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 89:sc= -0.325 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -10.6! C(o=-11!,f=-14!) USER MOD Set 2.1: A 39 MET CE :methyl 164:sc= -4.49! (180deg=-4.86!) USER MOD Set 2.2: A 62 MET CE :methyl -156:sc=-0.00557 (180deg=-0.952) USER MOD Single : A 29 ASN : amide:sc= -2.74 K(o=-2.7,f=-18!) USER MOD Single : A 35 GLN : amide:sc= -2.26! C(o=-2.3!,f=-3!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0138 K(o=-0.014,f=-1.1) USER MOD Single : A 46 CYS SG : rot 130:sc= -7.2! USER MOD Single : A 47 GLN : amide:sc= -0.393 X(o=-0.39,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 141:sc= 0.686 (180deg=-0.489) USER MOD Single : A 52 ASN : amide:sc= -5.48! C(o=-5.5!,f=-6.9!) USER MOD Single : A 53 THR OG1 : rot -6:sc= 0.853 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -3.01! C(o=-3!,f=-3.2!) USER MOD Single : A 63 ASN : amide:sc= -0.109 X(o=-0.11,f=-0.44) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -7.26! C(o=-7.3!,f=-9.5!) USER MOD Single : A 69 MET CE :methyl -152:sc= -0.774 (180deg=-2.02) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.390 -6.236 -4.278 1.00 0.00 N ATOM 351 CA ALA A 28 8.226 -4.887 -4.790 1.00 0.00 C ATOM 352 C ALA A 28 7.219 -4.902 -5.942 1.00 0.00 C ATOM 353 O ALA A 28 7.594 -5.099 -7.097 1.00 0.00 O ATOM 354 CB ALA A 28 9.587 -4.332 -5.214 1.00 0.00 C ATOM 0 HA ALA A 28 7.832 -4.229 -4.016 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.463 -3.319 -5.598 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.257 -4.315 -4.354 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.012 -4.966 -5.992 1.00 0.00 H new ATOM 360 N ASN A 29 5.960 -4.691 -5.588 1.00 0.00 N ATOM 361 CA ASN A 29 4.896 -4.678 -6.578 1.00 0.00 C ATOM 362 C ASN A 29 5.366 -3.912 -7.815 1.00 0.00 C ATOM 363 O ASN A 29 5.877 -2.799 -7.703 1.00 0.00 O ATOM 364 CB ASN A 29 3.647 -3.980 -6.035 1.00 0.00 C ATOM 365 CG ASN A 29 2.439 -4.239 -6.937 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.219 -3.569 -7.932 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.669 -5.246 -6.534 1.00 0.00 N ATOM 0 H ASN A 29 5.652 -4.528 -4.629 1.00 0.00 H new ATOM 0 HA ASN A 29 4.653 -5.711 -6.825 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.436 -4.337 -5.027 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.828 -2.908 -5.962 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.837 -5.497 -7.068 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.910 -5.767 -5.691 1.00 0.00 H new ATOM 374 N GLU A 30 5.177 -4.538 -8.967 1.00 0.00 N ATOM 375 CA GLU A 30 5.575 -3.929 -10.225 1.00 0.00 C ATOM 376 C GLU A 30 4.677 -2.732 -10.542 1.00 0.00 C ATOM 377 O GLU A 30 5.093 -1.807 -11.239 1.00 0.00 O ATOM 378 CB GLU A 30 5.548 -4.952 -11.363 1.00 0.00 C ATOM 379 CG GLU A 30 6.887 -5.683 -11.475 1.00 0.00 C ATOM 380 CD GLU A 30 7.173 -6.083 -12.924 1.00 0.00 C ATOM 381 OE1 GLU A 30 7.359 -5.156 -13.742 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.200 -7.306 -13.180 1.00 0.00 O ATOM 0 H GLU A 30 4.753 -5.462 -9.056 1.00 0.00 H new ATOM 0 HA GLU A 30 6.600 -3.573 -10.126 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.749 -5.673 -11.190 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.324 -4.449 -12.304 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.688 -5.042 -11.106 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.874 -6.572 -10.844 1.00 0.00 H new ATOM 389 N GLU A 31 3.463 -2.787 -10.016 1.00 0.00 N ATOM 390 CA GLU A 31 2.503 -1.719 -10.235 1.00 0.00 C ATOM 391 C GLU A 31 2.852 -0.506 -9.370 1.00 0.00 C ATOM 392 O GLU A 31 2.914 0.618 -9.867 1.00 0.00 O ATOM 393 CB GLU A 31 1.076 -2.197 -9.957 1.00 0.00 C ATOM 394 CG GLU A 31 0.153 -1.882 -11.135 1.00 0.00 C ATOM 395 CD GLU A 31 -1.047 -1.048 -10.683 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.651 -1.431 -9.657 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.334 -0.046 -11.374 1.00 0.00 O ATOM 0 H GLU A 31 3.122 -3.555 -9.438 1.00 0.00 H new ATOM 0 HA GLU A 31 2.554 -1.422 -11.282 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.078 -3.271 -9.769 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.697 -1.717 -9.055 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.708 -1.342 -11.902 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.195 -2.811 -11.588 1.00 0.00 H new ATOM 404 N ILE A 32 3.073 -0.774 -8.092 1.00 0.00 N ATOM 405 CA ILE A 32 3.415 0.281 -7.153 1.00 0.00 C ATOM 406 C ILE A 32 4.764 0.888 -7.544 1.00 0.00 C ATOM 407 O ILE A 32 4.956 2.098 -7.444 1.00 0.00 O ATOM 408 CB ILE A 32 3.370 -0.244 -5.717 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.051 -0.968 -5.438 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.629 0.881 -4.713 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.934 -1.345 -3.960 1.00 0.00 C ATOM 0 H ILE A 32 3.022 -1.707 -7.684 1.00 0.00 H new ATOM 0 HA ILE A 32 2.679 1.084 -7.197 1.00 0.00 H new ATOM 0 HB ILE A 32 4.170 -0.974 -5.596 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.214 -0.329 -5.721 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.988 -1.866 -6.052 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.591 0.480 -3.700 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.613 1.313 -4.896 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.867 1.653 -4.827 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.988 -1.858 -3.789 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.758 -2.003 -3.686 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.973 -0.442 -3.350 1.00 0.00 H new ATOM 423 N VAL A 33 5.663 0.019 -7.982 1.00 0.00 N ATOM 424 CA VAL A 33 6.988 0.454 -8.389 1.00 0.00 C ATOM 425 C VAL A 33 6.887 1.214 -9.712 1.00 0.00 C ATOM 426 O VAL A 33 7.454 2.297 -9.856 1.00 0.00 O