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 101:sc= 0.661 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -9.07! C(o=-8.4!,f=-18!) USER MOD Set 2.1: A 39 MET CE :methyl 143:sc= -6.37! (180deg=-7.9!) USER MOD Set 2.2: A 62 MET CE :methyl -154:sc= -0.575 (180deg=-1.49) USER MOD Single : A 29 ASN : amide:sc= -0.766 K(o=-0.77,f=-13!) USER MOD Single : A 35 GLN :FLIP amide:sc= -3.13! C(o=-3.8!,f=-3.1!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc=-0.00729 X(o=-0.0073,f=-0.12) USER MOD Single : A 46 CYS SG : rot 127:sc= -7.1! USER MOD Single : A 47 GLN : amide:sc= -1.06 K(o=-1.1,f=-3.7!) USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0.0399 (180deg=0.0354) USER MOD Single : A 52 ASN : amide:sc= -6.43! C(o=-6.4!,f=-7.2!) USER MOD Single : A 53 THR OG1 : rot -34:sc= 0.958 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -3.56! C(o=-3.6!,f=-4.7!) USER MOD Single : A 63 ASN : amide:sc= -0.0208 X(o=-0.021,f=-0.15) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -6.13! C(o=-6.1!,f=-8.8!) USER MOD Single : A 69 MET CE :methyl -173:sc= 0 (180deg=-0.0541) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.379 -6.290 -4.348 1.00 0.00 N ATOM 351 CA ALA A 28 8.178 -4.921 -4.794 1.00 0.00 C ATOM 352 C ALA A 28 7.171 -4.907 -5.946 1.00 0.00 C ATOM 353 O ALA A 28 7.552 -5.032 -7.109 1.00 0.00 O ATOM 354 CB ALA A 28 9.524 -4.310 -5.188 1.00 0.00 C ATOM 0 HA ALA A 28 7.766 -4.311 -3.990 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.374 -3.284 -5.522 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.193 -4.317 -4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.966 -4.894 -5.995 1.00 0.00 H new ATOM 360 N ASN A 29 5.906 -4.755 -5.582 1.00 0.00 N ATOM 361 CA ASN A 29 4.842 -4.723 -6.571 1.00 0.00 C ATOM 362 C ASN A 29 5.316 -3.944 -7.799 1.00 0.00 C ATOM 363 O ASN A 29 5.832 -2.834 -7.674 1.00 0.00 O ATOM 364 CB ASN A 29 3.598 -4.024 -6.019 1.00 0.00 C ATOM 365 CG ASN A 29 2.363 -4.360 -6.857 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.290 -4.082 -8.042 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.398 -4.973 -6.177 1.00 0.00 N ATOM 0 H ASN A 29 5.594 -4.653 -4.616 1.00 0.00 H new ATOM 0 HA ASN A 29 4.592 -5.752 -6.831 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.434 -4.328 -4.985 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.755 -2.945 -6.013 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.533 -5.239 -6.647 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.523 -5.177 -5.185 1.00 0.00 H new ATOM 374 N GLU A 30 5.125 -4.556 -8.959 1.00 0.00 N ATOM 375 CA GLU A 30 5.527 -3.933 -10.209 1.00 0.00 C ATOM 376 C GLU A 30 4.624 -2.738 -10.521 1.00 0.00 C ATOM 377 O GLU A 30 5.030 -1.815 -11.226 1.00 0.00 O ATOM 378 CB GLU A 30 5.511 -4.946 -11.355 1.00 0.00 C ATOM 379 CG GLU A 30 6.904 -5.535 -11.585 1.00 0.00 C ATOM 380 CD GLU A 30 7.488 -5.062 -12.918 1.00 0.00 C ATOM 381 OE1 GLU A 30 7.888 -3.879 -12.973 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.519 -5.893 -13.851 1.00 0.00 O ATOM 0 H GLU A 30 4.697 -5.477 -9.059 1.00 0.00 H new ATOM 0 HA GLU A 30 6.550 -3.572 -10.101 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.807 -5.746 -11.128 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.161 -4.463 -12.267 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.566 -5.242 -10.770 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.848 -6.624 -11.574 1.00 0.00 H new ATOM 389 N GLU A 31 3.415 -2.793 -9.980 1.00 0.00 N ATOM 390 CA GLU A 31 2.452 -1.726 -10.192 1.00 0.00 C ATOM 391 C GLU A 31 2.810 -0.509 -9.337 1.00 0.00 C ATOM 392 O GLU A 31 2.823 0.618 -9.830 1.00 0.00 O ATOM 393 CB GLU A 31 1.029 -2.205 -9.894 1.00 0.00 C ATOM 394 CG GLU A 31 0.095 -1.914 -11.070 1.00 0.00 C ATOM 395 CD GLU A 31 -1.107 -1.080 -10.622 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.733 -1.482 -9.617 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.373 -0.060 -11.294 1.00 0.00 O ATOM 0 H GLU A 31 3.081 -3.559 -9.396 1.00 0.00 H new ATOM 0 HA GLU A 31 2.490 -1.432 -11.241 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.037 -3.275 -9.688 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.655 -1.711 -8.997 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.641 -1.382 -11.850 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.250 -2.852 -11.505 1.00 0.00 H new ATOM 404 N ILE A 32 3.093 -0.778 -8.071 1.00 0.00 N ATOM 405 CA ILE A 32 3.451 0.281 -7.143 1.00 0.00 C ATOM 406 C ILE A 32 4.797 0.881 -7.556 1.00 0.00 C ATOM 407 O ILE A 32 4.996 2.091 -7.462 1.00 0.00 O ATOM 408 CB ILE A 32 3.423 -0.235 -5.704 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.094 -0.926 -5.395 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.729 0.889 -4.712 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.998 -1.294 -3.913 1.00 0.00 C ATOM 0 H ILE A 32 3.082 -1.714 -7.666 1.00 0.00 H new ATOM 0 HA ILE A 32 2.717 1.086 -7.182 1.00 0.00 H new ATOM 0 HB ILE A 32 4.208 -0.983 -5.594 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.267 -0.269 -5.664 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.998 -1.825 -6.004 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.703 0.495 -3.696 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.719 1.296 -4.918 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.984 1.678 -4.815 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.043 -1.784 -3.721 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.812 -1.971 -3.653 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.070 -0.390 -3.308 1.00 0.00 H new ATOM 423 N VAL A 33 5.686 0.007 -8.003 1.00 0.00 N ATOM 424 CA VAL A 33 7.008 0.435 -8.430 1.00 0.00 C ATOM 425 C VAL A 33 6.890 1.194 -9.753 1.00 0.00 C ATOM 426 O VAL A 33 7.480 2.262 -9.914 1.00 0.00 