 -3.870 -0.552 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.820 -5.979 -2.100 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.296 -4.397 -2.687 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.088 -6.130 0.077 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.216 -5.317 1.398 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.402 -6.574 0.436 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.879 -6.133 -3.463 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.696 -4.987 -2.373 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.213 -6.593 -1.777 1.00 0.00 H new ATOM 709 N ASN A 52 8.941 -2.837 1.770 1.00 0.00 N ATOM 710 CA ASN A 52 8.950 -2.439 3.168 1.00 0.00 C ATOM 711 C ASN A 52 7.510 -2.262 3.653 1.00 0.00 C ATOM 712 O ASN A 52 7.212 -2.498 4.823 1.00 0.00 O ATOM 713 CB ASN A 52 9.680 -1.108 3.357 1.00 0.00 C ATOM 714 CG ASN A 52 11.127 -1.334 3.800 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.452 -1.327 4.976 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.975 -1.533 2.795 1.00 0.00 N ATOM 0 H ASN A 52 9.564 -2.298 1.169 1.00 0.00 H new ATOM 0 HA ASN A 52 9.463 -3.215 3.736 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.665 -0.545 2.423 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.158 -0.505 4.100 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.964 -1.692 2.986 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.636 -1.526 1.833 1.00 0.00 H new ATOM 723 N THR A 53 6.655 -1.849 2.729 1.00 0.00 N ATOM 724 CA THR A 53 5.253 -1.638 3.048 1.00 0.00 C ATOM 725 C THR A 53 4.392 -2.735 2.419 1.00 0.00 C ATOM 726 O THR A 53 3.214 -2.519 2.137 1.00 0.00 O ATOM 727 CB THR A 53 4.872 -0.229 2.590 1.00 0.00 C ATOM 728 OG1 THR A 53 5.543 -0.074 1.343 1.00 0.00 O ATOM 729 CG2 THR A 53 5.479 0.860 3.478 1.00 0.00 C ATOM 0 H THR A 53 6.906 -1.655 1.760 1.00 0.00 H new ATOM 0 HA THR A 53 5.077 -1.706 4.121 1.00 0.00 H new ATOM 0 HB THR A 53 3.786 -0.131 2.586 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.479 0.169 1.503 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.177 1.840 3.109 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.126 0.733 4.502 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.566 0.783 3.457 1.00 0.00 H new ATOM 737 N SER A 54 5.013 -3.888 2.217 1.00 0.00 N ATOM 738 CA SER A 54 4.318 -5.019 1.627 1.00 0.00 C ATOM 739 C SER A 54 3.475 -4.553 0.438 1.00 0.00 C ATOM 740 O SER A 54 2.462 -5.169 0.112 1.00 0.00 O ATOM 741 CB SER A 54 3.436 -5.724 2.659 1.00 0.00 C ATOM 742 OG SER A 54 3.820 -7.082 2.851 1.00 0.00 O ATOM 0 H SER A 54 5.990 -4.063 2.452 1.00 0.00 H new ATOM 0 HA SER A 54 5.063 -5.734 1.278 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.495 -5.193 3.609 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.396 -5.684 2.335 1.00 0.00 H new ATOM 0 HG SER A 54 3.234 -7.496 3.518 1.00 0.00 H new ATOM 748 N ASN A 55 3.925 -3.469 -0.177 1.00 0.00 N ATOM 749 CA ASN A 55 3.225 -2.913 -1.322 1.00 0.00 C ATOM 750 C ASN A 55 1.758 -2.683 -0.955 1.00 0.00 C ATOM 751 O ASN A 55 0.873 -2.830 -1.796 1.00 0.00 O ATOM 752 CB ASN A 55 3.269 -3.872 -2.513 1.00 0.00 C ATOM 753 CG ASN A 55 4.181 -5.066 -2.223 1.00 0.00 C ATOM 754 OD1 ASN A 55 3.743 -6.198 -2.094 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.469 -4.752 -2.127 1.00 0.00 N ATOM 0 H ASN A 55 4.766 -2.961 0.096 1.00 0.00 H new ATOM 0 HA ASN A 55 