ATOM 427 CB VAL A 33 7.934 -0.747 -8.460 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.255 -0.364 -9.130 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.175 -1.338 -7.069 1.00 0.00 C ATOM 0 H VAL A 33 5.500 -0.985 -8.064 1.00 0.00 H new ATOM 0 HA VAL A 33 7.408 1.139 -7.652 1.00 0.00 H new ATOM 0 HB VAL A 33 7.458 -1.514 -9.071 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.910 -1.235 -9.168 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.060 -0.012 -10.143 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.737 0.428 -8.557 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.850 -2.190 -7.148 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.620 -0.580 -6.424 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.226 -1.665 -6.643 1.00 0.00 H new ATOM 439 N ALA A 34 6.160 0.618 -10.646 1.00 0.00 N ATOM 440 CA ALA A 34 5.977 1.226 -11.953 1.00 0.00 C ATOM 441 C ALA A 34 5.364 2.618 -11.783 1.00 0.00 C ATOM 442 O ALA A 34 5.650 3.526 -12.562 1.00 0.00 O ATOM 443 CB ALA A 34 5.114 0.312 -12.825 1.00 0.00 C ATOM 0 H ALA A 34 5.691 -0.279 -10.523 1.00 0.00 H new ATOM 0 HA ALA A 34 6.936 1.348 -12.457 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.977 0.768 -13.805 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.607 -0.653 -12.940 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.142 0.169 -12.352 1.00 0.00 H new ATOM 449 N GLN A 35 4.533 2.742 -10.759 1.00 0.00 N ATOM 450 CA GLN A 35 3.878 4.007 -10.476 1.00 0.00 C ATOM 451 C GLN A 35 4.877 5.002 -9.883 1.00 0.00 C ATOM 452 O GLN A 35 4.951 6.149 -10.321 1.00 0.00 O ATOM 453 CB GLN A 35 2.682 3.809 -9.542 1.00 0.00 C ATOM 454 CG GLN A 35 1.433 3.407 -10.328 1.00 0.00 C ATOM 455 CD GLN A 35 0.277 3.065 -9.385 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.457 3.924 -8.925 1.00 0.00 O ATOM 457 NE2 GLN A 35 0.158 1.767 -9.124 1.00 0.00 N ATOM 0 H GLN A 35 4.298 1.987 -10.115 1.00 0.00 H new ATOM 0 HA GLN A 35 3.501 4.416 -11.414 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.915 3.041 -8.805 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.489 4.730 -8.992 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.138 4.221 -10.990 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.658 2.548 -10.960 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.807 1.101 -9.543 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.582 1.437 -8.505 1.00 0.00 H new ATOM 466 N LEU A 36 5.622 4.526 -8.896 1.00 0.00 N ATOM 467 CA LEU A 36 6.614 5.360 -8.238 1.00 0.00 C ATOM 468 C LEU A 36 7.716 5.718 -9.237 1.00 0.00 C ATOM 469 O LEU A 36 8.000 6.894 -9.459 1.00 0.00 O ATOM 470 CB LEU A 36 7.132 4.677 -6.970 1.00 0.00 C ATOM 471 CG LEU A 36 6.105 4.463 -5.857 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.405 3.184 -5.073 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.021 5.688 -4.945 1.00 0.00 C ATOM 0 H LEU A 36 5.559 3.574 -8.536 1.00 0.00 H new ATOM 0 HA LEU A 36 6.166 6.297 -7.908 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.546 3.707 -7.247 1.00 0.00 H new ATOM 0 HB3 LEU A 36 7.953 5.272 -6.570 1.00 0.00 H new ATOM 0 HG LEU A 36 5.125 4.337 -6.317 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.660 3.055 -4.288 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.373 2.328 -5.747 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.396 3.256 -4.625 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.284 5.509 -4.162 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.995 5.871 -4.491 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.725 6.558 -5.531 1.00 0.00 H new ATOM 485 N VAL A 37 8.307 4.682 -9.814 1.00 0.00 N ATOM 486 CA VAL A 37 9.372 4.872 -10.785 1.00 0.00 C ATOM 487 C VAL A 37 8.953 5.946 -11.790 1.00 0.00 C ATOM 488 O VAL A 37 9.801 6.605 -12.390 1.00 0.00 O ATOM 489 CB VAL A 37 9.722 3.538 -11.446 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.758 3.731 -12.555 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.210 2.523 -10.410 1.00 0.00 C ATOM 0 H VAL A 37 8.069 3.708 -9.628 1.00 0.00 H new ATOM 0 HA VAL A 37 10.279 5.223 -10.293 1.00 0.00 H new ATOM 0 HB VAL A 37 8.814 3.141 -11.901 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.989 2.767 -13.009 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.357 4.403 -13.314 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.667 4.161 -12.133 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.452 1.584 -10.907 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.099 2.910 -9.912 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.427 2.352 -9.672 1.00 0.00 H new ATOM 501 N SER A 38 7.645 6.090 -11.944 1.00 0.00 N ATOM 502 CA SER A 38 7.103 7.073 -12.866 1.00 0.00 C ATOM 503 C SER A 38 7.186 8.471 -12.250 1.00 0.00 C ATOM 504 O SER A 38 7.518 9.437 -12.936 1.00 0.00 O ATOM 505 CB SER A 38 5.656 6.742 -13.238 1.00 0.00 C ATOM 506 OG SER A 38 5.457 6.727 -14.648 1.00 0.00 O ATOM 0 H SER A 38 6.944 5.542 -11.445 1.00 0.00 H new ATOM 0 HA SER A 38 7.698 7.049 -13.779 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.389 5.770 -12.824 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.989 7.476 -12.786 1.00 0.00 H new ATOM 0 HG SER A 38 4.522 6.510 -14.844 1.00 0.00 H new ATOM 512 N MET A 39 6.879 8.534 -10.963 1.00 0.00 N ATOM 513 CA MET A 39 6.915 9.798 -10.246 1.00 0.00 C ATOM 514 C MET A 39 8.297 10.447 -10.347 1.00 0.00 C ATOM 515 O MET A 39 8.416 11.671 -10.319 1.00 0.00 O ATOM 516 CB MET A 39 6.569 9.561 -8.775 1.00 0.00 C ATOM 517 CG MET A 39 5.119 9.096 -8.621 1.00 0.00 C ATOM 518 SD MET A 39 4.671 9.056 -6.893 1.00 0.00 S ATOM 519 CE MET A 39 3.897 7.450 -6.811 1.00 0.00 C ATOM 0 H MET A 39 6.604 7.731 -10.398 1.00 0.00 H new ATOM 0 HA MET A 39 6.185 10.470 -10.697 1.00 0.00 H new ATOM 0 HB2 MET