O ATOM 427 CB VAL A 33 7.947 -0.771 -8.513 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.202 -0.432 -9.319 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.311 -1.279 -7.117 1.00 0.00 C ATOM 0 H VAL A 33 5.517 -0.996 -8.079 1.00 0.00 H new ATOM 0 HA VAL A 33 7.443 1.119 -7.701 1.00 0.00 H new ATOM 0 HB VAL A 33 7.421 -1.572 -9.033 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.853 -1.305 -9.363 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.917 -0.140 -10.330 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.731 0.391 -8.839 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.979 -2.136 -7.204 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.809 -0.486 -6.560 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.404 -1.578 -6.591 1.00 0.00 H new ATOM 439 N ALA A 34 6.126 0.613 -10.666 1.00 0.00 N ATOM 440 CA ALA A 34 5.924 1.222 -11.969 1.00 0.00 C ATOM 441 C ALA A 34 5.317 2.615 -11.789 1.00 0.00 C ATOM 442 O ALA A 34 5.512 3.494 -12.626 1.00 0.00 O ATOM 443 CB ALA A 34 5.045 0.310 -12.828 1.00 0.00 C ATOM 0 H ALA A 34 5.640 -0.273 -10.529 1.00 0.00 H new ATOM 0 HA ALA A 34 6.875 1.342 -12.488 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.893 0.767 -13.806 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.534 -0.656 -12.951 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.081 0.169 -12.340 1.00 0.00 H new ATOM 449 N GLN A 35 4.593 2.772 -10.690 1.00 0.00 N ATOM 450 CA GLN A 35 3.956 4.043 -10.389 1.00 0.00 C ATOM 451 C GLN A 35 4.974 5.020 -9.799 1.00 0.00 C ATOM 452 O GLN A 35 5.005 6.191 -10.174 1.00 0.00 O ATOM 453 CB GLN A 35 2.769 3.850 -9.443 1.00 0.00 C ATOM 454 CG GLN A 35 1.494 3.523 -10.223 1.00 0.00 C ATOM 455 CD GLN A 35 0.283 3.455 -9.290 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.025 2.236 -8.826 1.00 0.00 O flip ATOM 457 NE2 GLN A 35 -0.374 4.445 -9.010 1.00 0.00 N flip ATOM 0 H GLN A 35 4.434 2.040 -9.997 1.00 0.00 H new ATOM 0 HA GLN A 35 3.573 4.465 -11.318 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.986 3.045 -8.741 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.618 4.755 -8.854 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.326 4.282 -10.988 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.614 2.571 -10.740 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.121 5.352 -9.401 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.176 4.365 -8.385 1.00 0.00 H new ATOM 466 N LEU A 36 5.783 4.503 -8.886 1.00 0.00 N ATOM 467 CA LEU A 36 6.800 5.316 -8.241 1.00 0.00 C ATOM 468 C LEU A 36 7.888 5.666 -9.258 1.00 0.00 C ATOM 469 O LEU A 36 8.283 6.825 -9.376 1.00 0.00 O ATOM 470 CB LEU A 36 7.332 4.615 -6.989 1.00 0.00 C ATOM 471 CG LEU A 36 6.328 4.424 -5.850 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.720 3.238 -4.967 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.166 5.712 -5.041 1.00 0.00 C ATOM 0 H LEU A 36 5.755 3.531 -8.578 1.00 0.00 H new ATOM 0 HA LEU A 36 6.372 6.257 -7.895 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.713 3.636 -7.279 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.179 5.187 -6.609 1.00 0.00 H new ATOM 0 HG LEU A 36 5.356 4.193 -6.286 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.990 3.124 -4.165 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.743 2.329 -5.568 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.706 3.414 -4.537 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.447 5.549 -4.238 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.128 5.997 -4.615 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.807 6.509 -5.693 1.00 0.00 H new ATOM 485 N VAL A 37 8.342 4.643 -9.967 1.00 0.00 N ATOM 486 CA VAL A 37 9.377 4.828 -10.971 1.00 0.00 C ATOM 487 C VAL A 37 8.930 5.901 -11.966 1.00 0.00 C ATOM 488 O VAL A 37 9.756 6.496 -12.656 1.00 0.00 O ATOM 489 CB VAL A 37 9.703 3.491 -11.639 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.693 3.681 -12.790 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.234 2.483 -10.619 1.00 0.00 C ATOM 0 H VAL A 37 8.012 3.683 -9.866 1.00 0.00 H new ATOM 0 HA VAL A 37 10.300 5.178 -10.509 1.00 0.00 H new ATOM 0 HB VAL A 37 8.779 3.090 -12.055 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.908 2.716 -13.248 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.260 4.348 -13.536 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.617 4.115 -12.407 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.458 1.541 -11.120 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.142 2.874 -10.160 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.481 2.314 -9.849 1.00 0.00 H new ATOM 501 N SER A 38 7.623 6.115 -12.008 1.00 0.00 N ATOM 502 CA SER A 38 7.056 7.106 -12.908 1.00 0.00 C ATOM 503 C SER A 38 6.950 8.457 -12.198 1.00 0.00 C ATOM 504 O SER A 38 7.212 9.499 -12.796 1.00 0.00 O ATOM 505 CB SER A 38 5.683 6.665 -13.418 1.00 0.00 C ATOM 506 OG SER A 38 5.692 6.404 -14.819 1.00 0.00 O ATOM 0 H SER A 38 6.941 5.620 -11.434 1.00 0.00 H new ATOM 0 HA SER A 38 7.718 7.206 -13.768 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.369 5.768 -12.884 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.949 7.440 -13.198 1.00 0.00 H new ATOM 0 HG SER A 38 4.798 6.124 -15.105 1.00 0.00 H new ATOM 512 N MET A 39 6.564 8.396 -10.932 1.00 0.00 N ATOM 513 CA MET A 39 6.420 9.602 -10.134 1.00 0.00 C ATOM 514 C MET A 39 7.723 10.403 -10.110 1.00 0.00 C ATOM 515 O MET A 39 7.704 11.621 -9.940 1.00 0.00 O ATOM 516 CB MET A 39 6.026 9.224 -8.704 1.00 0.00 C ATOM 517 CG MET A 39 4.527 8.932 -8.607 1.00 0.00 C ATOM 518 SD MET A 39 3.991 9.050 -6.909 1.00 0.00 S ATOM 519 CE MET A 39 3.636 7.333 -6.575 1.00 0.00 C ATOM 0 H MET A 39 6.346 7.530 -10.439 1.00 0.00 H new ATOM 0 HA MET A 39 5.643 10.221 -10.583 