USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 363 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 SER OG : rot 104:sc= 0.55 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -6.48! C(o=-5.9!,f=-12!) USER MOD Single : A 29 ASN : amide:sc= -1.97 K(o=-2,f=-15!) USER MOD Single : A 35 GLN : amide:sc= -4.42! C(o=-4.4!,f=-4.4!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 156:sc= -4.18! (180deg=-5.93!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 46 CYS SG : rot 129:sc= -7.58! USER MOD Single : A 47 GLN : amide:sc= -0.379 X(o=-0.38,f=0) USER MOD Single : A 48 LYS NZ :NH3+ -168:sc= 1.25 (180deg=1.18) USER MOD Single : A 52 ASN : amide:sc= -21.3! C(o=-21!,f=-31!) USER MOD Single : A 53 THR OG1 : rot -78:sc= 0.069 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.84! C(o=-2.8!,f=-3.9!) USER MOD Single : A 62 MET CE :methyl -132:sc= -7.18! (180deg=-9.71!) USER MOD Single : A 63 ASN : amide:sc= -0.234 K(o=-0.23,f=-1.3!) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -9.82! C(o=-9.8!,f=-12!) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.475 -6.295 -4.473 1.00 0.00 N ATOM 351 CA ALA A 28 8.248 -4.920 -4.881 1.00 0.00 C ATOM 352 C ALA A 28 7.229 -4.892 -6.022 1.00 0.00 C ATOM 353 O ALA A 28 7.602 -4.931 -7.193 1.00 0.00 O ATOM 354 CB ALA A 28 9.580 -4.276 -5.273 1.00 0.00 C ATOM 0 HA ALA A 28 7.835 -4.339 -4.056 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.409 -3.244 -5.579 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.258 -4.294 -4.420 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.023 -4.831 -6.100 1.00 0.00 H new ATOM 360 N ASN A 29 5.962 -4.825 -5.639 1.00 0.00 N ATOM 361 CA ASN A 29 4.886 -4.791 -6.615 1.00 0.00 C ATOM 362 C ASN A 29 5.307 -3.922 -7.802 1.00 0.00 C ATOM 363 O ASN A 29 5.652 -2.754 -7.629 1.00 0.00 O ATOM 364 CB ASN A 29 3.616 -4.187 -6.014 1.00 0.00 C ATOM 365 CG ASN A 29 2.401 -4.473 -6.899 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.330 -4.073 -8.050 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.451 -5.186 -6.300 1.00 0.00 N ATOM 0 H ASN A 29 5.657 -4.793 -4.666 1.00 0.00 H new ATOM 0 HA ASN A 29 4.684 -5.815 -6.930 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.450 -4.598 -5.018 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.741 -3.110 -5.898 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.600 -5.429 -6.807 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.574 -5.489 -5.334 1.00 0.00 H new ATOM 374 N GLU A 30 5.265 -4.526 -8.981 1.00 0.00 N ATOM 375 CA GLU A 30 5.637 -3.822 -10.196 1.00 0.00 C ATOM 376 C GLU A 30 4.676 -2.660 -10.452 1.00 0.00 C ATOM 377 O GLU A 30 5.052 -1.661 -11.064 1.00 0.00 O ATOM 378 CB GLU A 30 5.677 -4.775 -11.392 1.00 0.00 C ATOM 379 CG GLU A 30 7.023 -5.498 -11.473 1.00 0.00 C ATOM 380 CD GLU A 30 7.636 -5.362 -12.868 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.862 -5.487 -13.842 1.00 0.00 O ATOM 382 OE2 GLU A 30 8.863 -5.135 -12.929 1.00 0.00 O ATOM 0 H GLU A 30 4.979 -5.495 -9.120 1.00 0.00 H new ATOM 0 HA GLU A 30 6.640 -3.416 -10.064 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.873 -5.505 -11.306 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.504 -4.217 -12.312 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.706 -5.086 -10.730 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.888 -6.553 -11.232 1.00 0.00 H new ATOM 389 N GLU A 31 3.453 -2.829 -9.972 1.00 0.00 N ATOM 390 CA GLU A 31 2.434 -1.807 -10.141 1.00 0.00 C ATOM 391 C GLU A 31 2.737 -0.602 -9.248 1.00 0.00 C ATOM 392 O GLU A 31 2.597 0.543 -9.676 1.00 0.00 O ATOM 393 CB GLU A 31 1.040 -2.368 -9.850 1.00 0.00 C ATOM 394 CG GLU A 31 0.060 -2.006 -10.967 1.00 0.00 C ATOM 395 CD GLU A 31 -1.145 -1.243 -10.414 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.564 -1.585 -9.287 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.620 -0.335 -11.130 1.00 0.00 O ATOM 0 H GLU A 31 3.144 -3.659 -9.466 1.00 0.00 H new ATOM 0 HA GLU A 31 2.447 -1.477 -11.180 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.095 -3.452 -9.746 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.677 -1.975 -8.901 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.566 -1.399 -11.717 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.278 -2.914 -11.467 1.00 0.00 H new ATOM 404 