A 39 7.241 8.812 -8.356 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.722 10.480 -8.209 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.453 9.768 -9.162 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.997 8.106 -9.060 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.813 7.139 -5.770 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.903 7.502 -7.255 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.501 6.726 -7.358 1.00 0.00 H new ATOM 529 N GLY A 40 9.307 9.597 -10.463 1.00 0.00 N ATOM 530 CA GLY A 40 10.677 10.072 -10.568 1.00 0.00 C ATOM 531 C GLY A 40 11.587 9.348 -9.574 1.00 0.00 C ATOM 532 O GLY A 40 12.809 9.453 -9.656 1.00 0.00 O ATOM 0 H GLY A 40 9.204 8.582 -10.487 1.00 0.00 H new ATOM 0 HA2 GLY A 40 11.043 9.915 -11.583 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.709 11.145 -10.380 1.00 0.00 H new ATOM 536 N PHE A 41 10.955 8.628 -8.659 1.00 0.00 N ATOM 537 CA PHE A 41 11.693 7.886 -7.651 1.00 0.00 C ATOM 538 C PHE A 41 12.633 6.867 -8.298 1.00 0.00 C ATOM 539 O PHE A 41 12.615 6.686 -9.515 1.00 0.00 O ATOM 540 CB PHE A 41 10.662 7.141 -6.800 1.00 0.00 C ATOM 541 CG PHE A 41 9.920 8.031 -5.800 1.00 0.00 C ATOM 542 CD1 PHE A 41 10.593 8.591 -4.760 1.00 0.00 C ATOM 543 CD2 PHE A 41 8.589 8.261 -5.952 1.00 0.00 C ATOM 544 CE1 PHE A 41 9.906 9.417 -3.831 1.00 0.00 C ATOM 545 CE2 PHE A 41 7.901 9.087 -5.024 1.00 0.00 C ATOM 546 CZ PHE A 41 8.574 9.647 -3.983 1.00 0.00 C ATOM 0 H PHE A 41 9.941 8.543 -8.594 1.00 0.00 H new ATOM 0 HA PHE A 41 12.297 8.570 -7.054 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.934 6.669 -7.460 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.165 6.341 -6.256 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.651 8.408 -4.640 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.055 7.816 -6.778 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.441 9.862 -3.005 1.00 0.00 H new ATOM 0 HE2 PHE A 41 6.844 9.271 -5.145 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.051 10.275 -3.277 1.00 0.00 H new ATOM 556 N SER A 42 13.433 6.230 -7.456 1.00 0.00 N ATOM 557 CA SER A 42 14.379 5.234 -7.931 1.00 0.00 C ATOM 558 C SER A 42 13.787 3.832 -7.774 1.00 0.00 C ATOM 559 O SER A 42 13.510 3.393 -6.659 1.00 0.00 O ATOM 560 CB SER A 42 15.709 5.336 -7.180 1.00 0.00 C ATOM 561 OG SER A 42 15.902 6.627 -6.610 1.00 0.00 O ATOM 0 H SER A 42 13.446 6.384 -6.448 1.00 0.00 H new ATOM 0 HA SER A 42 14.573 5.423 -8.987 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.739 4.584 -6.392 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.529 5.115 -7.863 1.00 0.00 H new ATOM 0 HG SER A 42 15.517 6.648 -5.709 1.00 0.00 H new ATOM 567 N GLN A 43 13.610 3.169 -8.908 1.00 0.00 N ATOM 568 CA GLN A 43 13.055 1.826 -8.910 1.00 0.00 C ATOM 569 C GLN A 43 13.526 1.055 -7.675 1.00 0.00 C ATOM 570 O GLN A 43 12.713 0.633 -6.855 1.00 0.00 O ATOM 571 CB GLN A 43 13.425 1.083 -10.195 1.00 0.00 C ATOM 572 CG GLN A 43 12.799 -0.313 -10.221 1.00 0.00 C ATOM 573 CD GLN A 43 13.345 -1.138 -11.388 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.451 -0.934 -11.862 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.511 -2.078 -11.823 1.00 0.00 N ATOM 0 H GLN A 43 13.841 3.537 -9.831 1.00 0.00 H new ATOM 0 HA GLN A 43 11.968 1.902 -8.873 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.086 1.654 -11.060 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.509 1.001 -10.272 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.005 -0.825 -9.281 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.716 -0.228 -10.307 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.599 -2.195 -11.381 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.783 -2.682 -12.599 1.00 0.00 H new ATOM 584 N LEU A 44 14.838 0.895 -7.582 1.00 0.00 N ATOM 585 CA LEU A 44 15.427 0.183 -6.461 1.00 0.00 C ATOM 586 C LEU A 44 14.696 0.571 -5.174 1.00 0.00 C ATOM 587 O LEU A 44 14.287 -0.296 -4.403 1.00 0.00 O ATOM 588 CB LEU A 44 16.937 0.424 -6.406 1.00 0.00 C ATOM 589 CG LEU A 44 17.617 0.122 -5.069 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.864 -1.379 -4.907 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.903 0.935 -4.912 1.00 0.00 C ATOM 0 H LEU A 44 15.510 1.246 -8.265 1.00 0.00 H new ATOM 0 HA LEU A 44 15.303 -0.893 -6.587 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.410 -0.184 -7.177 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.128 1.467 -6.661 1.00 0.00 H new ATOM 0 HG LEU A 44 16.944 0.426 -4.267 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.348 -1.567 -3.949 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.913 -1.910 -4.943 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.507 -1.731 -5.714 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.366 0.701 -3.953 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.592 0.685 -5.719 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.668 1.999 -4.952 1.00 0.00 H new ATOM 603 N HIS A 45 14.553 1.874 -4.983 1.00 0.00 N ATOM 604 CA HIS A 45 13.878 2.387 -3.803 1.00 0.00 C ATOM 605 C HIS A 45 12.389 2.042 -3.872 1.00 0.00 C ATOM 606 O HIS A 45 11.832 1.489 -2.925 1.00 0.00 O ATOM 607 CB HIS A 45 14.132 3.887 -3.641 1.00 0.00 C ATOM 608 CG HIS A 45 15.558 4.302 -3.912 1.00 0.00 C ATOM 609 ND1 HIS A 45 15.903 5.576 -4.329 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.723 3.599 -3.820 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.218 5.625 -4.479 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.725 4.399 -4.164 1.00 0.00 N ATOM 0 H HIS A 45 14.893 2.590 -5.625 1.00 0.00 H new ATOM 0 HA HIS A 45 14.285 1.910 -2.911 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.472 4.432 -4.316 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.865 4.183 -2.626 