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.592 8.348 -8.387 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.287 10.036 -8.025 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.970 9.638 -9.223 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.316 7.935 -8.995 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.925 7.094 -5.551 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.569 7.150 -6.703 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.197 6.704 -7.266 1.00 0.00 H new ATOM 529 N GLY A 40 8.824 9.686 -10.284 1.00 0.00 N ATOM 530 CA GLY A 40 10.134 10.315 -10.284 1.00 0.00 C ATOM 531 C GLY A 40 11.011 9.756 -9.163 1.00 0.00 C ATOM 532 O GLY A 40 11.775 10.493 -8.541 1.00 0.00 O ATOM 0 H GLY A 40 8.836 8.676 -10.426 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.620 10.152 -11.246 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.024 11.392 -10.161 1.00 0.00 H new ATOM 536 N PHE A 41 10.873 8.457 -8.938 1.00 0.00 N ATOM 537 CA PHE A 41 11.643 7.790 -7.902 1.00 0.00 C ATOM 538 C PHE A 41 12.588 6.750 -8.506 1.00 0.00 C ATOM 539 O PHE A 41 12.557 6.502 -9.711 1.00 0.00 O ATOM 540 CB PHE A 41 10.643 7.083 -6.986 1.00 0.00 C ATOM 541 CG PHE A 41 9.931 8.015 -6.004 1.00 0.00 C ATOM 542 CD1 PHE A 41 10.513 8.321 -4.814 1.00 0.00 C ATOM 543 CD2 PHE A 41 8.716 8.537 -6.321 1.00 0.00 C ATOM 544 CE1 PHE A 41 9.853 9.187 -3.902 1.00 0.00 C ATOM 545 CE2 PHE A 41 8.056 9.403 -5.409 1.00 0.00 C ATOM 546 CZ PHE A 41 8.638 9.709 -4.219 1.00 0.00 C ATOM 0 H PHE A 41 10.239 7.849 -9.456 1.00 0.00 H new ATOM 0 HA PHE A 41 12.246 8.518 -7.360 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.896 6.580 -7.600 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.166 6.310 -6.423 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.477 7.905 -4.562 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.253 8.293 -7.266 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.316 9.431 -2.957 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.092 9.819 -5.661 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.135 10.367 -3.525 1.00 0.00 H new ATOM 556 N SER A 42 13.407 6.169 -7.642 1.00 0.00 N ATOM 557 CA SER A 42 14.360 5.160 -8.075 1.00 0.00 C ATOM 558 C SER A 42 13.744 3.766 -7.939 1.00 0.00 C ATOM 559 O SER A 42 13.404 3.338 -6.838 1.00 0.00 O ATOM 560 CB SER A 42 15.658 5.247 -7.270 1.00 0.00 C ATOM 561 OG SER A 42 15.808 6.514 -6.634 1.00 0.00 O ATOM 0 H SER A 42 13.431 6.377 -6.644 1.00 0.00 H new ATOM 0 HA SER A 42 14.600 5.344 -9.122 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.671 4.459 -6.517 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.507 5.070 -7.931 1.00 0.00 H new ATOM 0 HG SER A 42 15.569 6.435 -5.687 1.00 0.00 H new ATOM 567 N GLN A 43 13.619 3.097 -9.076 1.00 0.00 N ATOM 568 CA GLN A 43 13.050 1.760 -9.098 1.00 0.00 C ATOM 569 C GLN A 43 13.507 0.968 -7.872 1.00 0.00 C ATOM 570 O GLN A 43 12.685 0.540 -7.063 1.00 0.00 O ATOM 571 CB GLN A 43 13.418 1.029 -10.391 1.00 0.00 C ATOM 572 CG GLN A 43 12.724 -0.332 -10.468 1.00 0.00 C ATOM 573 CD GLN A 43 13.138 -1.089 -11.732 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.306 -1.188 -12.072 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.120 -1.614 -12.406 1.00 0.00 N ATOM 0 H GLN A 43 13.902 3.456 -9.988 1.00 0.00 H new ATOM 0 HA GLN A 43 11.964 1.848 -9.065 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.132 1.636 -11.250 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.498 0.894 -10.442 1.00 0.00 H new ATOM 0 HG2 GLN A 43 12.976 -0.923 -9.587 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.643 -0.194 -10.461 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.166 -1.493 -12.065 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.292 -2.138 -13.264 1.00 0.00 H new ATOM 584 N LEU A 44 14.817 0.797 -7.772 1.00 0.00 N ATOM 585 CA LEU A 44 15.394 0.063 -6.658 1.00 0.00 C ATOM 586 C LEU A 44 14.669 0.452 -5.368 1.00 0.00 C ATOM 587 O LEU A 44 14.196 -0.413 -4.633 1.00 0.00 O ATOM 588 CB LEU A 44 16.908 0.277 -6.602 1.00 0.00 C ATOM 589 CG LEU A 44 17.562 0.082 -5.233 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.746 -1.405 -4.920 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.880 0.854 -5.140 1.00 0.00 C ATOM 0 H LEU A 44 15.496 1.154 -8.444 1.00 0.00 H new ATOM 0 HA LEU A 44 15.252 -1.009 -6.793 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.378 -0.407 -7.308 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.125 1.288 -6.946 1.00 0.00 H new ATOM 0 HG LEU A 44 16.895 0.491 -4.474 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.213 -1.516 -3.941 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.774 -1.899 -4.917 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.382 -1.861 -5.679 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.324 0.698 -4.157 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.566 0.497 -5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.690 1.917 -5.288 1.00 0.00 H new ATOM 603 N HIS A 45 14.606 1.755 -5.132 1.00 0.00 N ATOM 604 CA HIS A 45 13.947 2.269 -3.944 1.00 0.00 C ATOM 605 C HIS A 45 12.450 1.963 -4.014 1.00 0.00 C ATOM 606 O HIS A 45 11.879 1.418 -3.071 1.00 0.00 O ATOM 607 CB HIS A 45 14.240 3.760 -3.762 1.00 0.00 C ATOM 608 CG HIS A 45 15.693 4.126 -3.944 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.100 5.353 -4.441 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.831 3.417 -3.691 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.425 5.369 -4.481 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.875 4.168 -4.016 1.00 0.00 N ATOM 0 H HIS A 45 15.001 2.469 -5.744 1.00 0.00 H new ATOM 0 HA HIS A 45 14.343 1.770 -3.060 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.641 4.327 -4.474 