USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 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 114:sc= 1.27 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -7.84! C(o=-6.6!,f=-12!) USER MOD Single : A 29 ASN : amide:sc= 0.067 K(o=0.067,f=-10!) USER MOD Single : A 35 GLN :FLIP amide:sc= -5.47! C(o=-6.1!,f=-5.5!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 163:sc= -3.81! (180deg=-4.74!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.54) USER MOD Single : A 46 CYS SG : rot 150:sc= -6.55! USER MOD Single : A 47 GLN : amide:sc= -0.921 K(o=-0.92,f=-3.6!) USER MOD Single : A 48 LYS NZ :NH3+ 172:sc= 0.369 (180deg=0.334) USER MOD Single : A 52 ASN : amide:sc= -6.2! C(o=-6.2!,f=-6.6!) USER MOD Single : A 53 THR OG1 : rot -34:sc= 1.19 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.29! C(o=-2.3!,f=-2.6!) USER MOD Single : A 62 MET CE :methyl -141:sc= -8.22! (180deg=-10.6!) USER MOD Single : A 63 ASN : amide:sc= -0.036 X(o=-0.036,f=-0.22) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -7.79! C(o=-7.8!,f=-9.4!) USER MOD Single : A 69 MET CE :methyl -134:sc= -1.42 (180deg=-4.27!) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.545 -6.223 -4.231 1.00 0.00 N ATOM 351 CA ALA A 28 8.361 -4.883 -4.762 1.00 0.00 C ATOM 352 C ALA A 28 7.400 -4.937 -5.951 1.00 0.00 C ATOM 353 O ALA A 28 7.827 -5.103 -7.092 1.00 0.00 O ATOM 354 CB ALA A 28 9.721 -4.291 -5.138 1.00 0.00 C ATOM 0 HA ALA A 28 7.918 -4.230 -4.010 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.583 -3.286 -5.536 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.356 -4.246 -4.253 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.195 -4.918 -5.893 1.00 0.00 H new ATOM 360 N ASN A 29 6.119 -4.795 -5.642 1.00 0.00 N ATOM 361 CA ASN A 29 5.094 -4.826 -6.671 1.00 0.00 C ATOM 362 C ASN A 29 5.592 -4.071 -7.905 1.00 0.00 C ATOM 363 O ASN A 29 6.324 -3.090 -7.784 1.00 0.00 O ATOM 364 CB ASN A 29 3.809 -4.148 -6.190 1.00 0.00 C ATOM 365 CG ASN A 29 2.598 -4.641 -6.984 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.658 -4.864 -8.182 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.498 -4.797 -6.252 1.00 0.00 N ATOM 0 H ASN A 29 5.768 -4.658 -4.694 1.00 0.00 H new ATOM 0 HA ASN A 29 4.885 -5.870 -6.906 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.661 -4.353 -5.130 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.902 -3.067 -6.296 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.636 -5.122 -6.690 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.517 -4.592 -5.253 1.00 0.00 H new ATOM 374 N GLU A 30 5.176 -4.558 -9.065 1.00 0.00 N ATOM 375 CA GLU A 30 5.572 -3.941 -10.320 1.00 0.00 C ATOM 376 C GLU A 30 4.689 -2.728 -10.617 1.00 0.00 C ATOM 377 O GLU A 30 5.096 -1.822 -11.342 1.00 0.00 O ATOM 378 CB GLU A 30 5.518 -4.952 -11.468 1.00 0.00 C ATOM 379 CG GLU A 30 6.915 -5.484 -11.795 1.00 0.00 C ATOM 380 CD GLU A 30 7.124 -5.581 -13.308 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.118 -5.830 -14.005 1.00 0.00 O ATOM 382 OE2 GLU A 30 8.287 -5.404 -13.732 1.00 0.00 O ATOM 0 H GLU A 30 4.569 -5.372 -9.162 1.00 0.00 H new ATOM 0 HA GLU A 30 6.603 -3.601 -10.226 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.863 -5.780 -11.197 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.088 -4.481 -12.352 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.669 -4.827 -11.361 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.049 -6.466 -11.342 1.00 0.00 H new ATOM 389 N GLU A 31 3.496 -2.749 -10.041 1.00 0.00 N ATOM 390 CA GLU A 31 2.552 -1.661 -10.234 1.00 0.00 C ATOM 391 C GLU A 31 2.915 -0.477 -9.336 1.00 0.00 C ATOM 392 O GLU A 31 3.039 0.651 -9.810 1.00 0.00 O ATOM 393 CB GLU A 31 1.118 -2.127 -9.974 1.00 0.00 C ATOM 394 CG GLU A 31 0.448 -2.588 -11.270 1.00 0.00 C ATOM 395 CD GLU A 31 1.211 -3.756 -11.898 1.00 0.00 C ATOM 396 OE1 GLU A 31 1.406 -4.759 -11.177 1.00 0.00 O ATOM 397 OE2 GLU A 31 1.583 -3.619 -13.083 1.00 0.00 O ATOM 0 H GLU A 31 3.161 -3.502 -9.440 1.00 0.00 H new ATOM 0 HA GLU A 31 2.611 -1.335 -11.272 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.122 -2.944 -9.252 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.542 -1.314 -9.532 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.579 -2.889 -11.065 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.403 -1.758 -11.975 1.00 0.00 H new ATOM 404 N ILE A 32 3.075 -0.774 -8.055 1.00 0.00 N ATOM 405 CA ILE A 32 3.421 0.252 -7.086 1.00 0.00 C ATOM 406 C ILE A 32 4.774 0.862 -7.458 1.00 0.00 C ATOM 407 O ILE A 32 4.998 2.055 -7.256 1.00 0.00 O ATOM 408 CB ILE A 32 3.371 -0.314 -5.665 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.058 -1.058 -5.418 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.612 0.785 -4.629 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.893 -1.401 -3.936 1.00 0.00 C ATOM 0 H ILE A 32 2.971 -1.711 -7.665 1.00 0.00 H new ATOM 0 HA ILE A 32 2.689 1.060 -7.108 1.00 0.00 H new ATOM 0 HB ILE A 32 4.177 -1.040 -5.557 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.220 -0.444 -5.748 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.037 -1.972 -6.011 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.571 0.356 -3.628 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.593 1.231 -4.793 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.844 1.552 -4.727 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.951 -1.930 -3.788 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.720 -2.035 -3.615 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.890 -0.483 -3.348 1.00 0.00 H new ATOM 423 N VAL A 33 5.642 0.016 -7.994 1.00 0.00 N ATOM 424 CA VAL A 33 6.967 0.457 -8.395 1.00 0.00 C ATOM 425 C VAL A 33 6.867 1.217 -9.719 1.00 0.00 C ATOM 426 O VAL A 33 7.549 2.222 -9.915 1.00 0.00 