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.815 2.566 -3.518 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.789 6.485 -4.795 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.711 4.139 -4.189 1.00 0.00 H new ATOM 620 N CYS A 46 11.788 2.383 -5.002 1.00 0.00 N ATOM 621 CA CYS A 46 10.374 2.115 -5.208 1.00 0.00 C ATOM 622 C CYS A 46 10.087 0.680 -4.762 1.00 0.00 C ATOM 623 O CYS A 46 9.068 0.417 -4.125 1.00 0.00 O ATOM 624 CB CYS A 46 9.958 2.356 -6.661 1.00 0.00 C ATOM 625 SG CYS A 46 10.178 4.121 -7.091 1.00 0.00 S ATOM 0 H CYS A 46 12.254 2.842 -5.785 1.00 0.00 H new ATOM 0 HA CYS A 46 9.779 2.806 -4.610 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.556 1.734 -7.327 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.917 2.066 -6.803 1.00 0.00 H new ATOM 0 HG CYS A 46 10.848 4.217 -8.201 1.00 0.00 H new ATOM 631 N GLN A 47 11.003 -0.210 -5.114 1.00 0.00 N ATOM 632 CA GLN A 47 10.861 -1.611 -4.758 1.00 0.00 C ATOM 633 C GLN A 47 10.913 -1.781 -3.239 1.00 0.00 C ATOM 634 O GLN A 47 9.966 -2.280 -2.633 1.00 0.00 O ATOM 635 CB GLN A 47 11.932 -2.462 -5.442 1.00 0.00 C ATOM 636 CG GLN A 47 11.751 -2.455 -6.962 1.00 0.00 C ATOM 637 CD GLN A 47 12.607 -3.538 -7.621 1.00 0.00 C ATOM 638 OE1 GLN A 47 12.115 -4.536 -8.122 1.00 0.00 O ATOM 639 NE2 GLN A 47 13.913 -3.286 -7.594 1.00 0.00 N ATOM 0 H GLN A 47 11.847 0.012 -5.642 1.00 0.00 H new ATOM 0 HA GLN A 47 9.889 -1.958 -5.109 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.921 -2.081 -5.188 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.880 -3.486 -5.071 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.701 -2.617 -7.208 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.025 -1.478 -7.360 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.258 -2.431 -7.158 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.569 -3.948 -8.009 1.00 0.00 H new ATOM 648 N LYS A 48 12.030 -1.355 -2.666 1.00 0.00 N ATOM 649 CA LYS A 48 12.219 -1.454 -1.229 1.00 0.00 C ATOM 650 C LYS A 48 11.007 -0.849 -0.517 1.00 0.00 C ATOM 651 O LYS A 48 10.358 -1.517 0.287 1.00 0.00 O ATOM 652 CB LYS A 48 13.551 -0.823 -0.819 1.00 0.00 C ATOM 653 CG LYS A 48 14.726 -1.720 -1.211 1.00 0.00 C ATOM 654 CD LYS A 48 16.062 -1.042 -0.898 1.00 0.00 C ATOM 655 CE LYS A 48 17.215 -2.046 -0.963 1.00 0.00 C ATOM 656 NZ LYS A 48 18.101 -1.894 0.212 1.00 0.00 N ATOM 0 H LYS A 48 12.813 -0.941 -3.172 1.00 0.00 H new ATOM 0 HA LYS A 48 12.280 -2.499 -0.924 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.658 0.151 -1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.561 -0.654 0.258 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.660 -2.667 -0.675 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.672 -1.952 -2.275 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.239 -0.234 -1.607 1.00 0.00 H new ATOM 0 HD3 LYS A 48 16.022 -0.592 0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.820 -3.061 -0.999 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.786 -1.894 -1.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.411 -2.832 0.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.932 -1.327 -0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.584 -1.416 0.977 1.00 0.00 H new ATOM 670 N ALA A 49 10.738 0.408 -0.839 1.00 0.00 N ATOM 671 CA ALA A 49 9.615 1.110 -0.240 1.00 0.00 C ATOM 672 C ALA A 49 8.402 0.179 -0.196 1.00 0.00 C ATOM 673 O ALA A 49 7.995 -0.266 0.876 1.00 0.00 O ATOM 674 CB ALA A 49 9.338 2.393 -1.026 1.00 0.00 C ATOM 0 H ALA A 49 11.278 0.958 -1.507 1.00 0.00 H new ATOM 0 HA ALA A 49 9.845 1.399 0.785 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.496 2.920 -0.577 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.221 3.032 -1.002 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.100 2.142 -2.060 1.00 0.00 H new ATOM 680 N ALA A 50 7.858 -0.088 -1.375 1.00 0.00 N ATOM 681 CA ALA A 50 6.700 -0.958 -1.484 1.00 0.00 C ATOM 682 C ALA A 50 6.896 -2.178 -0.581 1.00 0.00 C ATOM 683 O ALA A 50 6.102 -2.415 0.328 1.00 0.00 O ATOM 684 CB ALA A 50 6.488 -1.345 -2.949 1.00 0.00 C ATOM 0 H ALA A 50 8.198 0.283 -2.262 1.00 0.00 H new ATOM 0 HA ALA A 50 5.800 -0.442 -1.149 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.619 -1.998 -3.031 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.323 -0.446 -3.543 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.370 -1.867 -3.319 1.00 0.00 H new ATOM 690 N ILE A 51 7.957 -2.918 -0.864 1.00 0.00 N ATOM 691 CA ILE A 51 8.267 -4.107 -0.088 1.00 0.00 C ATOM 692 C ILE A 51 8.173 -3.778 1.403 1.00 0.00 C ATOM 693 O ILE A 51 7.417 -4.413 2.136 1.00 0.00 O ATOM 694 CB ILE A 51 9.622 -4.682 -0.507 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.578 -5.198 -1.946 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.088 -5.759 0.475 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.923 -5.804 -2.353 1.00 0.00 C ATOM 0 H ILE A 51 8.613 -2.718 -1.619 1.00 0.00 H new ATOM 0 HA ILE A 51 7.538 -4.892 -0.287 1.00 0.00 H new ATOM 0 HB ILE A 51 10.358 -3.879 -0.476 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.793 -5.948 -2.043 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.324 -4.381 -2.621 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.053 -6.151 0.154 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.185 -5.326 1.471 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.358 -6.568 0.501 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.864 -6.163 -3.380 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.702 -5.045 -2.278 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.162 -6.636 -1.691 1.00 0.00 H new ATOM 709 N ASN A 52 8.952 -2.785 1.807 1.00 0.00 N ATOM 710 CA ASN A 52 8.966 -2.363 3.197 1.00 0.00 C ATOM 711 C ASN A 52 7.528 -2.186 3.687 1.00 0.00 