3.713 -1.977 -1.594 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.262 -4.225 -2.738 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.626 -3.343 -3.397 1.00 0.00 H new ATOM 0 HD21 ASN A 55 6.158 -5.479 -1.935 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.768 -3.784 -2.246 1.00 0.00 H new ATOM 762 N ALA A 56 1.545 -2.325 0.303 1.00 0.00 N ATOM 763 CA ALA A 56 0.200 -2.073 0.792 1.00 0.00 C ATOM 764 C ALA A 56 -0.517 -1.123 -0.168 1.00 0.00 C ATOM 765 O ALA A 56 -1.674 -1.347 -0.521 1.00 0.00 O ATOM 766 CB ALA A 56 0.270 -1.519 2.217 1.00 0.00 C ATOM 0 H ALA A 56 2.281 -2.203 0.998 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.374 -2.999 0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.739 -1.330 2.584 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.762 -2.244 2.865 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.837 -0.588 2.218 1.00 0.00 H new ATOM 772 N GLY A 57 0.199 -0.081 -0.565 1.00 0.00 N ATOM 773 CA GLY A 57 -0.355 0.904 -1.478 1.00 0.00 C ATOM 774 C GLY A 57 0.729 1.863 -1.974 1.00 0.00 C ATOM 775 O GLY A 57 1.718 2.099 -1.282 1.00 0.00 O ATOM 0 H GLY A 57 1.158 0.102 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.815 0.399 -2.327 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.142 1.467 -0.977 1.00 0.00 H new ATOM 779 N VAL A 58 0.507 2.389 -3.169 1.00 0.00 N ATOM 780 CA VAL A 58 1.453 3.317 -3.766 1.00 0.00 C ATOM 781 C VAL A 58 1.830 4.386 -2.739 1.00 0.00 C ATOM 782 O VAL A 58 3.006 4.710 -2.577 1.00 0.00 O ATOM 783 CB VAL A 58 0.869 3.904 -5.053 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.741 5.046 -5.579 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.685 2.819 -6.116 1.00 0.00 C ATOM 0 H VAL A 58 -0.314 2.191 -3.741 1.00 0.00 H new ATOM 0 HA VAL A 58 2.370 2.799 -4.047 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.114 4.313 -4.819 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.304 5.446 -6.494 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.798 5.835 -4.829 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.743 4.672 -5.789 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.269 3.263 -7.020 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.650 2.366 -6.345 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.005 2.054 -5.741 1.00 0.00 H new ATOM 795 N GLU A 59 0.810 4.905 -2.071 1.00 0.00 N ATOM 796 CA GLU A 59 1.020 5.931 -1.063 1.00 0.00 C ATOM 797 C GLU A 59 1.966 5.420 0.025 1.00 0.00 C ATOM 798 O GLU A 59 2.883 6.129 0.439 1.00 0.00 O ATOM 799 CB GLU A 59 -0.310 6.389 -0.462 1.00 0.00 C ATOM 800 CG GLU A 59 -0.677 5.549 0.763 1.00 0.00 C ATOM 801 CD GLU A 59 -2.021 5.989 1.347 1.00 0.00 C ATOM 802 OE1 GLU A 59 -3.047 5.678 0.705 1.00 0.00 O ATOM 803 OE2 GLU A 59 -1.991 6.625 2.423 1.00 0.00 O ATOM 0 H GLU A 59 -0.164 4.634 -2.208 1.00 0.00 H new ATOM 0 HA GLU A 59 1.481 6.795 -1.542 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.243 7.440 -0.180 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.098 6.310 -1.211 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.724 4.496 0.485 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.101 5.644 1.520 1.00 0.00 H new ATOM 810 N GLU A 60 1.712 4.194 0.458 1.00 0.00 N ATOM 811 CA GLU A 60 2.530 3.580 1.491 1.00 0.00 C ATOM 812 C GLU A 60 3.977 3.446 1.011 1.00 0.00 C ATOM 813 O GLU A 60 4.908 3.813 1.726 1.00 0.00 O ATOM 814 CB GLU A 