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.921 4.063 -2.765 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.874 2.414 -3.293 1.00 0.00 H new ATOM 0 HE1 HIS A 45 18.040 6.189 -4.822 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.854 3.893 -3.932 1.00 0.00 H new ATOM 620 N CYS A 46 11.856 2.328 -5.141 1.00 0.00 N ATOM 621 CA CYS A 46 10.436 2.099 -5.347 1.00 0.00 C ATOM 622 C CYS A 46 10.104 0.682 -4.876 1.00 0.00 C ATOM 623 O CYS A 46 9.041 0.447 -4.304 1.00 0.00 O ATOM 624 CB CYS A 46 10.032 2.325 -6.805 1.00 0.00 C ATOM 625 SG CYS A 46 10.391 4.052 -7.293 1.00 0.00 S ATOM 0 H CYS A 46 12.332 2.781 -5.921 1.00 0.00 H new ATOM 0 HA CYS A 46 9.861 2.818 -4.764 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.574 1.635 -7.452 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.970 2.115 -6.934 1.00 0.00 H new ATOM 0 HG CYS A 46 11.114 4.056 -8.374 1.00 0.00 H new ATOM 631 N GLN A 47 11.034 -0.226 -5.134 1.00 0.00 N ATOM 632 CA GLN A 47 10.854 -1.614 -4.744 1.00 0.00 C ATOM 633 C GLN A 47 10.897 -1.747 -3.220 1.00 0.00 C ATOM 634 O GLN A 47 9.932 -2.198 -2.605 1.00 0.00 O ATOM 635 CB GLN A 47 11.905 -2.510 -5.402 1.00 0.00 C ATOM 636 CG GLN A 47 11.765 -2.492 -6.925 1.00 0.00 C ATOM 637 CD GLN A 47 12.973 -3.150 -7.595 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.118 -2.844 -7.307 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.655 -4.068 -8.503 1.00 0.00 N ATOM 0 H GLN A 47 11.915 -0.027 -5.609 1.00 0.00 H new ATOM 0 HA GLN A 47 9.875 -1.944 -5.091 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.903 -2.173 -5.121 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.798 -3.531 -5.036 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.854 -3.015 -7.216 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.667 -1.464 -7.273 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.675 -4.276 -8.696 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.391 -4.564 -9.006 1.00 0.00 H new ATOM 648 N LYS A 48 12.026 -1.345 -2.654 1.00 0.00 N ATOM 649 CA LYS A 48 12.207 -1.414 -1.214 1.00 0.00 C ATOM 650 C LYS A 48 10.995 -0.787 -0.522 1.00 0.00 C ATOM 651 O LYS A 48 10.352 -1.424 0.311 1.00 0.00 O ATOM 652 CB LYS A 48 13.541 -0.782 -0.812 1.00 0.00 C ATOM 653 CG LYS A 48 14.714 -1.684 -1.200 1.00 0.00 C ATOM 654 CD LYS A 48 16.051 -1.020 -0.865 1.00 0.00 C ATOM 655 CE LYS A 48 17.172 -2.058 -0.775 1.00 0.00 C ATOM 656 NZ LYS A 48 17.855 -1.970 0.535 1.00 0.00 N ATOM 0 H LYS A 48 12.824 -0.970 -3.167 1.00 0.00 H new ATOM 0 HA LYS A 48 12.260 -2.452 -0.885 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.648 0.189 -1.296 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.554 -0.605 0.263 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.635 -2.636 -0.674 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.671 -1.904 -2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.295 -0.281 -1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.969 -0.486 0.081 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.761 -3.058 -0.911 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.891 -1.896 -1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.555 -2.735 0.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.335 -1.051 0.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.155 -2.062 1.298 1.00 0.00 H new ATOM 670 N ALA A 49 10.720 0.456 -0.892 1.00 0.00 N ATOM 671 CA ALA A 49 9.597 1.176 -0.316 1.00 0.00 C ATOM 672 C ALA A 49 8.386 0.245 -0.237 1.00 0.00 C ATOM 673 O ALA A 49 7.967 -0.143 0.853 1.00 0.00 O ATOM 674 CB ALA A 49 9.315 2.430 -1.147 1.00 0.00 C ATOM 0 H ALA A 49 11.255 0.982 -1.583 1.00 0.00 H new ATOM 0 HA ALA A 49 9.829 1.501 0.698 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.473 2.971 -0.715 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.196 3.072 -1.148 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.075 2.142 -2.171 1.00 0.00 H new ATOM 680 N ALA A 50 7.857 -0.087 -1.405 1.00 0.00 N ATOM 681 CA ALA A 50 6.702 -0.965 -1.482 1.00 0.00 C ATOM 682 C ALA A 50 6.911 -2.157 -0.545 1.00 0.00 C ATOM 683 O ALA A 50 6.128 -2.369 0.380 1.00 0.00 O ATOM 684 CB ALA A 50 6.483 -1.395 -2.933 1.00 0.00 C ATOM 0 H ALA A 50 8.207 0.237 -2.307 1.00 0.00 H new ATOM 0 HA ALA A 50 5.801 -0.444 -1.158 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.616 -2.054 -2.990 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.311 -0.514 -3.551 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.365 -1.924 -3.293 1.00 0.00 H new ATOM 690 N ILE A 51 7.970 -2.905 -0.818 1.00 0.00 N ATOM 691 CA ILE A 51 8.291 -4.070 -0.012 1.00 0.00 C ATOM 692 C ILE A 51 8.193 -3.702 1.470 1.00 0.00 C ATOM 693 O ILE A 51 7.433 -4.316 2.217 1.00 0.00 O ATOM 694 CB ILE A 51 9.652 -4.642 -0.415 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.617 -5.185 -1.845 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.122 -5.697 0.588 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.970 -5.780 -2.239 1.00 0.00 C ATOM 0 H ILE A 51 8.617 -2.727 -1.586 1.00 0.00 H new ATOM 0 HA ILE A 51 7.570 -4.868 -0.191 1.00 0.00 H new ATOM 0 HB ILE A 51 10.382 -3.833 -0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.842 -5.947 -1.930 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.353 -4.384 -2.536 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.091 -6.087 0.278 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.212 -5.245 1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.398 -6.511 0.626 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.918 -6.159 -3.260 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.738 -5.009 -2.177 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.220 -6.597 -1.561 1.00 0.00 H new ATOM 709 N ASN A 52 8.974 -2.701 1.851 1.00 0.00 N ATOM 710 CA ASN A 52 8.985 -2.244 3.231 1.00 0.00 C ATOM 711 C ASN A 52 7.545 -2.054 3.712 1.00 0.00 C ATOM 712 O ASN A 52 7.272 -2.124 4.909 1.00 0.00 O ATOM 713 CB ASN A 52 9.708 -0.902 3.360 1.00 0.00 C ATOM 714 CG ASN A 52 11.185 -1.106 3.703 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.582 -1.149 4.856 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.974 -1.229 2.639 1.00 0.00 N ATOM 0 H ASN A 52 9.603 -2.194 1.229 1.00 0.00 H new ATOM 0 HA ASN A 52 9.503 -2.992 3.831 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.621 -0.347 2.426 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.231 -0.301 4.134 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.977 -1.369 2.761 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.576 -1.183 1.701 1.00 0.00 H new ATOM 723 N THR A 53 6.661 -1.817 2.753 1.00 0.00 N ATOM 724 CA THR A 53 5.256 -1.616 3.064 1.00 0.00 C ATOM 725 C THR A 53 4.400 -2.683 2.377 1.00 0.00 C ATOM 726 O THR A 53 3.261 -2.418 1.995 1.00 0.00 O ATOM 727 CB THR A 53 4.883 -0.187 2.664 1.00 0.00 C ATOM 728 OG1 THR A 53 4.768 -0.243 1.245 1.00 0.00 O ATOM 729 CG2 THR A 53 6.022 0.805 2.907 1.00 0.00 C ATOM 0 H THR A 53 6.891 -1.760 1.761 1.00 0.00 H new ATOM 0 HA THR A 53 5.067 -1.730 4.131 1.00 0.00 H new ATOM 0 HB THR A 53 4.002 0.128 3.223 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.420 -0.882 0.889 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.705 1.804 2.606 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.281 0.810 3.966 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.893 0.509 2.322 1.00 0.00 H new ATOM 737 N SER A 54 4.982 -3.865 2.242 1.00 0.00 N ATOM 738 CA SER A 54 4.287 -4.973 1.608 1.00 0.00 C ATOM 739 C SER A 54 3.433 -4.459 0.447 1.00 0.00 C ATOM 740 O SER A 54 2.351 -4.985 0.187 1.00 0.00 O ATOM 741 CB SER A 54 3.415 -5.725 2.616 1.00 0.00 C ATOM 742 OG SER A 54 3.816 -7.085 2.758 1.00 0.00 O ATOM 0 H SER A 54 5.927 -4.080 2.561 1.00 0.00 H new ATOM 0 HA SER A 54 5.032 -5.669 1.223 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.469 -5.228 3.585 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.374 -5.685 2.295 1.00 0.00 H new ATOM 0 HG SER A 54 3.237 -7.530 3.411 1.00 0.00 H new ATOM 748 N ASN A 55 3.950 -3.438 -0.220 1.00 0.00 N ATOM 749 CA ASN A 55 3.249 -2.847 -1.347 1.00 0.00 C ATOM 750 C ASN A 55 1.760 -2.734 -1.013 1.00 0.00 C ATOM 751 O ASN A 55 0.908 -3.063 -1.837 1.00 0.00 O ATOM 752 CB ASN A 55 3.387 -3.716 -2.598 1.00 0.00 C ATOM 753 CG ASN A 55 3.689 -5.169 -2.227 1.00 0.00 C ATOM 754 OD1 ASN A 55 2.804 -5.965 -1.958 1.00 0.00 O ATOM 755 ND2 ASN A 55 4.984 -5.470 -2.226 1.00 0.00 N ATOM 0 H ASN A 55 4.847 -3.005 -0.001 1.00 0.00 H new ATOM 0 HA ASN A 55 3.685 -1.866 -1.539 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.467 -3.670 -3.180 1.00 0.00 H new ATOM 0 HB3 ASN A 55 4.184 -3.325 -3.230 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.288 -6.415 -1.990 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.674 -4.756 -2.461 1.00 0.00 H new ATOM 762 N ALA A 56 1.492 -2.268 0.198 1.00 0.00 N ATOM 763 CA ALA A 56 0.121 -2.107 0.652 1.00 0.00 C ATOM 764 C ALA A 56 -0.577 -1.053 -0.211 1.00 0.00 C ATOM 765 O ALA A 56 -1.791 -1.105 -0.399 1.00 0.00 O ATOM 766 CB ALA A 56 0.114 -1.742 2.138 1.00 0.00 C ATOM 0 H ALA A 56 2.201 -1.997 0.879 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.431 -3.041 0.543 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.915 -1.621 2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.595 -2.536 2.710 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.657 -0.809 2.286 1.00 0.00 H new ATOM 772 N GLY A 57 0.222 -0.122 -0.712 1.00 0.00 N ATOM 773 CA GLY A 57 -0.304 0.942 -1.550 1.00 0.00 C ATOM 774 C GLY A 57 0.809 1.898 -1.985 1.00 0.00 C ATOM 775 O GLY A 57 1.777 2.103 -1.254 1.00 0.00 O ATOM 0 H GLY A 57 1.229 -0.083 -0.554 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.785 0.513 -2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.070 1.494 -1.005 1.00 0.00 H new ATOM 779 N VAL A 58 0.635 2.456 -3.174 1.00 0.00 N ATOM 780 CA VAL A 58 1.612 3.384 -3.716 1.00 0.00 C ATOM 781 C VAL A 58 1.968 4.423 -2.650 1.00 0.00 C ATOM 782 O VAL A 58 3.139 4.751 -2.464 1.00 0.00 O ATOM 783 CB VAL A 58 1.081 4.010 -5.007 1.00 0.00 C ATOM 784 CG1 VAL A 58 2.045 5.072 -5.539 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.807 2.939 -6.063 1.00 0.00 C ATOM 0 H VAL A 58 -0.169 2.283 -3.777 1.00 0.00 H new ATOM 0 HA VAL A 58 2.531 2.860 -3.980 1.00 0.00 H new ATOM 0 HB VAL A 58 0.136 4.502 -4.777 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.643 5.501 -6.457 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.167 5.858 -4.794 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.013 4.614 -5.745 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.430 3.411 -6.971 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.730 2.405 -6.288 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.065 2.236 -5.685 1.00 0.00 H new ATOM 795 N GLU A 59 0.936 4.911 -1.978 1.00 0.00 N ATOM 796 CA GLU A 59 1.125 5.906 -0.936 1.00 0.00 C ATOM 797 C GLU A 59 2.058 5.366 0.150 1.00 0.00 C ATOM 798 O GLU A 59 2.927 6.086 0.641 1.00 0.00 O ATOM 799 CB GLU A 59 -0.216 6.338 -0.341 1.00 0.00 C ATOM 800 CG GLU A 59 -0.559 5.509 0.898 1.00 0.00 C ATOM 801 CD GLU A 59 -1.982 5.803 1.379 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.169 6.889 1.968 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.851 4.935 1.145 1.00 0.00 O ATOM 0 H GLU A 59 -0.034 4.636 -2.135 1.00 0.00 H new ATOM 0 HA GLU A 59 1.588 6.787 -1.381 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.177 7.395 -0.076 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.002 6.225 -1.087 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.461 4.448 0.668 