N ILE A 32 3.147 -0.901 -8.024 1.00 0.00 N ATOM 405 CA ILE A 32 3.471 0.144 -7.068 1.00 0.00 C ATOM 406 C ILE A 32 4.765 0.839 -7.497 1.00 0.00 C ATOM 407 O ILE A 32 4.890 2.057 -7.373 1.00 0.00 O ATOM 408 CB ILE A 32 3.522 -0.426 -5.649 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.217 -1.146 -5.300 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.865 0.664 -4.632 1.00 0.00 C ATOM 411 CD1 ILE A 32 2.238 -1.649 -3.855 1.00 0.00 C ATOM 0 H ILE A 32 3.262 -1.852 -7.673 1.00 0.00 H new ATOM 0 HA ILE A 32 2.689 0.904 -7.055 1.00 0.00 H new ATOM 0 HB ILE A 32 4.320 -1.167 -5.607 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.375 -0.469 -5.441 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.068 -1.986 -5.979 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.895 0.232 -3.632 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.838 1.092 -4.872 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.106 1.446 -4.667 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.299 -2.157 -3.633 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.067 -2.345 -3.724 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.363 -0.804 -3.177 1.00 0.00 H new ATOM 423 N VAL A 33 5.694 0.036 -7.994 1.00 0.00 N ATOM 424 CA VAL A 33 6.973 0.559 -8.443 1.00 0.00 C ATOM 425 C VAL A 33 6.777 1.316 -9.759 1.00 0.00 C ATOM 426 O VAL A 33 7.170 2.475 -9.877 1.00 0.00 O ATOM 427 CB VAL A 33 7.993 -0.576 -8.553 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.321 -0.066 -9.117 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.198 -1.261 -7.200 1.00 0.00 C ATOM 0 H VAL A 33 5.586 -0.973 -8.096 1.00 0.00 H new ATOM 0 HA VAL A 33 7.372 1.267 -7.717 1.00 0.00 H new ATOM 0 HB VAL A 33 7.597 -1.317 -9.247 1.00 0.00 H new ATOM 0 HG11 VAL A 33 10.029 -0.892 -9.185 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.157 0.354 -10.109 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.724 0.704 -8.459 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.928 -2.064 -7.306 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.562 -0.533 -6.475 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.251 -1.675 -6.854 1.00 0.00 H new ATOM 439 N ALA A 34 6.168 0.628 -10.714 1.00 0.00 N ATOM 440 CA ALA A 34 5.915 1.221 -12.017 1.00 0.00 C ATOM 441 C ALA A 34 5.295 2.607 -11.830 1.00 0.00 C ATOM 442 O ALA A 34 5.465 3.486 -12.673 1.00 0.00 O ATOM 443 CB ALA A 34 5.020 0.288 -12.836 1.00 0.00 C ATOM 0 H ALA A 34 5.843 -0.333 -10.612 1.00 0.00 H new ATOM 0 HA ALA A 34 6.846 1.348 -12.569 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.830 0.732 -13.813 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.518 -0.673 -12.965 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.074 0.140 -12.314 1.00 0.00 H new ATOM 449 N GLN A 35 4.589 2.760 -10.719 1.00 0.00 N ATOM 450 CA GLN A 35 3.944 4.025 -10.410 1.00 0.00 C ATOM 451 C GLN A 35 4.962 5.016 -9.843 1.00 0.00 C ATOM 452 O GLN A 35 4.988 6.180 -10.241 1.00 0.00 O ATOM 453 CB GLN A 35 2.777 3.823 -9.442 1.00 0.00 C ATOM 454 CG GLN A 35 1.548 3.274 -10.170 1.00 0.00 C ATOM 455 CD GLN A 35 0.396 3.028 -9.194 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.369 3.917 -8.859 1.00 0.00 O ATOM 457 NE2 GLN A 35 0.316 1.774 -8.757 1.00 0.00 N ATOM 0 H GLN A 35 4.450 2.029 -10.022 1.00 0.00 H new ATOM 0 HA GLN A 35 3.539 4.439 -11.334 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.072 3.135 -8.650 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.528 4.771 -8.965 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.233 3.978 -10.940 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.806 2.343 -10.675 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.989 1.078 -9.078 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.419 1.508 -8.101 1.00 0.00 H new ATOM 466 N LEU A 36 5.775 4.519 -8.923 1.00 0.00 N ATOM 467 CA LEU A 36 6.792 5.346 -8.297 1.00 0.00 C ATOM 468 C LEU A 36 7.847 5.724 -9.338 1.00 0.00 C ATOM 469 O LEU A 36 8.154 6.902 -9.517 1.00 0.00 O ATOM 470 CB LEU A 36 7.367 4.647 -7.064 1.00 0.00 C ATOM 471 CG LEU A 36 6.370 4.322 -5.950 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.889 3.189 -5.063 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.026 5.573 -5.140 1.00 0.00 C ATOM 0 H LEU A 36 5.750 3.553 -8.596 1.00 0.00 H new