60 1.961 2.222 1.906 1.00 0.00 C ATOM 815 CG GLU A 60 1.132 2.343 3.186 1.00 0.00 C ATOM 816 CD GLU A 60 1.349 1.133 4.097 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.530 0.769 4.284 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.330 0.600 4.585 1.00 0.00 O ATOM 0 H GLU A 60 0.951 3.609 0.113 1.00 0.00 H new ATOM 0 HA GLU A 60 2.517 4.225 2.370 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.341 1.823 1.103 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.776 1.515 2.061 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.406 3.255 3.716 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.075 2.427 2.932 1.00 0.00 H new ATOM 825 N ALA A 61 4.120 2.917 -0.195 1.00 0.00 N ATOM 826 CA ALA A 61 5.438 2.730 -0.778 1.00 0.00 C ATOM 827 C ALA A 61 6.202 4.054 -0.737 1.00 0.00 C ATOM 828 O ALA A 61 7.310 4.119 -0.207 1.00 0.00 O ATOM 829 CB ALA A 61 5.294 2.183 -2.200 1.00 0.00 C ATOM 0 H ALA A 61 3.345 2.612 -0.784 1.00 0.00 H new ATOM 0 HA ALA A 61 6.011 2.001 -0.205 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.282 2.043 -2.638 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.771 1.227 -2.171 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.726 2.889 -2.806 1.00 0.00 H new ATOM 835 N MET A 62 5.581 5.077 -1.305 1.00 0.00 N ATOM 836 CA MET A 62 6.189 6.397 -1.340 1.00 0.00 C ATOM 837 C MET A 62 6.480 6.904 0.074 1.00 0.00 C ATOM 838 O MET A 62 7.595 7.333 0.367 1.00 0.00 O ATOM 839 CB MET A 62 5.249 7.373 -2.050 1.00 0.00 C ATOM 840 CG MET A 62 6.038 8.377 -2.894 1.00 0.00 C ATOM 841 SD MET A 62 5.147 9.920 -2.997 1.00 0.00 S ATOM 842 CE MET A 62 3.529 9.316 -3.446 1.00 0.00 C ATOM 0 H MET A 62 4.663 5.019 -1.745 1.00 0.00 H new ATOM 0 HA MET A 62 7.132 6.328 -1.882 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.558 6.820 -2.687 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.647 7.905 -1.313 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.020 8.544 -2.452 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.202 7.975 -3.894 1.00 0.00 H new ATOM 0 HE1 MET A 62 3.071 9.999 -4.161 1.00 0.00 H new ATOM 0 HE2 MET A 62 3.622 8.328 -3.897 1.00 0.00 H new ATOM 0 HE3 MET A 62 2.905 9.251 -2.555 1.00 0.00 H new ATOM 852 N ASN A 63 5.457 6.838 0.914 1.00 0.00 N ATOM 853 CA ASN A 63 5.589 7.286 2.290 1.00 0.00 C ATOM 854 C ASN A 63 6.887 6.731 2.880 1.00 0.00 C ATOM 855 O ASN A 63 7.579 7.422 3.626 1.00 0.00 O ATOM 856 CB ASN A 63 4.427 6.780 3.147 1.00 0.00 C ATOM 857 CG ASN A 63 3.655 7.947 3.768 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.188 9.018 4.011 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.375 7.681 4.011 1.00 0.00 N ATOM 0 H ASN A 63 4.534 6.481 0.668 1.00 0.00 H new ATOM 0 HA ASN A 63 5.591 8.376 2.291 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.754 6.179 2.536 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.808 6.130 3.935 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.776 8.395 4.425 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.993 6.763 3.783 1.00 0.00 H new ATOM 866 N TRP A 64 7.179 5.489 2.523 1.00 0.00 N ATOM 867 CA TRP A 64 8.382 4.834 3.007 1.00 0.00 C ATOM 868 C TRP A 64 9.587 5.529 2.371 1.00 0.00 C ATOM 869 O TRP A 64 10.597 5.759 3.035 1.00 0.00 O ATOM 870 CB TRP A 64 8.340 3.331 2.724 1.00 0.00 C ATOM 871 CG TRP A 64 9.529 2.557 3.295 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.576 