O ATOM 427 CB VAL A 33 7.919 -0.739 -8.463 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.177 -0.395 -9.262 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.279 -1.233 -7.060 1.00 0.00 C ATOM 0 H VAL A 33 5.453 -0.973 -8.160 1.00 0.00 H new ATOM 0 HA VAL A 33 7.381 1.143 -7.656 1.00 0.00 H new ATOM 0 HB VAL A 33 7.404 -1.547 -8.982 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.836 -1.263 -9.294 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.898 -0.113 -10.277 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.695 0.437 -8.785 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.957 -2.083 -7.136 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.765 -0.430 -6.505 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.372 -1.537 -6.538 1.00 0.00 H new ATOM 439 N ALA A 34 6.012 0.708 -10.594 1.00 0.00 N ATOM 440 CA ALA A 34 5.815 1.326 -11.894 1.00 0.00 C ATOM 441 C ALA A 34 5.242 2.732 -11.704 1.00 0.00 C ATOM 442 O ALA A 34 5.560 3.644 -12.466 1.00 0.00 O ATOM 443 CB ALA A 34 4.908 0.439 -12.749 1.00 0.00 C ATOM 0 H ALA A 34 5.448 -0.125 -10.428 1.00 0.00 H new ATOM 0 HA ALA A 34 6.765 1.425 -12.419 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.760 0.903 -13.724 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.372 -0.539 -12.879 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.944 0.320 -12.254 1.00 0.00 H new ATOM 449 N GLN A 35 4.409 2.864 -10.682 1.00 0.00 N ATOM 450 CA GLN A 35 3.789 4.143 -10.382 1.00 0.00 C ATOM 451 C GLN A 35 4.820 5.106 -9.790 1.00 0.00 C ATOM 452 O GLN A 35 4.894 6.267 -10.191 1.00 0.00 O ATOM 453 CB GLN A 35 2.598 3.967 -9.438 1.00 0.00 C ATOM 454 CG GLN A 35 1.389 3.395 -10.182 1.00 0.00 C ATOM 455 CD GLN A 35 0.231 3.123 -9.219 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.229 1.894 -8.710 1.00 0.00 O flip ATOM 457 NE2 GLN A 35 -0.604 3.972 -8.956 1.00 0.00 N flip ATOM 0 H GLN A 35 4.149 2.106 -10.051 1.00 0.00 H new ATOM 0 HA GLN A 35 3.413 4.570 -11.312 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.873 3.302 -8.619 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.336 4.928 -8.995 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.068 4.095 -10.954 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.672 2.471 -10.687 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.543 4.897 -9.383 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.363 3.758 -8.309 1.00 0.00 H new ATOM 466 N LEU A 36 5.591 4.589 -8.844 1.00 0.00 N ATOM 467 CA LEU A 36 6.614 5.389 -8.192 1.00 0.00 C ATOM 468 C LEU A 36 7.698 5.749 -9.210 1.00 0.00 C ATOM 469 O LEU A 36 8.007 6.924 -9.403 1.00 0.00 O ATOM 470 CB LEU A 36 7.149 4.668 -6.953 1.00 0.00 C ATOM 471 CG LEU A 36 6.137 4.419 -5.833 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.482 3.148 -5.055 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.021 5.639 -4.917 1.00 0.00 C ATOM 0 H LEU A 36 5.528 3.626 -8.514 1.00 0.00 H new ATOM 0 HA LEU A 36 6.192 6.326 -7.829 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.560 3.708 -7.265 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.975 5.251 -6.546 1.00 0.00 H new ATOM 0 HG LEU A 36 5.158 4.263 -6.286 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.747 2.994 -4.265 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.472 2.293 -5.731 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.473 3.249 -4.614 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.295 5.435 -4.130 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.992 5.852 -4.469 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.693 6.501 -5.498 1.00 0.00 H new ATOM 485 N VAL A 37 8.246 4.717 -9.834 1.00 0.00 N ATOM 486 CA VAL A 37 9.289 4.910 -10.826 1.00 0.00 C ATOM 487 C VAL A 37 8.850 5.989 -11.818 1.00 0.00 C ATOM 488 O VAL A 37 9.686 6.631 -12.453 1.00 0.00 O ATOM 489 CB VAL A 37 9.623 3.578 -11.501 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.601 3.780 -12.660 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.173 2.572 -10.488 1.00 0.00 C ATOM 0 H VAL A 37 7.987 3.744 -9.672 1.00 0.00 H new ATOM 0 HA VAL A 37 10.207 5.258 -10.352 1.00 0.00 H new ATOM 0 HB VAL A 37 8.699 3.170 -11.910 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.821 2.818 -13.122 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.156 4.444 -13.400 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.524 4.222 -12.284 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.402 1.634 -10.994 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.081 2.971 -10.035 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.429 2.393 -9.712 1.00 0.00 H new ATOM 501 N SER A 38 7.540 6.155 -11.920 1.00 0.00 N ATOM 502 CA SER A 38 6.980 7.146 -12.824 1.00 0.00 C ATOM 503 C SER A 38 6.976 8.522 -12.155 1.00 0.00 C ATOM 504 O SER A 38 7.294 9.526 -12.791 1.00 0.00 O ATOM 505 CB SER A 38 5.562 6.761 -13.253 1.00 0.00 C ATOM 506 OG SER A 38 5.494 6.436 -14.639 1.00 0.00 O ATOM 0 H SER A 38 6.850 5.621 -11.392 1.00 0.00 H new ATOM 0 HA SER A 38 7.604 7.185 -13.717 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.224 5.909 -12.664 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.882 7.586 -13.040 1.00 0.00 H new ATOM 0 HG SER A 38 4.574 6.194 -14.874 1.00 0.00 H new ATOM 512 N MET A 39 6.613 8.524 -10.881 1.00 0.00 N ATOM 513 CA MET A 39 6.564 9.760 -10.119 1.00 0.00 C ATOM 514 C MET A 39 7.896 10.509 -10.201 1.00 0.00 C ATOM 515 O MET A 39 7.930 11.735 -10.109 1.00 0.00 O ATOM 516 CB MET A 39 6.245 9.446 -8.656 1.00 0.00 C ATOM 517 CG MET A 39 4.759 9.132 -8.474 1.00 0.00 C ATOM 518 SD MET A 39 4.345 9.121 -6.738 1.00 0.00 S ATOM 519 CE MET A 39 3.764 7.441 -6.569 1.00 0.00 C ATOM 0 H MET A 39 6.350 7.689 -10.357 1.00 0.00 H new ATOM 0 HA MET A 39 5.785 10.394 -10.542 