ATOM 0 HA LEU A 36 6.356 6.276 -7.932 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.838 3.718 -7.385 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.154 5.277 -6.648 1.00 0.00 H new ATOM 0 HG LEU A 36 5.446 3.973 -6.410 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.161 2.978 -4.279 1.00 0.00 H new ATOM 0 HD12 LEU A 36 7.041 2.295 -5.667 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.835 3.486 -4.610 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.316 5.314 -4.355 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.933 5.976 -4.690 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.584 6.322 -5.797 1.00 0.00 H new ATOM 485 N VAL A 37 8.375 4.703 -9.998 1.00 0.00 N ATOM 486 CA VAL A 37 9.389 4.913 -11.016 1.00 0.00 C ATOM 487 C VAL A 37 8.901 5.974 -12.005 1.00 0.00 C ATOM 488 O VAL A 37 9.704 6.609 -12.685 1.00 0.00 O ATOM 489 CB VAL A 37 9.738 3.584 -11.689 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.715 3.796 -12.848 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.299 2.586 -10.674 1.00 0.00 C ATOM 0 H VAL A 37 8.119 3.727 -9.847 1.00 0.00 H new ATOM 0 HA VAL A 37 10.309 5.286 -10.567 1.00 0.00 H new ATOM 0 HB VAL A 37 8.819 3.164 -12.098 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.947 2.836 -13.309 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.263 4.455 -13.589 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.633 4.249 -12.472 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.539 1.650 -11.178 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.202 2.996 -10.221 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.556 2.400 -9.898 1.00 0.00 H new ATOM 501 N SER A 38 7.587 6.133 -12.052 1.00 0.00 N ATOM 502 CA SER A 38 6.982 7.105 -12.946 1.00 0.00 C ATOM 503 C SER A 38 6.884 8.465 -12.251 1.00 0.00 C ATOM 504 O SER A 38 7.101 9.502 -12.875 1.00 0.00 O ATOM 505 CB SER A 38 5.598 6.644 -13.407 1.00 0.00 C ATOM 506 OG SER A 38 5.564 6.370 -14.805 1.00 0.00 O ATOM 0 H SER A 38 6.924 5.605 -11.485 1.00 0.00 H new ATOM 0 HA SER A 38 7.616 7.199 -13.828 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.312 5.749 -12.855 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.862 7.413 -13.170 1.00 0.00 H new ATOM 0 HG SER A 38 4.664 6.077 -15.059 1.00 0.00 H new ATOM 512 N MET A 39 6.558 8.416 -10.968 1.00 0.00 N ATOM 513 CA MET A 39 6.430 9.631 -10.181 1.00 0.00 C ATOM 514 C MET A 39 7.733 10.431 -10.192 1.00 0.00 C ATOM 515 O MET A 39 7.720 11.648 -10.014 1.00 0.00 O ATOM 516 CB MET A 39 6.064 9.270 -8.740 1.00 0.00 C ATOM 517 CG MET A 39 4.574 8.942 -8.618 1.00 0.00 C ATOM 518 SD MET A 39 4.072 9.010 -6.907 1.00 0.00 S ATOM 519 CE MET A 39 3.708 7.285 -6.622 1.00 0.00 C ATOM 0 H MET A 39 6.379 7.554 -10.453 1.00 0.00 H new ATOM 0 HA MET A 39 5.645 10.246 -10.621 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.656 8.415 -8.414 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.313 10.100 -8.079 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.988 9.649 -9.206 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.377 7.950 -9.024 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.795 7.066 -5.558 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.693 7.067 -6.956 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.413 6.668 -7.178 1.00 0.00 H new ATOM 529 N GLY A 40 8.828 9.716 -10.402 1.00 0.00 N ATOM 530 CA GLY A 40 10.138 10.345 -10.438 1.00 0.00 C ATOM 531 C GLY A 40 11.021 9.838 -9.296 1.00 0.00 C ATOM 532 O GLY A 40 11.763 10.610 -8.692 1.00 0.00 O ATOM 0 H GLY A 40 8.835 8.707 -10.549 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.619 10.138 -11.394 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.028 11.427 -10.365 1.00 0.00 H new ATOM 536 N PHE A 41 10.910 8.544 -9.034 1.00 0.00 N ATOM 537 CA PHE A 41 11.689 7.926 -7.975 1.00 0.00 C ATOM 538 C PHE A 41 12.666 6.894 -8.543 1.00 0.00 C ATOM 539 O PHE A 41 12.683 6.649 -9.749 1.00 0.00 O ATOM 540 CB PHE A 41 10.700 7.217 -7.047 1.00 0.00 C ATOM 541 CG PHE A 41 10.009 8.146 -6.048 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.871 8.801 -6.402 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.533 8.318 -4.804 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.230 9.664 -5.474 1.00 0.00 C ATOM 545 CE2 PHE A 41 9.892 9.180 -3.876 1.00 0.00 C ATOM 546 CZ PHE A 41 8.754 9.835 -4.231 1.00 0.00 C ATOM 0 H PHE A 41 10.292 7.907 -9.537 1.00 0.00 H new ATOM 0 HA PHE A 41 12.269 8.685 -7.449 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.941 6.722 -7.652 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.228 6.438 -6.498 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.455 8.665 -7.389 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.437 7.798 -4.523 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.326 10.184 -5.756 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.308 9.316 -2.889 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.266 10.491 -3.525 1.00 0.00 H new ATOM 556 N SER A 42 13.456 6.318 -7.649 1.00 0.00 N ATOM 557 CA SER A 42 14.433 5.319 -8.046 1.00 0.00 C ATOM 558 C SER A 42 13.838 3.917 -7.898 1.00 0.00 C ATOM 559 O SER A 42 13.487 3.501 -6.795 1.00 0.00 O ATOM 560 CB SER A 42 15.714 5.442 -7.219 1.00 0.00 C ATOM 561 OG SER A 42 15.842 6.729 -6.621 1.00 0.00 O ATOM 0 H SER A 42 13.439 6.524 -6.650 1.00 0.00 H new ATOM 0 HA SER A 42 14.690 5.489 -9.091 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.718 4.679 -6.441 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.577 5.251 -7.857 1.00 0.00 H new ATOM 0 HG SER A 42 15.628 6.669 -5.667 1.00 0.00 H new ATOM 567 N GLN A 43 13.742 3.228 -9.026 1.00 0.00 N ATOM 568 CA GLN A 43 13.195 1.882 -9.035 1.00 0.00 C ATOM 569 C GLN A 43 13.650 1.115 -7.792 1.00 0.00 C ATOM 570 O GLN A 43 12.829 0.724 -6.964 1.00 0.00 O ATOM 571 CB GLN A 43 13.591 1.138 -10.313 1.00 0.00 C ATOM 572 CG GLN A 43 12.865 -0.204 -10.413 1.00 0.00 C ATOM 573 CD GLN A 43 13.272 -0.955 -11.683 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.333 -0.743 -12.246 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.372 -1.841 -12.100 1.00 0.00 N ATOM 0 H GLN A 43 14.034 3.576 -9.939 1.00 0.00 H new ATOM 0 HA GLN A 43 12.107 1.953 -9.016 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.353 1.750 -11.183 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.669 0.974 -10.324 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.094 -0.812 -9.538 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.787 -0.039 -10.413 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.503 -1.969 -11.581 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.550 -2.393 -12.939 1.00 0.00 H new ATOM 584 N LEU A 44 14.958 0.923 -7.700 1.00 0.00 N ATOM 585 CA LEU A 44 15.532 0.210 -6.571 1.00 0.00 C ATOM 586 C LEU A 44 14.796 0.613 -5.292 1.00 0.00 C ATOM 587 O LEU A 44 14.400 -0.244 -4.503 1.00 0.00 O ATOM 588 CB LEU A 44 17.044 0.435 -6.508 1.00 0.00 C ATOM 589 CG LEU A 44 17.703 0.189 -5.149 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.829 -1.309 -4.864 1.00 0.00 C ATOM 591 CD2 LEU A 44 19.051 0.906 -5.056 1.00 0.00 C ATOM 0 H LEU A 44 15.636 1.249 -8.389 1.00 0.00 H new ATOM 0 HA LEU A 44 15.398 -0.865 -6.691 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.519 -0.215 -7.243 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.251 1.462 -6.810 1.00 0.00 H new ATOM 0 HG LEU A 44 17.060 0.610 -4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.300 -1.456 -3.892 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.838 -1.763 -4.859 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.438 -1.777 -5.637 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.498 0.715 -4.081 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.714 0.536 -5.838 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.902 1.978 -5.183 1.00 0.00 H new ATOM 603 N HIS A 45 14.636 1.917 -5.125 1.00 0.00 N ATOM 604 CA HIS A 45 13.955 2.444 -3.954 1.00 0.00 C ATOM 605 C HIS A 45 12.459 2.138 -4.050 1.00 0.00 C ATOM 606 O HIS A 45 11.864 1.631 -3.101 1.00 0.00 O ATOM 607 CB HIS A 45 14.245 3.937 -3.783 1.00 0.00 C ATOM 608 CG HIS A 45 15.691 4.310 -4.004 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.090 5.587 -4.361 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.829 3.563 -3.914 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.409 5.596 -4.479 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.866 4.341 -4.202 1.00 0.00 N ATOM 0 H HIS A 45 14.966 2.625 -5.781 1.00 0.00 H new ATOM 0 HA HIS A 45 14.334 1.954 -3.057 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.624 