1.826 4.417 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.851 2.465 2.722 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.826 1.272 4.608 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.626 1.674 3.544 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.374 3.033 1.547 1.00 0.00 C ATOM 877 CZ2 TRP A 64 12.968 1.378 3.281 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.717 2.728 1.297 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.511 1.933 2.116 1.00 0.00 C ATOM 0 H TRP A 64 6.603 4.919 1.904 1.00 0.00 H new ATOM 0 HA TRP A 64 8.461 4.923 4.090 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.419 2.919 3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.302 3.176 1.646 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.741 1.688 5.088 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.110 0.677 5.386 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.786 3.656 0.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.553 0.755 3.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.168 3.139 0.406 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.542 1.744 1.855 1.00 0.00 H new ATOM 890 N LEU A 65 9.442 5.843 1.092 1.00 0.00 N ATOM 891 CA LEU A 65 10.507 6.507 0.359 1.00 0.00 C ATOM 892 C LEU A 65 10.773 7.877 0.985 1.00 0.00 C ATOM 893 O LEU A 65 11.926 8.267 1.167 1.00 0.00 O ATOM 894 CB LEU A 65 10.173 6.566 -1.133 1.00 0.00 C ATOM 895 CG LEU A 65 10.484 5.304 -1.940 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.351 4.987 -2.919 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.835 5.425 -2.647 1.00 0.00 C ATOM 0 H LEU A 65 8.603 5.650 0.544 1.00 0.00 H new ATOM 0 HA LEU A 65 11.434 5.938 0.432 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.111 6.789 -1.239 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.719 7.400 -1.575 1.00 0.00 H new ATOM 0 HG LEU A 65 10.557 4.465 -1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.597 4.086 -3.480 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.425 4.829 -2.365 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.223 5.821 -3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.032 4.515 -3.213 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.815 6.278 -3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.622 5.569 -1.906 1.00 0.00 H new ATOM 909 N LEU A 66 9.688 8.571 1.296 1.00 0.00 N ATOM 910 CA LEU A 66 9.791 9.890 1.898 1.00 0.00 C ATOM 911 C LEU A 66 10.370 9.759 3.308 1.00 0.00 C ATOM 912 O LEU A 66 10.715 10.759 3.936 1.00 0.00 O ATOM 913 CB LEU A 66 8.439 10.606 1.853 1.00 0.00 C ATOM 914 CG LEU A 66 7.697 10.554 0.515 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.353 11.279 0.606 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.569 11.103 -0.616 1.00 0.00 C ATOM 0 H LEU A 66 8.734 8.245 1.143 1.00 0.00 H new ATOM 0 HA LEU A 66 10.477 10.516 1.328 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.796 10.174 2.620 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.595 11.651 2.119 1.00 0.00 H new ATOM 0 HG LEU A 66 7.485 9.511 0.281 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.846 11.228 -0.357 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.734 10.804 1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.520 12.323 0.873 1.00 0.00 H new ATOM 0 HD21 LEU A 66 8.019 11.055 -1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.832 