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.843 8.597 -8.324 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.520 10.295 -8.030 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.155 9.875 -8.995 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.526 8.164 -8.918 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.749 7.165 -5.515 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.757 7.361 -6.979 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.430 6.769 -7.110 1.00 0.00 H new ATOM 529 N GLY A 40 8.961 9.739 -10.375 1.00 0.00 N ATOM 530 CA GLY A 40 10.292 10.314 -10.471 1.00 0.00 C ATOM 531 C GLY A 40 11.180 9.835 -9.320 1.00 0.00 C ATOM 532 O GLY A 40 11.957 10.612 -8.767 1.00 0.00 O ATOM 0 H GLY A 40 8.929 8.722 -10.452 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.744 10.037 -11.423 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.224 11.402 -10.455 1.00 0.00 H new ATOM 536 N PHE A 41 11.035 8.559 -8.994 1.00 0.00 N ATOM 537 CA PHE A 41 11.815 7.968 -7.920 1.00 0.00 C ATOM 538 C PHE A 41 12.824 6.957 -8.467 1.00 0.00 C ATOM 539 O PHE A 41 13.006 6.850 -9.679 1.00 0.00 O ATOM 540 CB PHE A 41 10.831 7.243 -7.000 1.00 0.00 C ATOM 541 CG PHE A 41 10.149 8.152 -5.976 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.979 8.771 -6.288 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.714 8.342 -4.753 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.347 9.615 -5.337 1.00 0.00 C ATOM 545 CE2 PHE A 41 10.082 9.186 -3.803 1.00 0.00 C ATOM 546 CZ PHE A 41 8.912 9.805 -4.115 1.00 0.00 C ATOM 0 H PHE A 41 10.389 7.918 -9.455 1.00 0.00 H new ATOM 0 HA PHE A 41 12.369 8.744 -7.392 1.00 0.00 H new ATOM 0 HB2 PHE A 41 10.066 6.763 -7.610 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.361 6.451 -6.471 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.531 8.621 -7.259 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.643 7.851 -4.505 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.417 10.106 -5.584 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.530 9.337 -2.832 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.432 10.448 -3.392 1.00 0.00 H new ATOM 556 N SER A 42 13.453 6.241 -7.547 1.00 0.00 N ATOM 557 CA SER A 42 14.440 5.242 -7.922 1.00 0.00 C ATOM 558 C SER A 42 13.853 3.839 -7.755 1.00 0.00 C ATOM 559 O SER A 42 13.540 3.421 -6.641 1.00 0.00 O ATOM 560 CB SER A 42 15.715 5.386 -7.089 1.00 0.00 C ATOM 561 OG SER A 42 15.858 6.700 -6.555 1.00 0.00 O ATOM 0 H SER A 42 13.299 6.332 -6.543 1.00 0.00 H new ATOM 0 HA SER A 42 14.703 5.398 -8.968 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.699 4.663 -6.273 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.581 5.150 -7.707 1.00 0.00 H new ATOM 0 HG SER A 42 15.792 6.665 -5.578 1.00 0.00 H new ATOM 567 N GLN A 43 13.721 3.150 -8.879 1.00 0.00 N ATOM 568 CA GLN A 43 13.177 1.802 -8.871 1.00 0.00 C ATOM 569 C GLN A 43 13.659 1.042 -7.634 1.00 0.00 C ATOM 570 O GLN A 43 12.860 0.690 -6.767 1.00 0.00 O ATOM 571 CB GLN A 43 13.548 1.054 -10.153 1.00 0.00 C ATOM 572 CG GLN A 43 12.783 -0.267 -10.258 1.00 0.00 C ATOM 573 CD GLN A 43 13.145 -1.010 -11.545 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.248 -0.915 -12.058 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.157 -1.752 -12.038 1.00 0.00 N ATOM 0 H GLN A 43 13.981 3.500 -9.801 1.00 0.00 H new ATOM 0 HA GLN A 43 12.090 1.870 -8.830 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.325 1.677 -11.019 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.620 0.859 -10.167 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.012 -0.893 -9.396 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.711 -0.073 -10.235 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.257 -1.787 -11.558 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.299 -2.286 -12.896 1.00 0.00 H new ATOM 584 N LEU A 44 14.963 0.812 -7.591 1.00 0.00 N ATOM 585 CA LEU A 44 15.561 0.101 -6.474 1.00 0.00 C ATOM 586 C LEU A 44 14.862 0.516 -5.178 1.00 0.00 C ATOM 587 O LEU A 44 14.580 -0.324 -4.324 1.00 0.00 O ATOM 588 CB LEU A 44 17.075 0.314 -6.451 1.00 0.00 C ATOM 589 CG LEU A 44 17.771 0.042 -5.116 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.996 -1.458 -4.911 1.00 0.00 C ATOM 591 CD2 LEU A 44 19.074 0.837 -5.004 1.00 0.00 C ATOM 0 H LEU A 44 15.622 1.106 -8.312 1.00 0.00 H new ATOM 0 HA LEU A 44 15.416 -0.974 -6.585 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.524 -0.328 -7.209 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.281 1.344 -6.742 1.00 0.00 H new ATOM 0 HG LEU A 44 17.116 0.383 -4.314 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.492 -1.624 -3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 44 17.036 -1.974 -4.916 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.620 -1.846 -5.716 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.548 0.625 -4.046 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.746 0.550 -5.813 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.857 1.903 -5.074 1.00 0.00 H new ATOM 603 N HIS A 45 14.602 1.811 -5.071 1.00 0.00 N ATOM 604 CA HIS A 45 13.942 2.347 -3.893 1.00 0.00 C ATOM 605 C HIS A 45 12.442 2.055 -3.968 1.00 0.00 C ATOM 606 O HIS A 45 11.852 1.564 -3.007 1.00 0.00 O ATOM 607 CB HIS A 45 14.248 3.837 -3.730 1.00 0.00 C ATOM 608 CG HIS A 45 15.714 4.179 -3.850 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.165 5.456 -4.136 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.825 3.399 -3.719 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.489 5.434 -4.174 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.896 4.158 -3.915 1.00 0.00 N ATOM 0 H HIS A 45 14.837 2.505 -5.781 1.00 0.00 H new ATOM 0 HA HIS A 45 14.329 1.856 -3.000 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.692 