4.500 -4.481 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.951 4.241 -2.778 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.878 2.516 -3.653 1.00 0.00 H new ATOM 0 HE1 HIS A 45 18.016 6.448 -4.747 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.843 4.048 -4.214 1.00 0.00 H new ATOM 620 N CYS A 46 11.895 2.460 -5.205 1.00 0.00 N ATOM 621 CA CYS A 46 10.479 2.226 -5.437 1.00 0.00 C ATOM 622 C CYS A 46 10.144 0.809 -4.967 1.00 0.00 C ATOM 623 O CYS A 46 9.142 0.598 -4.285 1.00 0.00 O ATOM 624 CB CYS A 46 10.103 2.446 -6.903 1.00 0.00 C ATOM 625 SG CYS A 46 10.393 4.191 -7.369 1.00 0.00 S ATOM 0 H CYS A 46 12.392 2.881 -5.990 1.00 0.00 H new ATOM 0 HA CYS A 46 9.890 2.945 -4.868 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.693 1.788 -7.541 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.056 2.188 -7.061 1.00 0.00 H new ATOM 0 HG CYS A 46 11.107 4.237 -8.454 1.00 0.00 H new ATOM 631 N GLN A 47 11.000 -0.126 -5.351 1.00 0.00 N ATOM 632 CA GLN A 47 10.807 -1.517 -4.978 1.00 0.00 C ATOM 633 C GLN A 47 10.797 -1.661 -3.455 1.00 0.00 C ATOM 634 O GLN A 47 9.829 -2.158 -2.882 1.00 0.00 O ATOM 635 CB GLN A 47 11.881 -2.407 -5.606 1.00 0.00 C ATOM 636 CG GLN A 47 11.724 -2.466 -7.127 1.00 0.00 C ATOM 637 CD GLN A 47 12.657 -3.516 -7.734 1.00 0.00 C ATOM 638 OE1 GLN A 47 12.243 -4.587 -8.147 1.00 0.00 O ATOM 639 NE2 GLN A 47 13.935 -3.151 -7.765 1.00 0.00 N ATOM 0 H GLN A 47 11.830 0.052 -5.917 1.00 0.00 H new ATOM 0 HA GLN A 47 9.841 -1.845 -5.361 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.870 -2.023 -5.354 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.814 -3.412 -5.191 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.691 -2.702 -7.381 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.942 -1.488 -7.557 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.214 -2.239 -7.402 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.637 -3.783 -8.151 1.00 0.00 H new ATOM 648 N LYS A 48 11.885 -1.218 -2.843 1.00 0.00 N ATOM 649 CA LYS A 48 12.013 -1.292 -1.398 1.00 0.00 C ATOM 650 C LYS A 48 10.751 -0.721 -0.748 1.00 0.00 C ATOM 651 O LYS A 48 10.041 -1.428 -0.035 1.00 0.00 O ATOM 652 CB LYS A 48 13.304 -0.610 -0.939 1.00 0.00 C ATOM 653 CG LYS A 48 14.532 -1.412 -1.373 1.00 0.00 C ATOM 654 CD LYS A 48 15.818 -0.776 -0.842 1.00 0.00 C ATOM 655 CE LYS A 48 16.948 -1.805 -0.766 1.00 0.00 C ATOM 656 NZ LYS A 48 17.735 -1.621 0.474 1.00 0.00 N ATOM 0 H LYS A 48 12.686 -0.806 -3.322 1.00 0.00 H new ATOM 0 HA LYS A 48 12.096 -2.330 -1.076 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.356 0.396 -1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.298 -0.505 0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.450 -2.435 -1.007 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.570 -1.465 -2.461 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.115 0.048 -1.491 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.638 -0.355 0.147 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.533 -2.812 -0.794 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.598 -1.704 -1.635 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.609 -2.182 0.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 17.976 -0.616 0.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.174 -1.936 1.291 1.00 0.00 H new ATOM 670 N ALA A 49 10.511 0.554 -1.018 1.00 0.00 N ATOM 671 CA ALA A 49 9.347 1.228 -0.469 1.00 0.00 C ATOM 672 C ALA A 49 8.211 0.218 -0.298 1.00 0.00 C ATOM 673 O ALA A 49 7.872 -0.157 0.824 1.00 0.00 O ATOM 674 CB ALA A 49 8.957 2.396 -1.377 1.00 0.00 C ATOM 0 H ALA A 49 11.103 1.138 -1.609 1.00 0.00 H new ATOM 0 HA ALA A 49 9.572 1.641 0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.084 2.901 -0.965 1.00 0.00 H new ATOM 0 HB2 ALA A 49 9.787 3.100 -1.441 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.722 2.020 -2.373 1.00 0.00 H new ATOM 680 N ALA A 50 7.654 -0.194 -1.427 1.00 0.00 N ATOM 681 CA ALA A 50 6.563 -1.154 -1.416 1.00 0.00 C ATOM 682 C ALA A 50 6.902 -2.295 -0.454 1.00 0.00 C ATOM 683 O ALA A 50 6.107 -2.630 0.422 1.00 0.00 O ATOM 684 CB ALA A 50 6.304 -1.649 -2.840 1.00 0.00 C ATOM 0 H ALA A 50 7.937 0.119 -2.355 1.00 0.00 H new ATOM 0 HA ALA A 50 5.644 -0.687 -1.061 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.486 -2.369 -2.832 