12.139 -0.402 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.478 10.507 -0.697 1.00 0.00 H new ATOM 928 N SER A 67 10.461 8.518 3.763 1.00 0.00 N ATOM 929 CA SER A 67 10.993 8.244 5.087 1.00 0.00 C ATOM 930 C SER A 67 12.287 7.436 4.974 1.00 0.00 C ATOM 931 O SER A 67 12.957 7.186 5.975 1.00 0.00 O ATOM 932 CB SER A 67 9.973 7.495 5.946 1.00 0.00 C ATOM 933 OG SER A 67 9.447 8.314 6.987 1.00 0.00 O ATOM 0 H SER A 67 10.175 7.691 3.238 1.00 0.00 H new ATOM 0 HA SER A 67 11.208 9.196 5.573 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.157 7.142 5.315 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.443 6.613 6.381 1.00 0.00 H new ATOM 0 HG SER A 67 8.798 7.800 7.512 1.00 0.00 H new ATOM 939 N HIS A 68 12.600 7.050 3.746 1.00 0.00 N ATOM 940 CA HIS A 68 13.802 6.275 3.488 1.00 0.00 C ATOM 941 C HIS A 68 14.560 6.881 2.306 1.00 0.00 C ATOM 942 O HIS A 68 15.381 6.212 1.681 1.00 0.00 O ATOM 943 CB HIS A 68 13.462 4.798 3.280 1.00 0.00 C ATOM 944 CG HIS A 68 13.176 4.047 4.559 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.003 3.049 5.043 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.148 4.161 5.448 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.486 2.588 6.173 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.336 3.279 6.422 1.00 0.00 N ATOM 0 H HIS A 68 12.042 7.259 2.918 1.00 0.00 H new ATOM 0 HA HIS A 68 14.459 6.318 4.356 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.593 4.724 2.626 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.291 4.314 2.764 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.321 4.852 5.372 1.00 0.00 H new ATOM 0 HE1 HIS A 68 13.902 1.804 6.788 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.722 3.141 7.225 1.00 0.00 H new ATOM 956 N MET A 69 14.258 8.142 2.034 1.00 0.00 N ATOM 957 CA MET A 69 14.900 8.846 0.937 1.00 0.00 C ATOM 958 C MET A 69 16.336 9.233 1.300 1.00 0.00 C ATOM 959 O MET A 69 17.239 9.129 0.472 1.00 0.00 O ATOM 960 CB MET A 69 14.101 10.107 0.602 1.00 0.00 C ATOM 961 CG MET A 69 13.315 9.927 -0.699 1.00 0.00 C ATOM 962 SD MET A 69 14.359 10.295 -2.099 1.00 0.00 S ATOM 963 CE MET A 69 13.451 9.461 -3.390 1.00 0.00 C ATOM 0 H MET A 69 13.577 8.695 2.555 1.00 0.00 H new ATOM 0 HA MET A 69 14.929 8.183 0.072 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.415 10.335 1.418 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.777 10.957 0.508 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.944 8.905 -0.771 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.445 10.583 -0.701 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.100 9.311 -4.253 1.00 0.00 H new ATOM 0 HE2 MET A 69 13.104 8.495 -3.025 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.594 10.068 -3.682 1.00 0.00 H new ATOM 973 N ASP A 70 16.501 9.673 2.539 1.00 0.00 N ATOM 974 CA ASP A 70 17.810 10.076 3.022 1.00 0.00 C ATOM 975 C ASP A 70 18.365 8.990 3.945 1.00 0.00 C ATOM 976 O ASP A 70 18.624 9.242 5.121 1.00 0.00 O ATOM 977 CB ASP A 70 17.726 11.378 3.821 1.00 0.00 C ATOM 978 CG ASP A 70 19.075 11.993 4.200 1.00 0.00 C ATOM 979 OD1 ASP A 70 20.095 11.478 3.694 1.00 0.00 O ATOM 980 OD2 ASP A 70 19.055 12.964 4.987 1.00 0.00 O ATOM 0 H ASP A 70 15.749 9.759 3.223 1.00 0.00 H new ATOM 0 HA ASP A 70 18.457 10.225 2.157 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.162 12.107 3.240 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.160 