4.396 -4.483 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.887 4.167 -2.756 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.832 2.343 -3.494 1.00 0.00 H new ATOM 0 HE1 HIS A 45 18.133 6.278 -4.375 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.864 3.840 -3.878 1.00 0.00 H new ATOM 620 N CYS A 46 11.867 2.370 -5.120 1.00 0.00 N ATOM 621 CA CYS A 46 10.447 2.148 -5.333 1.00 0.00 C ATOM 622 C CYS A 46 10.120 0.709 -4.930 1.00 0.00 C ATOM 623 O CYS A 46 9.003 0.418 -4.504 1.00 0.00 O ATOM 624 CB CYS A 46 10.039 2.443 -6.778 1.00 0.00 C ATOM 625 SG CYS A 46 10.253 4.224 -7.138 1.00 0.00 S ATOM 0 H CYS A 46 12.359 2.777 -5.915 1.00 0.00 H new ATOM 0 HA CYS A 46 9.872 2.837 -4.714 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.644 1.850 -7.464 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.000 2.154 -6.938 1.00 0.00 H new ATOM 0 HG CYS A 46 10.534 4.381 -8.397 1.00 0.00 H new ATOM 631 N GLN A 47 11.115 -0.154 -5.079 1.00 0.00 N ATOM 632 CA GLN A 47 10.947 -1.556 -4.735 1.00 0.00 C ATOM 633 C GLN A 47 10.942 -1.733 -3.215 1.00 0.00 C ATOM 634 O GLN A 47 9.972 -2.234 -2.649 1.00 0.00 O ATOM 635 CB GLN A 47 12.036 -2.413 -5.384 1.00 0.00 C ATOM 636 CG GLN A 47 11.914 -2.393 -6.909 1.00 0.00 C ATOM 637 CD GLN A 47 13.129 -3.052 -7.564 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.270 -2.805 -7.208 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.823 -3.902 -8.540 1.00 0.00 N ATOM 0 H GLN A 47 12.040 0.091 -5.433 1.00 0.00 H new ATOM 0 HA GLN A 47 9.986 -1.893 -5.123 1.00 0.00 H new ATOM 0 HB2 GLN A 47 13.018 -2.043 -5.089 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.960 -3.439 -5.023 1.00 0.00 H new ATOM 0 HG2 GLN A 47 11.006 -2.914 -7.212 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.822 -1.364 -7.257 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.847 -4.063 -8.788 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.564 -4.393 -9.040 1.00 0.00 H new ATOM 648 N LYS A 48 12.037 -1.312 -2.599 1.00 0.00 N ATOM 649 CA LYS A 48 12.171 -1.419 -1.156 1.00 0.00 C ATOM 650 C LYS A 48 10.931 -0.821 -0.488 1.00 0.00 C ATOM 651 O LYS A 48 10.231 -1.506 0.257 1.00 0.00 O ATOM 652 CB LYS A 48 13.484 -0.787 -0.692 1.00 0.00 C ATOM 653 CG LYS A 48 14.680 -1.659 -1.080 1.00 0.00 C ATOM 654 CD LYS A 48 15.999 -0.967 -0.733 1.00 0.00 C ATOM 655 CE LYS A 48 17.149 -1.974 -0.678 1.00 0.00 C ATOM 656 NZ LYS A 48 17.921 -1.811 0.574 1.00 0.00 N ATOM 0 H LYS A 48 12.839 -0.896 -3.072 1.00 0.00 H new ATOM 0 HA LYS A 48 12.223 -2.465 -0.854 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.592 0.203 -1.136 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.464 -0.651 0.389 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.620 -2.616 -0.562 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.647 -1.873 -2.148 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.218 -0.200 -1.476 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.907 -0.462 0.229 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.755 -2.988 -0.740 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.805 -1.834 -1.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.610 -2.585 0.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.423 -0.900 0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.273 -1.833 1.387 1.00 0.00 H new ATOM 670 N ALA A 49 10.696 0.451 -0.778 1.00 0.00 N ATOM 671 CA ALA A 49 9.553 1.148 -0.214 1.00 0.00 C ATOM 672 C ALA A 49 8.349 0.205 -0.185 1.00 0.00 C ATOM 673 O ALA A 49 7.933 -0.244 0.882 1.00 0.00 O ATOM 674 CB ALA A 49 9.280 2.418 -1.023 1.00 0.00 C ATOM 0 H ALA A 49 11.278 1.016 -1.396 1.00 0.00 H new ATOM 0 HA ALA A 49 9.757 1.453 0.812 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.422 2.941 -0.600 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.155 3.067 -0.987 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.068 2.151 -2.058 1.00 0.00 H new ATOM 680 N ALA A 50 7.823 -0.069 -1.370 1.00 0.00 N ATOM 681 CA ALA A 50 6.675 -0.951 -1.494 1.00 0.00 C ATOM 682 C ALA A 50 6.866 -2.161 -0.578 1.00 0.00 C ATOM 683 O ALA A 50 6.067 -2.391 0.327 1.00 0.00 O ATOM 684 CB ALA A 50 6.495 -1.351 -2.960 1.00 0.00 C ATOM 0 H ALA A 50 8.171 0.305 -2.253 1.00 0.00 H new ATOM 0 HA ALA A 50 5.764 -0.442 -1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.634 -2.013 -3.054 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.334 -0.458 -3.564 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.389 -1.868 -3.309 1.00 0.00 H new ATOM 690 N ILE A 51 7.931 -2.903 -0.846 1.00 0.00 N ATOM 691 CA ILE A 51 8.237 -4.084 -0.057 1.00 0.00 C ATOM 692 C ILE A 51 8.107 -3.748 1.430 1.00 0.00 C ATOM 693 O ILE A 51 7.351 -4.394 2.152 1.00 0.00 O ATOM 694 CB ILE A 51 9.607 -4.646 -0.443 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.600 -5.170 -1.880 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.063 -5.713 0.554 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.969 -5.734 -2.265 1.00 0.00 C ATOM 0 H ILE A 51 8.592 -2.709 -1.598 1.00 0.00 H new ATOM 0 HA ILE A 51 7.521 -4.878 -0.268 1.00 0.00 H new ATOM 0 HB ILE A 51 10.333 -3.834 -0.400 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.841 -5.945 -1.984 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.329 -4.365 -2.563 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.039 -6.096 0.256 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.133 -5.274 1.549 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.342 -6.530 0.568 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.936 -6.100 -3.291 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.722 -4.950 -2.183 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.226 -6.555 -1.595 1.00 0.00 H new ATOM 709 N ASN A 52 8.856 -2.735 1.842 1.00 0.00 N ATOM 