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.038 -0.805 -3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.204 -2.127 -3.228 1.00 0.00 H new ATOM 690 N ILE A 51 8.084 -2.860 -0.651 1.00 0.00 N ATOM 691 CA ILE A 51 8.538 -3.956 0.187 1.00 0.00 C ATOM 692 C ILE A 51 8.480 -3.528 1.655 1.00 0.00 C ATOM 693 O ILE A 51 7.953 -4.253 2.497 1.00 0.00 O ATOM 694 CB ILE A 51 9.921 -4.435 -0.259 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.867 -5.030 -1.668 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.516 -5.415 0.755 1.00 0.00 C ATOM 697 CD1 ILE A 51 11.243 -5.540 -2.100 1.00 0.00 C ATOM 0 H ILE A 51 8.741 -2.579 -1.379 1.00 0.00 H new ATOM 0 HA ILE A 51 7.878 -4.816 0.079 1.00 0.00 H new ATOM 0 HB ILE A 51 10.585 -3.571 -0.299 1.00 0.00 H new ATOM 0 HG12 ILE A 51 9.147 -5.848 -1.694 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.517 -4.275 -2.372 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.499 -5.740 0.414 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.612 -4.923 1.723 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.861 -6.281 0.852 1.00 0.00 H new ATOM 0 HD11 ILE A 51 11.177 -5.958 -3.105 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.955 -4.714 -2.096 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.579 -6.312 -1.407 1.00 0.00 H new ATOM 709 N ASN A 52 9.029 -2.350 1.917 1.00 0.00 N ATOM 710 CA ASN A 52 9.046 -1.817 3.268 1.00 0.00 C ATOM 711 C ASN A 52 7.608 -1.601 3.745 1.00 0.00 C ATOM 712 O ASN A 52 7.368 -1.396 4.934 1.00 0.00 O ATOM 713 CB ASN A 52 9.768 -0.469 3.319 1.00 0.00 C ATOM 714 CG ASN A 52 10.960 -0.449 2.360 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.082 0.405 1.497 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.830 -1.435 2.559 1.00 0.00 N ATOM 0 H ASN A 52 9.465 -1.751 1.216 1.00 0.00 H new ATOM 0 HA ASN A 52 9.568 -2.531 3.905 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.074 0.330 3.058 1.00 0.00 H new ATOM 0 HB3 ASN A 52 10.111 -0.274 4.335 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.660 -1.509 1.971 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.667 -2.117 3.300 1.00 0.00 H new ATOM 723 N THR A 53 6.688 -1.654 2.792 1.00 0.00 N ATOM 724 CA THR A 53 5.281 -1.467 3.100 1.00 0.00 C ATOM 725 C THR A 53 4.457 -2.639 2.562 1.00 0.00 C ATOM 726 O THR A 53 3.259 -2.501 2.321 1.00 0.00 O ATOM 727 CB THR A 53 4.849 -0.112 2.536 1.00 0.00 C ATOM 728 OG1 THR A 53 5.033 -0.247 1.129 1.00 0.00 O ATOM 729 CG2 THR A 53 5.804 1.017 2.930 1.00 0.00 C ATOM 0 H THR A 53 6.890 -1.824 1.807 1.00 0.00 H new ATOM 0 HA THR A 53 5.110 -1.457 4.176 1.00 0.00 H new ATOM 0 HB THR A 53 3.844 0.123 2.886 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.983 -0.146 0.912 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.452 1.957 2.504 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.839 1.101 4.016 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.802 0.798 2.551 1.00 0.00 H new ATOM 737 N SER A 54 5.132 -3.766 2.391 1.00 0.00 N ATOM 738 CA SER A 54 4.478 -4.961 1.886 1.00 0.00 C ATOM 739 C SER A 54 3.495 -4.589 0.773 1.00 0.00 C ATOM 740 O SER A 54 2.404 -5.150 0.692 1.00 0.00 O ATOM 741 CB SER A 54 3.752 -5.707 3.007 1.00 0.00 C ATOM 742 OG SER A 54 4.263 -7.025 3.190 1.00 0.00 O ATOM 0 H SER A 54 6.126 -3.877 2.593 1.00 0.00 H new ATOM 0 HA SER A 54 5.243 -5.624 1.481 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.850 -5.148 3.937 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.688 -5.759 2.777 1.00 0.00 H new ATOM 0 HG SER A 54 3.775 -7.467 3.915 1.00 0.00 H new ATOM 748 N ASN A 55 3.919 -3.647 -0.056 1.00 0.00 N ATOM 749 CA ASN A 55 3.090 -3.194 -1.160 1.00 0.00 C ATOM 750 C ASN A 55 1.666 -2.951 -0.657 1.00 0.00 C ATOM 751 O ASN A 55 0.698 -3.285 -1.338 1.00 0.00 O ATOM 752 CB ASN A 55 3.027 -4.246 -2.269 1.00 0.00 C ATOM 753 CG ASN A 55 3.705 -5.545 -1.831 1.00 0.00 C ATOM 754 OD1 ASN A 55 3.090 -6.439 -1.272 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.003 -5.601 -2.115 1.00 0.00 N ATOM 0 H ASN A 55 4.826 -3.185 0.014 1.00 0.00 H new ATOM 0 HA ASN A 55 3.528 -2.278 -1.556 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.987 -4.444 -2.529 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.512 -3.863 -3.167 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.545 -6.428 -1.863 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.457 -4.817 -2.585 1.00 0.00 H new ATOM 762 N ALA A 56 1.583 -2.371 0.532 1.00 0.00 N ATOM 763 CA ALA A 56 0.293 -2.079 1.134 1.00 0.00 C ATOM 764 C ALA A 56 -0.458 -1.073 0.259 1.00 0.00 C ATOM 765 O ALA A 56 -1.687 -1.067 0.229 1.00 0.00 O ATOM 766 CB ALA A 56 0.500 -1.570 2.562 1.00 0.00 C ATOM 0 H ALA A 56 2.388 -2.096 1.094 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.316 -2.981 1.194 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.467 -1.351 3.014 1.00 0.00 H new ATOM 0 HB2 ALA A 56 1.011 -2.333 3.150 1.00 0.00 H new ATOM 0 HB3 ALA A 56 1.104 -0.663 2.541 1.00 0.00 H new ATOM 772 N GLY A 57 0.314 -0.246 -0.431 1.00 0.00 N ATOM 773 CA GLY A 57 -0.263 0.762 -1.304 1.00 0.00 C ATOM 774 C GLY A 57 0.813 1.716 -1.826 1.00 0.00 C ATOM 775 O GLY A 57 1.769 2.027 -1.117 1.00 0.00 O ATOM 0 H GLY A 57 1.334 -0.253 -0.403 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.763 0.278 -2.143 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.022 1.326 -0.762 1.00 0.00 H new ATOM 779 N VAL A 58 0.622 2.154 -3.062 1.00 0.00 N ATOM 780 CA VAL A 58 1.564 3.066 -3.687 1.00 0.00 C ATOM 781 C VAL A 58 1.936 4.169 -2.694 1.00 0.00 C ATOM 782 O VAL A 58 3.113 4.379 -2.406 1.00 0.00 O ATOM 783 CB VAL A 58 0.980 3.609 -4.993 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.809 4.782 -5.519 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.865 2.503 -6.044 1.00 0.00 C ATOM 0 H VAL A 58 -0.172 1.894 -3.647 1.00 0.00 H new ATOM 0 HA VAL A 58 2.483 2.543 -3.951 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.024 3.977 -4.783 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.372 5.149 -6.448 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.816 5.583 -4.780 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.831 4.451 -5.705 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.447 2.916 -6.962 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.853 2.091 -6.248 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.212 1.713 -5.671 1.00 0.00 H new ATOM 795 N GLU A 59 0.910 4.844 -2.198 1.00 0.00 N ATOM 796 CA GLU A 59 1.113 5.920 -1.244 1.00 0.00 C ATOM 797 C GLU A 59 2.022 5.454 -0.104 1.00 0.00 C ATOM 798 O GLU A 59 2.924 6.180 0.312 1.00 0.00 O ATOM 799 CB GLU A 59 -0.223 6.434 -0.704 1.00 0.00 C ATOM 800 CG GLU A 59 -0.622 5.690 0.572 1.00 0.00 C ATOM 801 CD GLU A 59 -2.004 6.133 1.057 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.150 7.346 1.321 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.883 5.249 1.151 1.00 0.00 O ATOM 0 H GLU A 59 -0.065 4.666 -2.439 1.00 0.00 H new ATOM 0 HA GLU A 59 1.602 6.747 -1.758 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.149 7.502 -0.499 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -0.998 6.308 -1.460 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.626 4.616 0.385 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.117 5.875 1.351 1.00 0.00 H new ATOM 810 N GLU A 60 1.754 4.246 0.368 1.00 0.00 N ATOM 811 CA GLU A 60 2.536 3.675 1.451 1.00 0.00 C ATOM 812 C GLU A 60 4.003 3.546 1.035 1.00 0.00 C ATOM 813 O GLU A 60 4.899 3.949 1.775 1.00 0.00 O ATOM 814 CB GLU A 60 1.968 2.321 1.883 1.00 0.00 C ATOM 815 CG GLU A 60 1.116 2.463 3.146 1.00 0.00 C ATOM 816 CD GLU A 60 1.297 1.255 4.068 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.464 0.986 4.428 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.265 0.628 4.392 1.00 0.00 O ATOM 0 H GLU A 60 1.006 3.646 0.020 1.00 0.00 H new ATOM 0 HA GLU A 60 2.479 4.346 2.308 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.364 1.902 1.078 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.784 1.622 2.067 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.394 3.374 3.676 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.066 2.561 2.871 1.00 0.00 H new ATOM 825 N ALA A 61 4.202 2.982 -0.148 1.00 0.00 N ATOM 826 CA ALA A 61 5.545 2.796 -0.670 1.00 0.00 C ATOM 827 C ALA A 61 6.288 4.133 -0.647 1.00 0.00 C ATOM 828 O ALA A 61 7.360 4.241 -0.053 1.00 0.00 O ATOM 829 CB ALA A 61 5.467 2.197 -2.076 1.00 0.00 C ATOM 0 H ALA A 61 3.456 2.648 -0.759 1.00 0.00 H new ATOM 0 HA ALA A 61 6.105 2.098 -0.048 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.474 2.057 -2.468 