11.191 4.733 1.00 0.00 H new ATOM 985 N ASP A 71 18.533 7.804 3.378 1.00 0.00 N ATOM 986 CA ASP A 71 19.052 6.679 4.135 1.00 0.00 C ATOM 987 C ASP A 71 20.154 5.990 3.327 1.00 0.00 C ATOM 988 O ASP A 71 20.172 6.074 2.100 1.00 0.00 O ATOM 989 CB ASP A 71 17.956 5.649 4.414 1.00 0.00 C ATOM 990 CG ASP A 71 17.290 5.768 5.786 1.00 0.00 C ATOM 991 OD1 ASP A 71 16.711 6.845 6.044 1.00 0.00 O ATOM 992 OD2 ASP A 71 17.376 4.779 6.546 1.00 0.00 O ATOM 0 H ASP A 71 18.318 7.598 2.402 1.00 0.00 H new ATOM 0 HA ASP A 71 19.438 7.059 5.081 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.189 5.740 3.645 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.384 4.651 4.320 1.00 0.00 H new ATOM 997 N PRO A 72 21.068 5.307 4.066 1.00 0.00 N ATOM 998 CA PRO A 72 22.170 4.604 3.431 1.00 0.00 C ATOM 999 C PRO A 72 21.687 3.312 2.770 1.00 0.00 C ATOM 1000 O PRO A 72 22.218 2.902 1.738 1.00 0.00 O ATOM 1001 CB PRO A 72 23.176 4.363 4.544 1.00 0.00 C ATOM 1002 CG PRO A 72 22.406 4.522 5.844 1.00 0.00 C ATOM 1003 CD PRO A 72 21.078 5.186 5.521 1.00 0.00 C ATOM 0 HA PRO A 72 22.623 5.175 2.621 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.612 3.367 4.468 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.999 5.076 4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.243 3.551 6.312 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.973 5.127 6.552 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.239 4.586 5.874 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.996 6.162 6.000 1.00 0.00 H new ATOM 1011 N ASP A 73 20.687 2.705 3.391 1.00 0.00 N ATOM 1012 CA ASP A 73 20.127 1.467 2.876 1.00 0.00 C ATOM 1013 C ASP A 73 19.493 1.729 1.509 1.00 0.00 C ATOM 1014 O ASP A 73 19.588 0.898 0.607 1.00 0.00 O ATOM 1015 CB ASP A 73 19.039 0.926 3.806 1.00 0.00 C ATOM 1016 CG ASP A 73 19.342 1.056 5.300 1.00 0.00 C ATOM 1017 OD1 ASP A 73 20.544 1.031 5.640 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.363 1.178 6.068 1.00 0.00 O ATOM 0 H ASP A 73 20.250 3.047 4.247 1.00 0.00 H new ATOM 0 HA ASP A 73 20.933 0.737 2.801 1.00 0.00 H new ATOM 0 HB2 ASP A 73 18.107 1.449 3.593 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.874 -0.126 3.574 1.00 0.00 H new ATOM 1023 N ILE A 74 18.860 2.888 1.398 1.00 0.00 N ATOM 1024 CA ILE A 74 18.210 3.270 0.156 1.00 0.00 C ATOM 1025 C ILE A 74 19.154 2.990 -1.015 1.00 0.00 C ATOM 1026 O ILE A 74 18.705 2.743 -2.134 1.00 0.00 O ATOM 1027 CB ILE A 74 17.731 4.721 0.226 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.477 4.926 -0.627 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.852 5.688 -0.160 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.265 4.238 0.003 1.00 0.00 C ATOM 0 H ILE A 74 18.784 3.575 2.148 1.00 0.00 H new ATOM 0 HA ILE A 74 17.314 2.671 -0.005 1.00 0.00 H new ATOM 0 HB ILE A 74 17.458 4.941 1.258 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.278 5.992 -0.736 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.645 4.529 -1.628 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.485 6.713 -0.102 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.691 5.564 0.524 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.180 5.477 -1.178 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.388 4.400 -0.624 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.457 3.169 0.089 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.084 