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.151 5.729 1.695 1.00 0.00 H new ATOM 810 N GLU A 60 1.848 4.104 0.493 1.00 0.00 N ATOM 811 CA GLU A 60 2.659 3.460 1.511 1.00 0.00 C ATOM 812 C GLU A 60 4.119 3.385 1.059 1.00 0.00 C ATOM 813 O GLU A 60 5.022 3.770 1.799 1.00 0.00 O ATOM 814 CB GLU A 60 2.117 2.068 1.845 1.00 0.00 C ATOM 815 CG GLU A 60 1.230 2.110 3.092 1.00 0.00 C ATOM 816 CD GLU A 60 1.744 1.146 4.163 1.00 0.00 C ATOM 817 OE1 GLU A 60 1.841 -0.058 3.843 1.00 0.00 O ATOM 818 OE2 GLU A 60 2.028 1.636 5.278 1.00 0.00 O ATOM 0 H GLU A 60 1.127 3.510 0.083 1.00 0.00 H new ATOM 0 HA GLU A 60 2.611 4.061 2.419 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.545 1.684 1.000 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.947 1.380 2.007 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.206 3.124 3.492 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.206 1.849 2.824 1.00 0.00 H new ATOM 825 N ALA A 61 4.304 2.887 -0.155 1.00 0.00 N ATOM 826 CA ALA A 61 5.638 2.757 -0.715 1.00 0.00 C ATOM 827 C ALA A 61 6.353 4.107 -0.636 1.00 0.00 C ATOM 828 O ALA A 61 7.443 4.204 -0.075 1.00 0.00 O ATOM 829 CB ALA A 61 5.541 2.231 -2.149 1.00 0.00 C ATOM 0 H ALA A 61 3.552 2.569 -0.766 1.00 0.00 H new ATOM 0 HA ALA A 61 6.226 2.039 -0.144 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.542 2.133 -2.569 1.00 0.00 H new ATOM 0 HB2 ALA A 61 5.052 1.257 -2.147 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.960 2.928 -2.754 1.00 0.00 H new ATOM 835 N MET A 62 5.711 5.115 -1.208 1.00 0.00 N ATOM 836 CA MET A 62 6.272 6.455 -1.209 1.00 0.00 C ATOM 837 C MET A 62 6.530 6.943 0.218 1.00 0.00 C ATOM 838 O MET A 62 7.632 7.388 0.537 1.00 0.00 O ATOM 839 CB MET A 62 5.306 7.413 -1.909 1.00 0.00 C ATOM 840 CG MET A 62 6.068 8.473 -2.708 1.00 0.00 C ATOM 841 SD MET A 62 5.078 9.950 -2.860 1.00 0.00 S ATOM 842 CE MET A 62 3.500 9.225 -3.273 1.00 0.00 C ATOM 0 H MET A 62 4.808 5.030 -1.674 1.00 0.00 H new ATOM 0 HA MET A 62 7.223 6.430 -1.742 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.650 6.852 -2.575 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.669 7.898 -1.169 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.010 8.706 -2.212 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.315 8.087 -3.697 1.00 0.00 H new ATOM 0 HE1 MET A 62 2.906 9.944 -3.837 1.00 0.00 H new ATOM 0 HE2 MET A 62 3.657 8.331 -3.877 1.00 0.00 H new ATOM 0 HE3 MET A 62 2.972 8.957 -2.358 1.00 0.00 H new ATOM 852 N ASN A 63 5.495 6.844 1.040 1.00 0.00 N ATOM 853 CA ASN A 63 5.596 7.269 2.425 1.00 0.00 C ATOM 854 C ASN A 63 6.902 6.743 3.022 1.00 0.00 C ATOM 855 O ASN A 63 7.578 7.450 3.768 1.00 0.00 O ATOM 856 CB ASN A 63 4.438 6.714 3.257 1.00 0.00 C ATOM 857 CG ASN A 63 3.571 7.845 3.814 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.057 8.834 4.338 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.264 7.645 3.671 1.00 0.00 N ATOM 0 H ASN A 63 4.582 6.475 0.773 1.00 0.00 H new ATOM 0 HA ASN A 63 5.566 8.358 2.446 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.828 6.053 2.642 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.830 6.114 4.078 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.601 8.342 4.010 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.924 6.794 3.223 1.00 0.00 H new ATOM 866 N TRP A 64 7.219 5.505 2.672 1.00 0.00 N ATOM 867 CA TRP A 64 8.433 4.875 3.164 1.00 0.00 C ATOM 868 C TRP A 64 9.628 5.609 2.551 1.00 0.00 C ATOM 869 O TRP A 64 10.620 5.863 3.232 1.00 0.00 O ATOM 870 CB TRP A 64 8.434 3.375 2.863 1.00 0.00 C ATOM 871 CG TRP A 64 9.658 2.633 3.401 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.772 1.951 4.549 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.948 2.525 2.761 1.00 0.00 C ATOM 874 NE1 TRP A 64 11.034 1.414 4.695 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.772 1.774 3.574 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.402 3.045 1.537 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.101 1.474 3.251 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.733 2.737 1.228 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.576 1.982 2.035 1.00 0.00 C ATOM 0 H TRP A 64 6.656 4.921 2.053 1.00 0.00 H new ATOM 0 HA TRP A 64 8.495 4.953 4.249 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.535 2.929 3.289 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.380 3.231 1.784 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.976 1.836 5.269 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.365 0.855 5.482 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.774 3.635 0.886 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.726 0.883 3.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.132 3.113 0.297 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.592 1.788 1.726 1.00 0.00 H new ATOM 890 N LEU A 65 9.493 5.928 1.273 1.00 0.00 N ATOM 891 CA LEU A 65 10.549 6.627 0.561 1.00 0.00 C ATOM 892 C LEU A 65 10.752 8.009 1.186 1.00 0.00 C ATOM 893 O LEU A 65 11.885 8.454 1.363 1.00 0.00 O ATOM 894 CB LEU A 65 10.247 6.670 -0.939 1.00 0.00 C ATOM 895 CG LEU A 65 10.605 5.411 -1.731 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.434 4.963 -2.607 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.884 5.620 -2.545 1.00 0.00 C ATOM 0 H LEU A 65 8.668 5.715 0.712 1.00 0.00 H new ATOM 0 HA LEU A 65 11.493 6.090 0.658 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.183 6.867 -1.070 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.783 7.514 -1.374 1.00 0.00 H new ATOM 0 HG LEU A 65 10.803 4.607 -1.023 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.715 4.066 -3.159 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.571 4.746 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.180 5.757 -3.309 