C ATOM 712 O ASN A 52 7.259 -2.279 4.883 1.00 0.00 O ATOM 713 CB ASN A 52 9.689 -1.024 3.360 1.00 0.00 C ATOM 714 CG ASN A 52 11.158 -1.236 3.731 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.531 -1.283 4.892 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.968 -1.361 2.684 1.00 0.00 N ATOM 0 H ASN A 52 9.578 -2.261 1.196 1.00 0.00 H new ATOM 0 HA ASN A 52 9.487 -3.127 3.775 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.623 -0.456 2.432 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.197 -0.432 4.132 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.967 -1.506 2.827 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.590 -1.312 1.738 1.00 0.00 H new ATOM 723 N THR A 53 6.640 -1.933 2.736 1.00 0.00 N ATOM 724 CA THR A 53 5.235 -1.742 3.055 1.00 0.00 C ATOM 725 C THR A 53 4.380 -2.795 2.348 1.00 0.00 C ATOM 726 O THR A 53 3.235 -2.528 1.985 1.00 0.00 O ATOM 727 CB THR A 53 4.858 -0.306 2.687 1.00 0.00 C ATOM 728 OG1 THR A 53 4.926 -0.283 1.264 1.00 0.00 O ATOM 729 CG2 THR A 53 5.916 0.708 3.127 1.00 0.00 C ATOM 0 H THR A 53 6.866 -1.856 1.744 1.00 0.00 H new ATOM 0 HA THR A 53 5.049 -1.879 4.120 1.00 0.00 H new ATOM 0 HB THR A 53 3.901 -0.054 3.144 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.285 -1.135 0.940 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.599 1.711 2.842 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.038 0.660 4.209 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.865 0.476 2.644 1.00 0.00 H new ATOM 737 N SER A 54 4.968 -3.970 2.174 1.00 0.00 N ATOM 738 CA SER A 54 4.274 -5.064 1.517 1.00 0.00 C ATOM 739 C SER A 54 3.412 -4.526 0.373 1.00 0.00 C ATOM 740 O SER A 54 2.322 -5.035 0.120 1.00 0.00 O ATOM 741 CB SER A 54 3.409 -5.844 2.511 1.00 0.00 C ATOM 742 OG SER A 54 3.812 -7.207 2.613 1.00 0.00 O ATOM 0 H SER A 54 5.917 -4.188 2.477 1.00 0.00 H new ATOM 0 HA SER A 54 5.020 -5.747 1.111 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.470 -5.373 3.492 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.366 -5.797 2.199 1.00 0.00 H new ATOM 0 HG SER A 54 3.238 -7.671 3.258 1.00 0.00 H new ATOM 748 N ASN A 55 3.935 -3.503 -0.288 1.00 0.00 N ATOM 749 CA ASN A 55 3.227 -2.890 -1.399 1.00 0.00 C ATOM 750 C ASN A 55 1.747 -2.748 -1.039 1.00 0.00 C ATOM 751 O ASN A 55 0.875 -3.033 -1.860 1.00 0.00 O ATOM 752 CB ASN A 55 3.327 -3.753 -2.659 1.00 0.00 C ATOM 753 CG ASN A 55 3.732 -5.187 -2.310 1.00 0.00 C ATOM 754 OD1 ASN A 55 2.913 -6.088 -2.233 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.036 -5.347 -2.105 1.00 0.00 N ATOM 0 H ASN A 55 4.840 -3.084 -0.075 1.00 0.00 H new ATOM 0 HA ASN A 55 3.679 -1.917 -1.591 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.368 -3.758 -3.178 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.058 -3.321 -3.343 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.406 -6.267 -1.867 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.667 -4.549 -2.186 1.00 0.00 H new ATOM 762 N ALA A 56 1.508 -2.309 0.187 1.00 0.00 N ATOM 763 CA ALA A 56 0.148 -2.126 0.665 1.00 0.00 C ATOM 764 C ALA A 56 -0.571 -1.115 -0.230 1.00 0.00 C ATOM 765 O ALA A 56 -1.755 -1.273 -0.525 1.00 0.00 O ATOM 766 CB ALA A 56 0.177 -1.689 2.131 1.00 0.00 C ATOM 0 H ALA A 56 2.233 -2.074 0.865 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.406 -3.063 0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.843 -1.552 2.490 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.672 -2.454 2.729 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.723 -0.750 2.220 1.00 0.00 H new ATOM 772 N GLY A 57 0.175 -0.099 -0.639 1.00 0.00 N ATOM 773 CA GLY A 57 -0.377 0.937 -1.495 1.00 0.00 C ATOM 774 C GLY A 57 0.712 1.912 -1.948 1.00 0.00 C ATOM 775 O GLY A 57 1.660 2.175 -1.210 1.00 0.00 O ATOM 0 H GLY A 57 1.157 0.029 -0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.847 0.481 -2.366 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.156 1.480 -0.959 1.00 0.00 H new ATOM 779 N VAL A 58 0.540 2.421 -3.159 1.00 0.00 N ATOM 780 CA VAL A 58 1.496 3.360 -3.719 1.00 0.00 C ATOM 781 C VAL A 58 1.828 4.427 -2.674 1.00 0.00 C ATOM 782 O VAL A 58 2.969 4.877 -2.581 1.00 0.00 O ATOM 783 CB VAL A 58 0.951 3.949 -5.022 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.877 5.040 -5.561 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.727 2.854 -6.067 1.00 0.00 C ATOM 0 H VAL A 58 -0.248 2.200 -3.768 1.00 0.00 H new ATOM 0 HA VAL A 58 2.426 2.852 -3.972 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.014 4.407 -4.804 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.466 5.441 -6.487 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.963 5.840 -4.826 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.863 4.617 -5.755 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.339 3.299 -6.983 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.672 2.354 -6.278 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.010 2.128 -5.685 1.00 0.00 H new ATOM 795 N GLU A 59 0.810 4.802 -1.913 1.00 0.00 N ATOM 796 CA GLU A 59 0.979 5.807 -0.878 1.00 0.00 C ATOM 797 C GLU A 59 1.937 5.301 0.202 1.00 0.00 C ATOM 798 O GLU A 59 2.830 6.028 0.635 1.00 0.00 O ATOM 799 CB GLU A 59 -0.369 6.204 -0.274 1.00 0.00 C ATOM 800 CG GLU A 59 -0.718 5.313 0.920 1.00 0.00 C ATOM 801 CD GLU A 59 -2.074 5.699 1.514 1.00 0.00 C ATOM 802 OE1 GLU A 59 -3.089 5.424 0.838 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.066 6.261 2.631 1.00 0.00 O ATOM 0 H GLU A 59 -0.135 4.427 -1.993 1.00 0.00 H new ATOM 0 HA GLU A 59 1.413 6.698 -1.332 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.337 7.247 0.043 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.149 6.125 -1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.738 4.269 0.606 