4.655 0.994 1.00 0.00 H new ATOM 1042 N ASP A 75 20.444 3.038 -0.719 1.00 0.00 N ATOM 1043 CA ASP A 75 21.455 2.793 -1.733 1.00 0.00 C ATOM 1044 C ASP A 75 21.773 1.297 -1.779 1.00 0.00 C ATOM 1045 O ASP A 75 22.011 0.742 -2.850 1.00 0.00 O ATOM 1046 CB ASP A 75 22.750 3.542 -1.413 1.00 0.00 C ATOM 1047 CG ASP A 75 23.193 4.551 -2.474 1.00 0.00 C ATOM 1048 OD1 ASP A 75 22.682 4.442 -3.609 1.00 0.00 O ATOM 1049 OD2 ASP A 75 24.032 5.409 -2.125 1.00 0.00 O ATOM 0 H ASP A 75 20.813 3.243 0.210 1.00 0.00 H new ATOM 0 HA ASP A 75 21.064 3.141 -2.689 1.00 0.00 H new ATOM 0 HB2 ASP A 75 22.624 4.066 -0.465 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.548 2.813 -1.271 1.00 0.00 H new ATOM 1054 N ALA A 76 21.766 0.687 -0.603 1.00 0.00 N ATOM 1055 CA ALA A 76 22.051 -0.734 -0.495 1.00 0.00 C ATOM 1056 C ALA A 76 21.191 -1.500 -1.502 1.00 0.00 C ATOM 1057 O ALA A 76 20.050 -1.121 -1.765 1.00 0.00 O ATOM 1058 CB ALA A 76 21.813 -1.195 0.944 1.00 0.00 C ATOM 0 H ALA A 76 21.567 1.151 0.284 1.00 0.00 H new ATOM 0 HA ALA A 76 23.096 -0.935 -0.733 1.00 0.00 H new ATOM 0 HB1 ALA A 76 22.027 -2.261 1.025 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.468 -0.641 1.616 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.774 -1.012 1.218 1.00 0.00 H new ATOM 1064 N PRO A 77 21.785 -2.592 -2.053 1.00 0.00 N ATOM 1065 CA PRO A 77 21.086 -3.414 -3.025 1.00 0.00 C ATOM 1066 C PRO A 77 20.030 -4.289 -2.345 1.00 0.00 C ATOM 1067 O PRO A 77 20.157 -4.618 -1.167 1.00 0.00 O ATOM 1068 CB PRO A 77 22.174 -4.223 -3.712 1.00 0.00 C ATOM 1069 CG PRO A 77 23.380 -4.168 -2.788 1.00 0.00 C ATOM 1070 CD PRO A 77 23.134 -3.071 -1.765 1.00 0.00 C ATOM 0 HA PRO A 77 20.529 -2.823 -3.752 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.852 -5.252 -3.874 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.412 -3.806 -4.690 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.524 -5.128 -2.291 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.287 -3.963 -3.356 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.209 -3.454 -0.747 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.867 -2.270 -1.859 1.00 0.00 H new ATOM 1078 N ILE A 78 19.013 -4.640 -3.118 1.00 0.00 N ATOM 1079 CA ILE A 78 17.936 -5.470 -2.605 1.00 0.00 C ATOM 1080 C ILE A 78 18.428 -6.913 -2.472 1.00 0.00 C ATOM 1081 O ILE A 78 18.269 -7.532 -1.422 1.00 0.00 O ATOM 1082 CB ILE A 78 16.686 -5.325 -3.476 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.920 -4.047 -3.127 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.801 -6.569 -3.376 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.878 -3.722 -4.199 1.00 0.00 C ATOM 0 H ILE A 78 18.912 -4.365 -4.095 1.00 0.00 H new ATOM 0 HA ILE A 78 17.643 -5.139 -1.609 1.00 0.00 H new ATOM 0 HB ILE A 78 17.002 -5.237 -4.515 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.429 -4.166 -2.161 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.618 -3.216 -3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.920 -6.440 -4.004 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.361 -7.442 -3.711 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.491 -6.713 -2.341 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.348 -2.809 -3.926 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.375 -3.580 -5.159 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.167 -4.545 -4.277 1.00 0.00 H new