710 CA ASN A 52 8.834 -2.305 3.230 1.00 0.00 C ATOM 711 C ASN A 52 7.382 -2.146 3.687 1.00 0.00 C ATOM 712 O ASN A 52 7.064 -2.389 4.850 1.00 0.00 O ATOM 713 CB ASN A 52 9.533 -0.954 3.398 1.00 0.00 C ATOM 714 CG ASN A 52 10.990 -1.141 3.825 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.316 -1.219 4.998 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.847 -1.207 2.809 1.00 0.00 N ATOM 0 H ASN A 52 9.481 -2.200 1.239 1.00 0.00 H new ATOM 0 HA ASN A 52 9.353 -3.057 3.825 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.493 -0.401 2.460 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.006 -0.358 4.142 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.843 -1.330 2.989 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.507 -1.135 1.850 1.00 0.00 H new ATOM 723 N THR A 53 6.541 -1.739 2.748 1.00 0.00 N ATOM 724 CA THR A 53 5.131 -1.545 3.039 1.00 0.00 C ATOM 725 C THR A 53 4.297 -2.664 2.411 1.00 0.00 C ATOM 726 O THR A 53 3.130 -2.462 2.079 1.00 0.00 O ATOM 727 CB THR A 53 4.736 -0.148 2.556 1.00 0.00 C ATOM 728 OG1 THR A 53 4.581 -0.299 1.147 1.00 0.00 O ATOM 729 CG2 THR A 53 5.873 0.865 2.699 1.00 0.00 C ATOM 0 H THR A 53 6.809 -1.538 1.785 1.00 0.00 H new ATOM 0 HA THR A 53 4.937 -1.601 4.110 1.00 0.00 H new ATOM 0 HB THR A 53 3.869 0.198 3.118 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.224 -0.960 0.816 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.539 1.839 2.342 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.162 0.942 3.747 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.729 0.536 2.110 1.00 0.00 H new ATOM 737 N SER A 54 4.929 -3.819 2.267 1.00 0.00 N ATOM 738 CA SER A 54 4.261 -4.970 1.684 1.00 0.00 C ATOM 739 C SER A 54 3.432 -4.537 0.473 1.00 0.00 C ATOM 740 O SER A 54 2.423 -5.162 0.151 1.00 0.00 O ATOM 741 CB SER A 54 3.371 -5.670 2.714 1.00 0.00 C ATOM 742 OG SER A 54 3.758 -7.025 2.921 1.00 0.00 O ATOM 0 H SER A 54 5.897 -3.983 2.544 1.00 0.00 H new ATOM 0 HA SER A 54 5.022 -5.679 1.360 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.419 -5.131 3.660 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.334 -5.636 2.380 1.00 0.00 H new ATOM 0 HG SER A 54 3.167 -7.436 3.586 1.00 0.00 H new ATOM 748 N ASN A 55 3.890 -3.470 -0.165 1.00 0.00 N ATOM 749 CA ASN A 55 3.204 -2.945 -1.334 1.00 0.00 C ATOM 750 C ASN A 55 1.723 -2.746 -1.003 1.00 0.00 C ATOM 751 O ASN A 55 0.860 -2.948 -1.857 1.00 0.00 O ATOM 752 CB ASN A 55 3.299 -3.918 -2.511 1.00 0.00 C ATOM 753 CG ASN A 55 4.194 -5.110 -2.166 1.00 0.00 C ATOM 754 OD1 ASN A 55 3.736 -6.217 -1.934 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.492 -4.823 -2.146 1.00 0.00 N ATOM 0 H ASN A 55 4.728 -2.955 0.105 1.00 0.00 H new ATOM 0 HA ASN A 55 3.676 -2.001 -1.607 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.303 -4.272 -2.777 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.697 -3.401 -3.384 1.00 0.00 H new ATOM 0 HD21 ASN A 55 6.172 -5.551 -1.927 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.808 -3.875 -2.350 1.00 0.00 H new ATOM 762 N ALA A 56 1.474 -2.353 0.237 1.00 0.00 N ATOM 763 CA ALA A 56 0.112 -2.125 0.690 1.00 0.00 C ATOM 764 C ALA A 56 -0.580 -1.145 -0.260 1.00 0.00 C ATOM 765 O ALA A 56 -1.761 -1.301 -0.565 1.00 0.00 O ATOM 766 CB ALA A 56 0.133 -1.620 2.135 1.00 0.00 C ATOM 0 H ALA A 56 2.192 -2.187 0.942 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.458 -3.054 0.677 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.888 -1.449 2.475 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.608 -2.364 2.774 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.694 -0.687 2.186 1.00 0.00 H new ATOM 772 N GLY A 57 0.186 -0.158 -0.701 1.00 0.00 N ATOM 773 CA GLY A 57 -0.338 0.847 -1.610 1.00 0.00 C ATOM 774 C GLY A 57 0.771 1.785 -2.089 1.00 0.00 C ATOM 775 O GLY A 57 1.806 1.911 -1.437 1.00 0.00 O ATOM 0 H GLY A 57 1.166 -0.033 -0.446 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.803 0.360 -2.467 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.116 1.424 -1.110 1.00 0.00 H new ATOM 779 N VAL A 58 0.516 2.420 -3.224 1.00 0.00 N ATOM 780 CA VAL A 58 1.480 3.343 -3.798 1.00 0.00 C ATOM 781 C VAL A 58 1.843 4.405 -2.758 1.00 0.00 C ATOM 782 O VAL A 58 3.014 4.749 -2.600 1.00 0.00 O ATOM 783 CB VAL A 58 0.927 3.939 -5.094 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.794 5.104 -5.575 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.797 2.868 -6.178 1.00 0.00 C ATOM 0 H VAL A 58 -0.344 2.313 -3.761 1.00 0.00 H new ATOM 0 HA VAL A 58 2.399 2.820 -4.064 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.070 4.327 -4.886 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.379 5.510 -6.498 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.813 5.883 -4.812 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.809 4.751 -5.758 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.402 3.318 -7.089 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.777 2.436 -6.382 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.120 2.085 -5.837 1.00 0.00 H new ATOM 795 N GLU A 59 0.818 4.896 -2.077 1.00 0.00 N ATOM 796 CA GLU A 59 1.015 5.912 -1.058 1.00 0.00 C ATOM 797 C GLU A 59 1.924 5.381 0.053 1.00 0.00 C ATOM 798 O GLU A 59 2.819 6.085 0.517 1.00 0.00 O ATOM 799 CB GLU A 59 -0.325 6.386 -0.490 1.00 0.00 C ATOM 800 CG GLU A 59 -0.718 5.569 0.742 1.00 0.00 C ATOM 801 CD GLU A 59 -2.105 5.972 1.247 1.00 0.00 C ATOM 802 OE1 GLU A 59 -3.031 5.991 0.408 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.208 6.251 2.461 1.00 0.00 O ATOM 0 H GLU A 59 -0.151 4.609 -2.211 1.00 0.00 H new ATOM 0 HA GLU A 59 1.502 6.771 -1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.259 7.441 -0.225 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.099 6.297 -1.252 