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.056 5.401 1.683 1.00 0.00 H new ATOM 810 N GLU A 60 1.718 4.059 0.607 1.00 0.00 N ATOM 811 CA GLU A 60 2.551 3.447 1.628 1.00 0.00 C ATOM 812 C GLU A 60 3.999 3.349 1.144 1.00 0.00 C ATOM 813 O GLU A 60 4.925 3.719 1.865 1.00 0.00 O ATOM 814 CB GLU A 60 2.011 2.072 2.025 1.00 0.00 C ATOM 815 CG GLU A 60 1.169 2.160 3.299 1.00 0.00 C ATOM 816 CD GLU A 60 1.099 0.804 4.005 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.176 0.325 4.422 1.00 0.00 O ATOM 818 OE2 GLU A 60 -0.029 0.277 4.111 1.00 0.00 O ATOM 0 H GLU A 60 0.976 3.460 0.247 1.00 0.00 H new ATOM 0 HA GLU A 60 2.528 4.080 2.515 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.407 1.666 1.213 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.841 1.383 2.180 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.598 2.903 3.972 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.163 2.497 3.051 1.00 0.00 H new ATOM 825 N ALA A 61 4.150 2.848 -0.073 1.00 0.00 N ATOM 826 CA ALA A 61 5.470 2.697 -0.662 1.00 0.00 C ATOM 827 C ALA A 61 6.206 4.037 -0.604 1.00 0.00 C ATOM 828 O ALA A 61 7.313 4.118 -0.073 1.00 0.00 O ATOM 829 CB ALA A 61 5.334 2.168 -2.091 1.00 0.00 C ATOM 0 H ALA A 61 3.380 2.541 -0.668 1.00 0.00 H new ATOM 0 HA ALA A 61 6.060 1.972 -0.101 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.324 2.055 -2.533 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.831 1.201 -2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.750 2.871 -2.685 1.00 0.00 H new ATOM 835 N MET A 62 5.562 5.054 -1.158 1.00 0.00 N ATOM 836 CA MET A 62 6.142 6.386 -1.176 1.00 0.00 C ATOM 837 C MET A 62 6.438 6.874 0.244 1.00 0.00 C ATOM 838 O MET A 62 7.549 7.315 0.534 1.00 0.00 O ATOM 839 CB MET A 62 5.175 7.355 -1.858 1.00 0.00 C ATOM 840 CG MET A 62 5.932 8.383 -2.701 1.00 0.00 C ATOM 841 SD MET A 62 5.005 9.906 -2.785 1.00 0.00 S ATOM 842 CE MET A 62 3.389 9.264 -3.189 1.00 0.00 C ATOM 0 H MET A 62 4.644 4.982 -1.598 1.00 0.00 H new ATOM 0 HA MET A 62 7.080 6.346 -1.729 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.483 6.799 -2.491 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.576 7.867 -1.105 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.914 8.569 -2.267 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.096 7.992 -3.705 1.00 0.00 H new ATOM 0 HE1 MET A 62 2.804 10.038 -3.686 1.00 0.00 H new ATOM 0 HE2 MET A 62 3.494 8.406 -3.853 1.00 0.00 H new ATOM 0 HE3 MET A 62 2.881 8.956 -2.275 1.00 0.00 H new ATOM 852 N ASN A 63 5.424 6.780 1.091 1.00 0.00 N ATOM 853 CA ASN A 63 5.561 7.206 2.473 1.00 0.00 C ATOM 854 C ASN A 63 6.879 6.672 3.039 1.00 0.00 C ATOM 855 O ASN A 63 7.571 7.371 3.777 1.00 0.00 O ATOM 856 CB ASN A 63 4.421 6.660 3.335 1.00 0.00 C ATOM 857 CG ASN A 63 3.610 7.799 3.957 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.137 8.825 4.355 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.303 7.561 4.019 1.00 0.00 N ATOM 0 H ASN A 63 4.503 6.415 0.847 1.00 0.00 H new ATOM 0 HA ASN A 63 5.537 8.296 2.493 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.768 6.034 2.727 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.828 6.026 4.123 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.676 8.259 4.418 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.928 6.680 3.667 1.00 0.00 H new ATOM 866 N TRP A 64 7.185 5.436 2.672 1.00 0.00 N ATOM 867 CA TRP A 64 8.407 4.799 3.134 1.00 0.00 C ATOM 868 C TRP A 64 9.591 5.529 2.496 1.00 0.00 C ATOM 869 O TRP A 64 10.599 5.779 3.155 1.00 0.00 O ATOM 870 CB TRP A 64 8.394 3.300 2.828 1.00 0.00 C ATOM 871 CG TRP A 64 9.613 2.546 3.362 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.712 1.832 4.491 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.911 2.458 2.737 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.974 1.293 4.640 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.726 1.686 3.539 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.381 3.014 1.534 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.060 1.399 3.226 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.716 2.717 1.235 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.550 1.941 2.032 1.00 0.00 C ATOM 0 H TRP A 64 6.608 4.859 2.060 1.00 0.00 H new ATOM 0 HA TRP A 64 8.495 4.874 4.218 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.492 2.860 3.254 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.337 3.160 1.748 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.906 1.695 5.196 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.295 0.713 5.415 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.761 3.622 0.892 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.678 0.792 3.871 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.127 3.119 0.321 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.571 1.757 1.731 1.00 0.00 H new ATOM 890 N LEU A 65 9.428 5.851 1.221 1.00 0.00 N ATOM 891 CA LEU A 65 10.471 6.547 0.486 1.00 0.00 C ATOM 892 C LEU A 65 10.724 7.909 1.136 1.00 0.00 C ATOM 893 O LEU A 65 11.872 8.301 1.338 1.00 0.00 O ATOM 894 CB LEU A 65 10.115 6.631 -0.999 1.00 0.00 C ATOM 895 CG LEU A 65 10.368 5.365 -1.822 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.144 5.007 -2.666 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.631 5.508 -2.674 1.00 0.00 C ATOM 0 H LEU A 65 8.590 5.643 0.678 1.00 0.00 H new ATOM 0 HA LEU A 65 11.407 5.991 0.534 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.060 6.892 -1.085 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.683 7.449 -1.443 1.00 0.00 H new ATOM 0 HG LEU A 65 10.537 4.537 -1.133 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.350 4.104 -3.241 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.289 4.834 -2.012 