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.116 4.710 -3.098 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.740 6.443 -3.245 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.709 5.856 -1.873 1.00 0.00 H new ATOM 909 N LEU A 66 9.637 8.649 1.505 1.00 0.00 N ATOM 910 CA LEU A 66 9.678 9.970 2.107 1.00 0.00 C ATOM 911 C LEU A 66 10.332 9.877 3.488 1.00 0.00 C ATOM 912 O LEU A 66 10.665 10.896 4.091 1.00 0.00 O ATOM 913 CB LEU A 66 8.281 10.593 2.130 1.00 0.00 C ATOM 914 CG LEU A 66 7.524 10.590 0.800 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.125 11.189 0.964 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.328 11.301 -0.290 1.00 0.00 C ATOM 0 H LEU A 66 8.699 8.277 1.358 1.00 0.00 H new ATOM 0 HA LEU A 66 10.292 10.642 1.507 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.680 10.062 2.869 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.370 11.624 2.473 1.00 0.00 H new ATOM 0 HG LEU A 66 7.396 9.555 0.482 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.608 11.175 0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.561 10.602 1.689 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.208 12.217 1.316 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.768 11.285 -1.225 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.509 12.334 0.007 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.281 10.792 -0.430 1.00 0.00 H new ATOM 928 N SER A 67 10.495 8.645 3.947 1.00 0.00 N ATOM 929 CA SER A 67 11.103 8.405 5.245 1.00 0.00 C ATOM 930 C SER A 67 12.412 7.631 5.075 1.00 0.00 C ATOM 931 O SER A 67 13.174 7.477 6.028 1.00 0.00 O ATOM 932 CB SER A 67 10.151 7.642 6.167 1.00 0.00 C ATOM 933 OG SER A 67 9.120 8.480 6.682 1.00 0.00 O ATOM 0 H SER A 67 10.217 7.803 3.444 1.00 0.00 H new ATOM 0 HA SER A 67 11.316 9.369 5.706 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.704 6.812 5.620 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.715 7.211 6.994 1.00 0.00 H new ATOM 0 HG SER A 67 8.532 7.955 7.265 1.00 0.00 H new ATOM 939 N HIS A 68 12.632 7.164 3.855 1.00 0.00 N ATOM 940 CA HIS A 68 13.835 6.409 3.548 1.00 0.00 C ATOM 941 C HIS A 68 14.495 6.984 2.293 1.00 0.00 C ATOM 942 O HIS A 68 15.182 6.269 1.565 1.00 0.00 O ATOM 943 CB HIS A 68 13.523 4.917 3.422 1.00 0.00 C ATOM 944 CG HIS A 68 13.376 4.206 4.747 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.121 3.090 5.085 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.564 4.465 5.812 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.765 2.703 6.301 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.799 3.556 6.749 1.00 0.00 N ATOM 0 H HIS A 68 11.997 7.294 3.067 1.00 0.00 H new ATOM 0 HA HIS A 68 14.547 6.504 4.368 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.602 4.796 2.852 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.317 4.437 2.850 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.824 2.642 4.498 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.851 5.273 5.881 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.169 1.860 6.843 1.00 0.00 H new ATOM 956 N MET A 69 14.265 8.271 2.079 1.00 0.00 N ATOM 957 CA MET A 69 14.829 8.951 0.926 1.00 0.00 C ATOM 958 C MET A 69 16.315 9.249 1.137 1.00 0.00 C ATOM 959 O MET A 69 17.122 9.075 0.226 1.00 0.00 O ATOM 960 CB MET A 69 14.075 10.260 0.685 1.00 0.00 C ATOM 961 CG MET A 69 13.278 10.202 -0.620 1.00 0.00 C ATOM 962 SD MET A 69 14.356 10.516 -2.008 1.00 0.00 S ATOM 963 CE MET A 69 13.391 9.788 -3.321 1.00 0.00 C ATOM 0 H MET A 69 13.695 8.861 2.685 1.00 0.00 H new ATOM 0 HA MET A 69 14.728 8.299 0.059 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.400 10.454 1.519 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.782 11.089 0.647 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.810 9.223 -0.727 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.475 10.939 -0.599 1.00 0.00 H new ATOM 0 HE1 MET A 69 13.974 9.785 -4.242 1.00 0.00 H new ATOM 0 HE2 MET A 69 13.128 8.764 -3.055 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.481 10.369 -3.469 1.00 0.00 H new ATOM 973 N ASP A 70 16.630 9.693 2.345 1.00 0.00 N ATOM 974 CA ASP A 70 18.005 10.017 2.687 1.00 0.00 C ATOM 975 C ASP A 70 18.519 9.010 3.718 1.00 0.00 C ATOM 976 O ASP A 70 18.908 9.390 4.822 1.00 0.00 O ATOM 977 CB ASP A 70 18.105 11.415 3.301 1.00 0.00 C ATOM 978 CG ASP A 70 19.425 12.143 3.039 1.00 0.00 C ATOM 979 OD1 ASP A 70 19.626 12.552 1.876 1.00 0.00 O ATOM 980 OD2 ASP A 70 20.202 12.274 4.009 1.00 0.00 O ATOM 0 H ASP A 70 15.958 9.836 3.099 1.00 0.00 H new ATOM 0 HA ASP A 70 18.598 9.982 1.773 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.288 12.025 2.914 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.960 11.334 4.378 1.00 0.00 H new ATOM 985 N ASP A 71 18.506 7.746 3.321 1.00 0.00 N ATOM 986 CA ASP A 71 18.966 6.682 4.197 1.00 0.00 C ATOM 987 C ASP A 71 20.105 5.922 3.514 1.00 0.00 C ATOM 988 O ASP A 71 20.212 5.927 2.288 1.00 0.00 O ATOM 989 CB ASP A 71 17.843 5.686 4.492 1.00 0.00 C ATOM 990 CG ASP A 71 17.329 5.698 5.933 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.988 6.359 6.764 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.289 5.047 6.170 1.00 0.00 O ATOM 0 H ASP A 71 18.184 7.435 2.404 1.00 0.00 H new ATOM 0 HA ASP A 71 19.300 7.135 5.131 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.008 5.894 3.823 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.197 4.682 4.257 1.00 0.00 H new ATOM 997 N PRO A 72 20.948 5.269 4.357 1.00 0.00 N ATOM 998 CA PRO A 72 22.075 4.506 3.848 1.00 0.00 C ATOM 999 C PRO A 72 21.609 3.184 3.235 1.00 0.00 C ATOM 1000 O PRO A 72 22.364 2.527 2.520 1.00 0.00 O ATOM 1001 CB PRO A 72 22.994 4.316 5.043 1.00 0.00 C ATOM 1002 CG PRO A 72 22.138 4.572 6.272 1.00 0.00 C ATOM 1003 CD PRO