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.711 4.507 0.496 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.018 5.718 1.532 1.00 0.00 H new ATOM 810 N GLU A 60 1.661 4.144 0.447 1.00 0.00 N ATOM 811 CA GLU A 60 2.444 3.510 1.494 1.00 0.00 C ATOM 812 C GLU A 60 3.908 3.392 1.065 1.00 0.00 C ATOM 813 O GLU A 60 4.808 3.803 1.796 1.00 0.00 O ATOM 814 CB GLU A 60 1.868 2.141 1.858 1.00 0.00 C ATOM 815 CG GLU A 60 0.998 2.228 3.114 1.00 0.00 C ATOM 816 CD GLU A 60 1.413 1.173 4.142 1.00 0.00 C ATOM 817 OE1 GLU A 60 1.732 0.047 3.703 1.00 0.00 O ATOM 818 OE2 GLU A 60 1.402 1.517 5.344 1.00 0.00 O ATOM 0 H GLU A 60 0.917 3.564 0.060 1.00 0.00 H new ATOM 0 HA GLU A 60 2.396 4.136 2.385 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.275 1.759 1.027 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.680 1.433 2.022 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.084 3.222 3.553 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.049 2.088 2.846 1.00 0.00 H new ATOM 825 N ALA A 61 4.101 2.830 -0.119 1.00 0.00 N ATOM 826 CA ALA A 61 5.440 2.652 -0.654 1.00 0.00 C ATOM 827 C ALA A 61 6.181 3.991 -0.617 1.00 0.00 C ATOM 828 O ALA A 61 7.236 4.103 0.006 1.00 0.00 O ATOM 829 CB ALA A 61 5.352 2.074 -2.068 1.00 0.00 C ATOM 0 H ALA A 61 3.352 2.492 -0.723 1.00 0.00 H new ATOM 0 HA ALA A 61 6.005 1.945 -0.047 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.356 1.940 -2.470 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.843 1.111 -2.036 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.794 2.759 -2.707 1.00 0.00 H new ATOM 835 N MET A 62 5.599 4.972 -1.290 1.00 0.00 N ATOM 836 CA MET A 62 6.191 6.298 -1.341 1.00 0.00 C ATOM 837 C MET A 62 6.467 6.830 0.066 1.00 0.00 C ATOM 838 O MET A 62 7.588 7.232 0.373 1.00 0.00 O ATOM 839 CB MET A 62 5.243 7.252 -2.072 1.00 0.00 C ATOM 840 CG MET A 62 6.024 8.243 -2.938 1.00 0.00 C ATOM 841 SD MET A 62 4.974 9.612 -3.396 1.00 0.00 S ATOM 842 CE MET A 62 5.355 10.749 -2.074 1.00 0.00 C ATOM 0 H MET A 62 4.724 4.875 -1.805 1.00 0.00 H new ATOM 0 HA MET A 62 7.139 6.232 -1.876 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.556 6.681 -2.696 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.638 7.796 -1.347 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.894 8.608 -2.393 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.395 7.743 -3.833 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.446 11.263 -1.763 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.768 10.199 -1.229 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.084 11.481 -2.422 1.00 0.00 H new ATOM 852 N ASN A 63 5.425 6.815 0.885 1.00 0.00 N ATOM 853 CA ASN A 63 5.541 7.291 2.253 1.00 0.00 C ATOM 854 C ASN A 63 6.847 6.776 2.859 1.00 0.00 C ATOM 855 O ASN A 63 7.582 7.531 3.493 1.00 0.00 O ATOM 856 CB ASN A 63 4.385 6.778 3.114 1.00 0.00 C ATOM 857 CG ASN A 63 3.581 7.940 3.701 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.121 8.928 4.170 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.263 7.766 3.650 1.00 0.00 N ATOM 0 H ASN A 63 4.497 6.481 0.627 1.00 0.00 H new ATOM 0 HA ASN A 63 5.521 8.381 2.234 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.731 6.146 2.513 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.775 6.157 3.920 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.639 8.485 4.017 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.876 6.914 3.244 1.00 0.00 H new ATOM 866 N TRP A 64 7.097 5.493 2.641 1.00 0.00 N ATOM 867 CA TRP A 64 8.303 4.867 3.158 1.00 0.00 C ATOM 868 C TRP A 64 9.507 5.573 2.532 1.00 0.00 C ATOM 869 O TRP A 64 10.466 5.907 3.227 1.00 0.00 O ATOM 870 CB TRP A 64 8.292 3.360 2.899 1.00 0.00 C ATOM 871 CG TRP A 64 9.513 2.624 3.455 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.613 1.942 4.605 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.813 2.524 2.836 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.876 1.412 4.770 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.629 1.777 3.660 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.283 3.047 1.618 1.00 0.00 C ATOM 877 CZ2 TRP A 64 12.964 1.486 3.358 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.620 2.747 1.330 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.455 1.997 2.150 1.00 0.00 C ATOM 0 H TRP A 64 6.485 4.870 2.114 1.00 0.00 H new ATOM 0 HA TRP A 64 8.361 4.975 4.241 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.391 2.933 3.340 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.234 3.187 1.824 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.806 1.823 5.313 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.198 0.855 5.561 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.662 3.634 0.957 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.582 0.899 4.021 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.031 3.125 0.406 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.477 1.809 1.857 1.00 0.00 H new ATOM 890 N LEU A 65 9.419 5.779 1.226 1.00 0.00 N ATOM 891 CA LEU A 65 10.490 6.439 0.499 1.00 0.00 C ATOM 892 C LEU A 65 10.752 7.812 1.120 1.00 0.00 C ATOM 893 O LEU A 65 11.903 8.200 1.312 1.00 0.00 O ATOM 894 CB LEU A 65 10.168 6.492 -0.996 1.00 0.00 C ATOM 895 CG LEU A 65 10.416 5.203 -1.782 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.156 4.766 -2.531 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.617 5.354 -2.719 1.00 0.00 C ATOM 0 H LEU A 65 8.623 5.500 0.653 1.00 0.00 H new ATOM 0 HA LEU A 65 11.415 5.869 0.583 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.120 6.769 -1.112 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.760 7.289 -1.447 1.00 0.00 H new ATOM 0 HG LEU A 65 10.659 4.412 -1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.360 3.848 -3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.351 4.590 -1.817 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.858 5.548 -3.229 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.771 4.424 -3.266 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.428 6.163 -3.425 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.508 5.583 -2.134 1.00 0.00 H new ATOM 909 N LEU A 66 9.666 8.509 1.418 1.00 0.00 N ATOM 910 CA LEU A 66 9.764 9.830 2.014 1.00 0.00 C ATOM 911 C LEU A 66 10.373 9.710 3.413 1.00 0.00 C ATOM 912 O LEU A 66 10.735 10.714 4.024 1.00 0.00 O ATOM 913 CB LEU A 66 8.403 10.530 1.994 1.00 0.00 C ATOM 914 CG LEU A 66 7.634 10.463 0.673 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.256 11.112 0.807 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.448 11.077 -0.468 1.00 0.00 C ATOM 0 H LEU A 66 8.713 8.183 1.258 1.00 0.00 H new ATOM 0 HA LEU A 66 10.431 10.463 1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.781 10.094 2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.552 11.578 2.252 1.00 0.00 H new ATOM 0 HG LEU A 66 7.473 9.414 0.425 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.731 11.051 -0.146 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.681 10.591 1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.372 12.158 1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.878 11.016 -1.395 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.662 12.121 -0.241 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.385 10.531 -0.581 1.00 0.00 H new ATOM 928 N SER A 67 10.466 8.473 3.878 1.00 0.00 N ATOM 929 CA SER A 67 11.025 8.209 5.193 1.00 0.00 C ATOM 930 C SER A 67 12.351 7.458 5.057 1.00 0.00 C ATOM 931 O SER A 67 13.097 7.328 6.026 1.00 0.00 O ATOM 932 CB SER A 67 10.047 7.408 6.056 1.00 0.00 C ATOM 933 OG SER A 67 9.209 8.253 6.838 1.00 0.00 O ATOM 0 H SER A 67 10.164 7.643 3.368 1.00 0.00 H new ATOM 0 HA SER A 67 11.205 9.164 5.686 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.430 6.778 5.415 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.606 6.742 6.714 1.00 0.00 H new ATOM 0 HG SER A 67 8.599 7.704 7.373 1.00 0.00 H new ATOM 939 N HIS A 68 12.604 6.983 3.847 1.00 0.00 N ATOM 940 CA HIS A 68 13.827 6.249 3.571 1.00 0.00 C ATOM 941 C HIS A 68 14.483 6.801 2.304 1.00 0.00 C ATOM 942 O HIS A 68 15.145 6.066 1.573 1.00 0.00 O ATOM 943 CB HIS A 68 13.552 4.746 3.490 1.00 0.00 C ATOM 944 CG HIS A 68 13.317 4.091 4.830 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.028 2.984 5.259 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.444 4.400 5.832 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.593 2.649 6.465 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.611 3.528 6.818 1.00 0.00 N ATOM 0 H HIS A 68 11.982 7.092 3.046 1.00 0.00 H new ATOM 0 HA HIS A 68 14.531 6.387 4.392 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.679 4.580 2.858 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.396 4.259 3.002 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.762 2.507 4.736 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.737 5.216 5.824 1.00 0.00 H new ATOM 0 HE1 HIS A 68 13.953 1.825 7.063 1.00 0.00 H new ATOM 956 N MET A 69 14.275 8.090 2.082 1.00 0.00 N ATOM 957 CA MET A 69 14.838 8.749 0.916 1.00 0.00 C ATOM 958 C MET A 69 16.301 9.129 1.153 1.00 0.00 C ATOM 959 O MET A 69 17.144 8.944 0.277 1.00 0.00 O ATOM 960 CB MET A 69 14.029 10.009 0.601 1.00 0.00 C ATOM 961 CG MET A 69 13.231 9.839 -0.693 1.00 0.00 C ATOM 962 SD MET A 69 14.246 10.273 -2.097 1.00 0.00 S ATOM 963 CE MET A 69 13.405 9.361 -3.381 1.00 0.00 C ATOM 0 H MET A 69 13.724 8.696 2.690 1.00 0.00 H new ATOM 0 HA MET A 69 14.793 8.057 0.075 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.350 10.225 1.426 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.700 10.863 0.509 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.888 8.808 -0.786 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.342 10.469 -0.667 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.137 8.831 -3.990 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.721 8.643 -2.929 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.843 10.052 -4.009 1.00 0.00 H new ATOM 973 N ASP A 70 16.559 9.652 2.343 1.00 0.00 N ATOM 974 CA ASP A 70 17.905 10.058 2.707 1.00 0.00 C ATOM 975 C ASP A 70 18.496 9.038 3.682 1.00 0.00 C ATOM 976 O ASP A 70 18.866 9.387 4.802 1.00 0.00 O ATOM 977 CB ASP A 70 17.901 11.424 3.396 1.00 0.00 C ATOM 978 CG ASP A 70 17.906 12.626 2.450 1.00 0.00 C ATOM 979 OD1 ASP A 70 17.312 12.491 1.358 1.00 0.00 O ATOM 980 OD2 ASP A 70 18.503 13.653 2.839 1.00 0.00 O ATOM 0 H ASP A 70 15.857 9.804 3.068 1.00 0.00 H new ATOM 0 HA ASP A 70 18.497 10.116 1.794 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.021 11.488 4.036 1.00 0.00 H new ATOM 0 HB3 ASP A 70 18.774 11.489 4.046 1.00 0.00 H new ATOM 985 N ASP A 71 18.565 7.798 3.221 1.00 0.00 N ATOM 986 CA ASP A 71 19.104 6.725 4.039 1.00 0.00 C ATOM 987 C ASP A 71 20.197 5.993 3.258 1.00 0.00 C ATOM 988 O ASP A 71 20.211 6.022 2.028 1.00 0.00 O ATOM 989 CB ASP A 71 18.019 5.708 4.399 1.00 0.00 C ATOM 990 CG ASP A 71 17.524 5.774 5.845 1.00 0.00 C ATOM 991 OD1 ASP A 71 18.053 6.630 6.587 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.629 4.967 6.176 1.00 0.00 O ATOM 0 H ASP A 71 18.257 7.512 2.292 1.00 0.00 H new ATOM 0 HA ASP A 71 19.503 7.166 4.953 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.169 5.855 3.733 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.404 4.706 4.208 1.00 0.00 H new ATOM 997 N PRO A 72 21.111 5.338 4.023 1.00 0.00 N ATOM 998 CA PRO A 72 22.205 4.600 3.415 1.00 0.00 C ATOM 999 C PRO A 72 21.712 3.282 2.815 1.00 0.00 C ATOM 1000 O PRO A 72 22.267 2.798 1.830 1.00 0.00 O ATOM 1001 CB PRO A 72 