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.919 5.828 -3.347 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.788 4.595 -3.249 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.516 6.351 -3.356 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.490 5.680 -2.025 1.00 0.00 H new ATOM 909 N LEU A 66 9.632 8.594 1.444 1.00 0.00 N ATOM 910 CA LEU A 66 9.720 9.904 2.067 1.00 0.00 C ATOM 911 C LEU A 66 10.349 9.763 3.454 1.00 0.00 C ATOM 912 O LEU A 66 10.724 10.757 4.074 1.00 0.00 O ATOM 913 CB LEU A 66 8.351 10.585 2.078 1.00 0.00 C ATOM 914 CG LEU A 66 7.568 10.540 0.764 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.198 11.204 0.919 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.378 11.157 -0.378 1.00 0.00 C ATOM 0 H LEU A 66 8.681 8.266 1.274 1.00 0.00 H new ATOM 0 HA LEU A 66 10.371 10.559 1.487 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.744 10.122 2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.489 11.629 2.360 1.00 0.00 H new ATOM 0 HG LEU A 66 7.392 9.496 0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.662 11.158 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.625 10.682 1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.330 12.246 1.212 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.799 11.112 -1.300 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.606 12.197 -0.142 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.307 10.602 -0.506 1.00 0.00 H new ATOM 928 N SER A 67 10.445 8.520 3.902 1.00 0.00 N ATOM 929 CA SER A 67 11.022 8.236 5.205 1.00 0.00 C ATOM 930 C SER A 67 12.329 7.458 5.041 1.00 0.00 C ATOM 931 O SER A 67 13.040 7.218 6.016 1.00 0.00 O ATOM 932 CB SER A 67 10.044 7.451 6.081 1.00 0.00 C ATOM 933 OG SER A 67 9.601 8.212 7.202 1.00 0.00 O ATOM 0 H SER A 67 10.133 7.698 3.386 1.00 0.00 H new ATOM 0 HA SER A 67 11.231 9.184 5.700 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.183 7.151 5.484 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.524 6.537 6.430 1.00 0.00 H new ATOM 0 HG SER A 67 8.977 7.676 7.735 1.00 0.00 H new ATOM 939 N HIS A 68 12.607 7.086 3.800 1.00 0.00 N ATOM 940 CA HIS A 68 13.816 6.340 3.495 1.00 0.00 C ATOM 941 C HIS A 68 14.504 6.954 2.274 1.00 0.00 C ATOM 942 O HIS A 68 15.227 6.267 1.554 1.00 0.00 O ATOM 943 CB HIS A 68 13.506 4.852 3.316 1.00 0.00 C ATOM 944 CG HIS A 68 13.309 4.105 4.613 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.116 3.051 5.002 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.389 4.272 5.607 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.692 2.610 6.177 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.621 3.368 6.550 1.00 0.00 N ATOM 0 H HIS A 68 12.015 7.287 2.994 1.00 0.00 H new ATOM 0 HA HIS A 68 14.511 6.408 4.332 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.606 4.749 2.709 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.320 4.386 2.760 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.904 2.677 4.474 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.605 5.014 5.623 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.119 1.794 6.741 1.00 0.00 H new ATOM 956 N MET A 69 14.253 8.240 2.078 1.00 0.00 N ATOM 957 CA MET A 69 14.839 8.954 0.957 1.00 0.00 C ATOM 958 C MET A 69 16.292 9.335 1.248 1.00 0.00 C ATOM 959 O MET A 69 17.155 9.214 0.380 1.00 0.00 O ATOM 960 CB MET A 69 14.025 10.219 0.675 1.00 0.00 C ATOM 961 CG MET A 69 13.233 10.083 -0.626 1.00 0.00 C ATOM 962 SD MET A 69 14.294 10.409 -2.024 1.00 0.00 S ATOM 963 CE MET A 69 13.344 9.634 -3.322 1.00 0.00 C ATOM 0 H MET A 69 13.652 8.806 2.677 1.00 0.00 H new ATOM 0 HA MET A 69 14.823 8.300 0.085 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.342 10.408 1.503 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.693 11.078 0.610 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.814 9.080 -0.703 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.394 10.779 -0.625 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.015 9.298 -4.113 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.804 8.779 -2.916 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.633 10.352 -3.730 1.00 0.00 H new ATOM 973 N ASP A 70 16.517 9.789 2.472 1.00 0.00 N ATOM 974 CA ASP A 70 17.850 10.189 2.889 1.00 0.00 C ATOM 975 C ASP A 70 18.431 9.122 3.819 1.00 0.00 C ATOM 976 O ASP A 70 18.766 9.410 4.967 1.00 0.00 O ATOM 977 CB ASP A 70 17.814 11.513 3.654 1.00 0.00 C ATOM 978 CG ASP A 70 16.666 11.650 4.656 1.00 0.00 C ATOM 979 OD1 ASP A 70 15.504 11.555 4.205 1.00 0.00 O ATOM 980 OD2 ASP A 70 16.977 11.847 5.851 1.00 0.00 O ATOM 0 H ASP A 70 15.798 9.889 3.189 1.00 0.00 H new ATOM 0 HA ASP A 70 18.462 10.306 1.994 1.00 0.00 H new ATOM 0 HB2 ASP A 70 18.757 11.633 4.187 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.748 12.329 2.935 1.00 0.00 H new ATOM 985 N ASP A 71 18.532 7.912 3.289 1.00 0.00 N ATOM 986 CA ASP A 71 19.066 6.800 4.057 1.00 0.00 C ATOM 987 C ASP A 71 20.134 6.081 3.230 1.00 0.00 C ATOM 988 O ASP A 71 20.120 6.145 2.002 1.00 0.00 O ATOM 989 CB ASP A 71 17.970 5.788 4.397 1.00 0.00 C ATOM 990 CG ASP A 71 17.448 5.859 5.833 1.00 0.00 C ATOM 991 OD1 ASP A 71 18.267 5.624 6.747 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.240 6.145 5.985 1.00 0.00 O ATOM 0 H ASP A 71 18.253 7.677 2.336 1.00 0.00 H new ATOM 0 HA ASP A 71 19.487 7.199 4.980 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.134 5.938 3.714 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.354 4.784 4.215 1.00 0.00 H new ATOM 997 N PRO A 72 21.057 5.395 3.956 1.00 0.00 N ATOM 998 CA PRO A 72 22.130 4.665 3.303 1.00 0.00 C ATOM 999 C PRO A 72 21.609 3.369 2.677 1.00 0.00 C ATOM 1000 O PRO A 72 22.128 2.916 1.657 1.00 0.00 O ATOM 1001 CB PRO A 72 23.162 4.424 4.392 1.00 0.00 C ATOM 1002 CG PRO A 72 22.430 