A 72 20.852 5.241 5.814 1.00 0.00 C ATOM 0 HA PRO A 72 22.598 5.016 3.039 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.410 3.309 5.060 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.836 5.008 5.002 1.00 0.00 H new ATOM 0 HG2 PRO A 72 21.919 3.636 6.786 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.668 5.209 6.980 1.00 0.00 H new ATOM 0 HD2 PRO A 72 19.976 4.682 6.143 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.761 6.247 6.224 1.00 0.00 H new ATOM 1011 N ASP A 73 20.368 2.833 3.539 1.00 0.00 N ATOM 1012 CA ASP A 73 19.792 1.600 3.027 1.00 0.00 C ATOM 1013 C ASP A 73 19.242 1.845 1.621 1.00 0.00 C ATOM 1014 O ASP A 73 19.367 0.991 0.744 1.00 0.00 O ATOM 1015 CB ASP A 73 18.638 1.123 3.910 1.00 0.00 C ATOM 1016 CG ASP A 73 18.870 1.274 5.415 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.640 0.451 5.956 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.272 2.208 5.991 1.00 0.00 O ATOM 0 H ASP A 73 19.745 3.380 4.133 1.00 0.00 H new ATOM 0 HA ASP A 73 20.574 0.841 3.016 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.740 1.677 3.639 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.443 0.073 3.691 1.00 0.00 H new ATOM 1023 N ILE A 74 18.644 3.015 1.449 1.00 0.00 N ATOM 1024 CA ILE A 74 18.074 3.383 0.164 1.00 0.00 C ATOM 1025 C ILE A 74 19.076 3.056 -0.945 1.00 0.00 C ATOM 1026 O ILE A 74 18.684 2.753 -2.071 1.00 0.00 O ATOM 1027 CB ILE A 74 17.625 4.845 0.176 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.389 5.046 -0.704 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.772 5.774 -0.226 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.181 4.303 -0.130 1.00 0.00 C ATOM 0 H ILE A 74 18.542 3.721 2.178 1.00 0.00 H new ATOM 0 HA ILE A 74 17.175 2.800 -0.036 1.00 0.00 H new ATOM 0 HB ILE A 74 17.341 5.107 1.195 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.163 6.109 -0.782 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.594 4.689 -1.713 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.426 6.808 -0.209 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.598 5.657 0.475 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.110 5.521 -1.231 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.316 4.462 -0.774 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.402 3.237 -0.076 1.00 0.00 H new ATOM 0 HD13 ILE A 74 14.963 4.680 0.869 1.00 0.00 H new ATOM 1042 N ASP A 75 20.350 3.129 -0.589 1.00 0.00 N ATOM 1043 CA ASP A 75 21.411 2.845 -1.540 1.00 0.00 C ATOM 1044 C ASP A 75 21.738 1.351 -1.501 1.00 0.00 C ATOM 1045 O ASP A 75 22.075 0.758 -2.525 1.00 0.00 O ATOM 1046 CB ASP A 75 22.684 3.617 -1.192 1.00 0.00 C ATOM 1047 CG ASP A 75 23.221 3.377 0.220 1.00 0.00 C ATOM 1048 OD1 ASP A 75 23.656 2.233 0.475 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.185 4.342 1.013 1.00 0.00 O ATOM 0 H ASP A 75 20.672 3.381 0.346 1.00 0.00 H new ATOM 0 HA ASP A 75 21.066 3.146 -2.529 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.460 3.350 -1.910 1.00 0.00 H new ATOM 0 HB3 ASP A 75 22.489 4.683 -1.314 1.00 0.00 H new ATOM 1054 N ALA A 76 21.628 0.784 -0.308 1.00 0.00 N ATOM 1055 CA ALA A 76 21.909 -0.629 -0.122 1.00 0.00 C ATOM 1056 C ALA A 76 21.078 -1.445 -1.115 1.00 0.00 C ATOM 1057 O ALA A 76 19.960 -1.062 -1.456 1.00 0.00 O ATOM 1058 CB ALA A 76 21.628 -1.018 1.331 1.00 0.00 C ATOM 0 H ALA A 76 21.348 1.278 0.539 1.00 0.00 H new ATOM 0 HA ALA A 76 22.960 -0.841 -0.319 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.839 -2.078 1.471 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.263 -0.431 1.994 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.581 -0.822 1.564 1.00 0.00 H new ATOM 1064 N PRO A 77 21.671 -2.583 -1.563 1.00 0.00 N ATOM 1065 CA PRO A 77 20.998 -3.456 -2.510 1.00 0.00 C ATOM 1066 C PRO A 77 19.893 -4.261 -1.823 1.00 0.00 C ATOM 1067 O PRO A 77 19.958 -4.511 -0.620 1.00 0.00 O ATOM 1068 CB PRO A 77 22.098 -4.331 -3.089 1.00 0.00 C ATOM 1069 CG PRO A 77 23.262 -4.237 -2.115 1.00 0.00 C ATOM 1070 CD PRO A 77 22.995 -3.068 -1.181 1.00 0.00 C ATOM 0 HA PRO A 77 20.488 -2.906 -3.301 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.761 -5.362 -3.196 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.390 -3.986 -4.081 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.362 -5.163 -1.549 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.199 -4.090 -2.653 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.016 -3.382 -0.137 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.750 -2.290 -1.295 1.00 0.00 H new ATOM 1078 N ILE A 78 18.904 -4.645 -2.617 1.00 0.00 N ATOM 1079 CA ILE A 78 17.787 -5.417 -2.101 1.00 0.00 C ATOM 1080 C ILE A 78 18.253 -6.843 -1.800 1.00 0.00 C ATOM 1081 O ILE A 78 18.066 -7.339 -0.691 1.00 0.00 O ATOM 1082 CB ILE A 78 16.598 -5.348 -3.062 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.867 -4.010 -2.935 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.658 -6.537 -2.858 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.909 -3.794 -4.108 1.00 0.00 C ATOM 0 H ILE A 78 18.853 -4.436 -3.614 1.00 0.00 H new ATOM 0 HA ILE A 78 17.433 -4.993 -1.162 1.00 0.00 H new ATOM 0 HB ILE A 78 16.979 -5.411 -4.081 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.311 -3.983 -1.998 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.593 -3.197 -2.899 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.822 -6.463 -3.553 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.200 -7.465 -3.040 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.281 -6.531 -1.835 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.403 -2.836 -3.993 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.471 -3.797 -5.042 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.170 -4.595 -4.126 1.00 0.00 H new