23.215 4.402 4.534 1.00 0.00 C ATOM 1002 CG PRO A 72 22.452 4.625 5.829 1.00 0.00 C ATOM 1003 CD PRO A 72 21.126 5.283 5.482 1.00 0.00 C ATOM 0 HA PRO A 72 22.656 5.132 2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.643 3.400 4.501 1.00 0.00 H new ATOM 0 HB3 PRO A 72 24.042 5.106 4.442 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.285 3.678 6.342 1.00 0.00 H new ATOM 0 HG3 PRO A 72 23.026 5.257 6.506 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.285 4.705 5.865 1.00 0.00 H new ATOM 0 HD3 PRO A 72 21.053 6.280 5.917 1.00 0.00 H new ATOM 1011 N ASP A 73 20.674 2.739 3.435 1.00 0.00 N ATOM 1012 CA ASP A 73 20.099 1.487 2.974 1.00 0.00 C ATOM 1013 C ASP A 73 19.459 1.699 1.601 1.00 0.00 C ATOM 1014 O ASP A 73 19.544 0.832 0.732 1.00 0.00 O ATOM 1015 CB ASP A 73 19.012 0.995 3.932 1.00 0.00 C ATOM 1016 CG ASP A 73 19.301 1.232 5.415 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.196 2.405 5.834 1.00 0.00 O ATOM 1018 OD2 ASP A 73 19.621 0.234 6.097 1.00 0.00 O ATOM 0 H ASP A 73 20.217 3.143 4.252 1.00 0.00 H new ATOM 0 HA ASP A 73 20.898 0.747 2.924 1.00 0.00 H new ATOM 0 HB2 ASP A 73 18.074 1.488 3.677 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.865 -0.073 3.772 1.00 0.00 H new ATOM 1023 N ILE A 74 18.834 2.856 1.447 1.00 0.00 N ATOM 1024 CA ILE A 74 18.180 3.193 0.194 1.00 0.00 C ATOM 1025 C ILE A 74 19.131 2.899 -0.968 1.00 0.00 C ATOM 1026 O ILE A 74 18.691 2.538 -2.058 1.00 0.00 O ATOM 1027 CB ILE A 74 17.675 4.637 0.224 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.410 4.793 -0.622 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.774 5.612 -0.202 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.243 4.012 -0.014 1.00 0.00 C ATOM 0 H ILE A 74 18.766 3.573 2.169 1.00 0.00 H new ATOM 0 HA ILE A 74 17.295 2.573 0.048 1.00 0.00 H new ATOM 0 HB ILE A 74 17.407 4.884 1.251 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.146 5.848 -0.697 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.600 4.439 -1.635 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.388 6.631 -0.172 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.622 5.525 0.478 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.097 5.376 -1.216 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.357 4.140 -0.635 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.500 2.954 0.037 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.040 4.385 0.990 1.00 0.00 H new ATOM 1042 N ASP A 75 20.417 3.064 -0.694 1.00 0.00 N ATOM 1043 CA ASP A 75 21.434 2.820 -1.704 1.00 0.00 C ATOM 1044 C ASP A 75 21.771 1.328 -1.731 1.00 0.00 C ATOM 1045 O ASP A 75 22.104 0.783 -2.782 1.00 0.00 O ATOM 1046 CB ASP A 75 22.718 3.589 -1.388 1.00 0.00 C ATOM 1047 CG ASP A 75 22.542 5.100 -1.221 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.542 5.619 -1.764 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.411 5.702 -0.555 1.00 0.00 O ATOM 0 H ASP A 75 20.778 3.363 0.212 1.00 0.00 H new ATOM 0 HA ASP A 75 21.042 3.152 -2.666 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.150 3.185 -0.472 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.438 3.408 -2.186 1.00 0.00 H new ATOM 1054 N ALA A 76 21.674 0.710 -0.563 1.00 0.00 N ATOM 1055 CA ALA A 76 21.964 -0.708 -0.441 1.00 0.00 C ATOM 1056 C ALA A 76 21.008 -1.500 -1.335 1.00 0.00 C ATOM 1057 O ALA A 76 19.871 -1.086 -1.554 1.00 0.00 O ATOM 1058 CB ALA A 76 21.867 -1.124 1.029 1.00 0.00 C ATOM 0 H ALA A 76 21.399 1.166 0.307 1.00 0.00 H new ATOM 0 HA ALA A 76 22.979 -0.922 -0.775 1.00 0.00 H new ATOM 0 HB1 ALA A 76 22.085 -2.188 1.121 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.587 -0.554 1.617 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.860 -0.926 1.397 1.00 0.00 H new ATOM 1064 N PRO A 77 21.518 -2.654 -1.842 1.00 0.00 N ATOM 1065 CA PRO A 77 20.722 -3.508 -2.707 1.00 0.00 C ATOM 1066 C PRO A 77 19.676 -4.282 -1.903 1.00 0.00 C ATOM 1067 O PRO A 77 19.834 -4.477 -0.699 1.00 0.00 O ATOM 1068 CB PRO A 77 21.728 -4.413 -3.400 1.00 0.00 C ATOM 1069 CG PRO A 77 22.993 -4.352 -2.559 1.00 0.00 C ATOM 1070 CD PRO A 77 22.861 -3.176 -1.604 1.00 0.00 C ATOM 0 HA PRO A 77 20.144 -2.943 -3.438 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.353 -5.434 -3.468 1.00 0.00 H new ATOM 0 HB3 PRO A 77 21.920 -4.076 -4.419 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.128 -5.281 -2.005 1.00 0.00 H new ATOM 0 HG3 PRO A 77 23.869 -4.230 -3.196 1.00 0.00 H new ATOM 0 HD2 PRO A 77 22.985 -3.491 -0.568 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.621 -2.419 -1.800 1.00 0.00 H new ATOM 1078 N ILE A 78 18.632 -4.703 -2.601 1.00 0.00 N ATOM 1079 CA ILE A 78 17.560 -5.452 -1.967 1.00 0.00 C ATOM 1080 C ILE A 78 18.074 -6.840 -1.579 1.00 0.00 C ATOM 1081 O ILE A 78 17.387 -7.589 -0.886 1.00 0.00 O ATOM 1082 CB ILE A 78 16.323 -5.483 -2.867 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.519 -4.187 -2.738 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.468 -6.719 -2.581 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.494 -4.064 -3.867 1.00 0.00 C ATOM 0 H ILE A 78 18.505 -4.540 -3.600 1.00 0.00 H new ATOM 0 HA ILE A 78 17.244 -4.960 -1.047 1.00 0.00 H new ATOM 0 HB ILE A 78 16.655 -5.554 -3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.009 -4.165 -1.775 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.195 -3.332 -2.760 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.595 -6.717 -3.234 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.056 -7.618 -2.764 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.143 -6.704 -1.541 1.00 0.00 H new ATOM 0 HD11 ILE A 78 13.936 -3.135 -3.752 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.009 -4.062 -4.828 1.00 0.00 H new ATOM 0 HD13 ILE A 78 13.805 -4.908 -3.827 1.00 0.00 H new