4.616 5.710 1.00 0.00 C ATOM 1003 CD PRO A 72 21.104 5.297 5.412 1.00 0.00 C ATOM 0 HA PRO A 72 22.569 5.217 2.472 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.579 3.419 4.320 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.995 5.122 4.302 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.265 3.656 6.198 1.00 0.00 H new ATOM 0 HG3 PRO A 72 23.026 5.222 6.393 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.265 4.717 5.797 1.00 0.00 H new ATOM 0 HD3 PRO A 72 21.051 6.281 5.877 1.00 0.00 H new ATOM 1011 N ASP A 73 20.590 2.810 3.312 1.00 0.00 N ATOM 1012 CA ASP A 73 19.994 1.576 2.830 1.00 0.00 C ATOM 1013 C ASP A 73 19.363 1.821 1.458 1.00 0.00 C ATOM 1014 O ASP A 73 19.430 0.965 0.578 1.00 0.00 O ATOM 1015 CB ASP A 73 18.894 1.089 3.776 1.00 0.00 C ATOM 1016 CG ASP A 73 19.172 1.319 5.263 1.00 0.00 C ATOM 1017 OD1 ASP A 73 18.797 2.408 5.749 1.00 0.00 O ATOM 1018 OD2 ASP A 73 19.752 0.401 5.881 1.00 0.00 O ATOM 0 H ASP A 73 20.162 3.189 4.157 1.00 0.00 H new ATOM 0 HA ASP A 73 20.780 0.823 2.772 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.962 1.590 3.514 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.740 0.023 3.611 1.00 0.00 H new ATOM 1023 N ILE A 74 18.764 2.995 1.319 1.00 0.00 N ATOM 1024 CA ILE A 74 18.122 3.364 0.069 1.00 0.00 C ATOM 1025 C ILE A 74 19.065 3.056 -1.095 1.00 0.00 C ATOM 1026 O ILE A 74 18.616 2.772 -2.204 1.00 0.00 O ATOM 1027 CB ILE A 74 17.658 4.821 0.115 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.377 5.015 -0.699 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.773 5.766 -0.337 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.208 4.252 -0.072 1.00 0.00 C ATOM 0 H ILE A 74 18.710 3.703 2.051 1.00 0.00 H new ATOM 0 HA ILE A 74 17.221 2.771 -0.085 1.00 0.00 H new ATOM 0 HB ILE A 74 17.423 5.072 1.149 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.135 6.076 -0.755 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.535 4.670 -1.721 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.417 6.795 -0.295 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.635 5.653 0.321 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.063 5.524 -1.359 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.310 4.407 -0.670 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.443 3.188 -0.040 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.037 4.617 0.941 1.00 0.00 H new ATOM 1042 N ASP A 75 20.356 3.121 -0.802 1.00 0.00 N ATOM 1043 CA ASP A 75 21.367 2.852 -1.810 1.00 0.00 C ATOM 1044 C ASP A 75 21.685 1.356 -1.821 1.00 0.00 C ATOM 1045 O ASP A 75 21.988 0.790 -2.870 1.00 0.00 O ATOM 1046 CB ASP A 75 22.662 3.609 -1.507 1.00 0.00 C ATOM 1047 CG ASP A 75 23.129 4.559 -2.612 1.00 0.00 C ATOM 1048 OD1 ASP A 75 22.380 4.687 -3.605 1.00 0.00 O ATOM 1049 OD2 ASP A 75 24.223 5.137 -2.438 1.00 0.00 O ATOM 0 H ASP A 75 20.725 3.356 0.120 1.00 0.00 H new ATOM 0 HA ASP A 75 20.977 3.177 -2.774 1.00 0.00 H new ATOM 0 HB2 ASP A 75 22.524 4.182 -0.590 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.452 2.884 -1.314 1.00 0.00 H new ATOM 1054 N ALA A 76 21.605 0.758 -0.641 1.00 0.00 N ATOM 1055 CA ALA A 76 21.881 -0.662 -0.501 1.00 0.00 C ATOM 1056 C ALA A 76 20.970 -1.449 -1.445 1.00 0.00 C ATOM 1057 O ALA A 76 19.816 -1.076 -1.654 1.00 0.00 O ATOM 1058 CB ALA A 76 21.703 -1.075 0.961 1.00 0.00 C ATOM 0 H ALA A 76 21.353 1.231 0.227 1.00 0.00 H new ATOM 0 HA ALA A 76 22.912 -0.882 -0.778 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.910 -2.140 1.066 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.393 -0.508 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.679 -0.872 1.274 1.00 0.00 H new ATOM 1064 N PRO A 77 21.536 -2.552 -2.004 1.00 0.00 N ATOM 1065 CA PRO A 77 20.787 -3.395 -2.920 1.00 0.00 C ATOM 1066 C PRO A 77 19.771 -4.256 -2.167 1.00 0.00 C ATOM 1067 O PRO A 77 19.914 -4.485 -0.966 1.00 0.00 O ATOM 1068 CB PRO A 77 21.839 -4.217 -3.647 1.00 0.00 C ATOM 1069 CG PRO A 77 23.092 -4.142 -2.790 1.00 0.00 C ATOM 1070 CD PRO A 77 22.899 -3.024 -1.779 1.00 0.00 C ATOM 0 HA PRO A 77 20.190 -2.820 -3.628 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.511 -5.249 -3.770 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.024 -3.820 -4.645 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.264 -5.091 -2.282 1.00 0.00 H new ATOM 0 HG3 PRO A 77 23.968 -3.949 -3.410 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.030 -3.386 -0.759 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.625 -2.225 -1.929 1.00 0.00 H new ATOM 1078 N ILE A 78 18.767 -4.710 -2.903 1.00 0.00 N ATOM 1079 CA ILE A 78 17.727 -5.541 -2.319 1.00 0.00 C ATOM 1080 C ILE A 78 18.246 -6.973 -2.174 1.00 0.00 C ATOM 1081 O ILE A 78 18.289 -7.512 -1.069 1.00 0.00 O ATOM 1082 CB ILE A 78 16.437 -5.434 -3.134 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.860 -4.019 -3.065 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.420 -6.489 -2.691 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.868 -3.775 -4.204 1.00 0.00 C ATOM 0 H ILE A 78 18.651 -4.518 -3.898 1.00 0.00 H new ATOM 0 HA ILE A 78 17.475 -5.190 -1.318 1.00 0.00 H new ATOM 0 HB ILE A 78 16.676 -5.634 -4.179 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.362 -3.872 -2.107 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.668 -3.290 -3.120 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.512 -6.391 -3.286 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.842 -7.484 -2.834 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.181 -6.344 -1.637 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.473 -2.762 -4.131 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.375 -3.899 -5.161 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.049 -4.490 -4.132 1.00 0.00 H new