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.957 1.234 -2.034 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.914 2.872 -2.729 1.00 0.00 H new ATOM 835 N MET A 62 5.689 5.118 -1.300 1.00 0.00 N ATOM 836 CA MET A 62 6.280 6.444 -1.361 1.00 0.00 C ATOM 837 C MET A 62 6.494 7.014 0.043 1.00 0.00 C ATOM 838 O MET A 62 7.602 7.422 0.388 1.00 0.00 O ATOM 839 CB MET A 62 5.363 7.376 -2.156 1.00 0.00 C ATOM 840 CG MET A 62 6.178 8.355 -3.003 1.00 0.00 C ATOM 841 SD MET A 62 5.143 9.707 -3.538 1.00 0.00 S ATOM 842 CE MET A 62 5.426 10.860 -2.205 1.00 0.00 C ATOM 0 H MET A 62 4.800 5.024 -1.792 1.00 0.00 H new ATOM 0 HA MET A 62 7.249 6.367 -1.853 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.711 6.787 -2.801 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.720 7.929 -1.472 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.019 8.737 -2.424 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.595 7.840 -3.869 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.471 11.247 -1.849 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.939 10.353 -1.388 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.041 11.686 -2.563 1.00 0.00 H new ATOM 852 N ASN A 63 5.417 7.023 0.814 1.00 0.00 N ATOM 853 CA ASN A 63 5.473 7.537 2.172 1.00 0.00 C ATOM 854 C ASN A 63 6.746 7.030 2.852 1.00 0.00 C ATOM 855 O ASN A 63 7.404 7.773 3.579 1.00 0.00 O ATOM 856 CB ASN A 63 4.275 7.055 2.993 1.00 0.00 C ATOM 857 CG ASN A 63 3.451 8.238 3.506 1.00 0.00 C ATOM 858 OD1 ASN A 63 3.947 9.336 3.698 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.170 7.953 3.719 1.00 0.00 N ATOM 0 H ASN A 63 4.500 6.683 0.524 1.00 0.00 H new ATOM 0 HA ASN A 63 5.461 8.626 2.121 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.647 6.408 2.381 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.623 6.457 3.835 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.537 8.675 4.064 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.820 7.012 3.537 1.00 0.00 H new ATOM 866 N TRP A 64 7.055 5.768 2.592 1.00 0.00 N ATOM 867 CA TRP A 64 8.238 5.153 3.170 1.00 0.00 C ATOM 868 C TRP A 64 9.468 5.840 2.573 1.00 0.00 C ATOM 869 O TRP A 64 10.387 6.215 3.299 1.00 0.00 O ATOM 870 CB TRP A 64 8.233 3.639 2.948 1.00 0.00 C ATOM 871 CG TRP A 64 9.410 2.910 3.599 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.484 2.406 4.839 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.687 2.623 2.991 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.710 1.817 5.073 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.464 1.953 3.914 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.168 2.919 1.704 1.00 0.00 C ATOM 877 CZ2 TRP A 64 12.770 1.523 3.647 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.475 2.483 1.454 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.271 1.807 2.372 1.00 0.00 C ATOM 0 H TRP A 64 6.507 5.155 1.989 1.00 0.00 H new ATOM 0 HA TRP A 64 8.254 5.289 4.251 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.303 3.228 3.340 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.243 3.439 1.876 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.685 2.455 5.564 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.008 1.365 5.938 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.577 3.441 0.966 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.359 1.000 4.386 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 12.894 2.686 0.480 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.271 1.503 2.102 1.00 0.00 H new ATOM 890 N LEU A 65 9.445 5.985 1.256 1.00 0.00 N ATOM 891 CA LEU A 65 10.547 6.621 0.554 1.00 0.00 C ATOM 892 C LEU A 65 10.805 8.001 1.162 1.00 0.00 C ATOM 893 O LEU A 65 11.954 8.380 1.384 1.00 0.00 O ATOM 894 CB LEU A 65 10.275 6.653 -0.951 1.00 0.00 C ATOM 895 CG LEU A 65 10.619 5.377 -1.723 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.484 4.987 -2.671 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.954 5.523 -2.456 1.00 0.00 C ATOM 0 H LEU A 65 8.681 5.673 0.657 1.00 0.00 H new ATOM 0 HA LEU A 65 11.462 6.042 0.677 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.218 6.873 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.839 7.479 -1.384 1.00 0.00 H new ATOM 0 HG LEU A 65 10.733 4.564 -1.006 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.754 4.077 -3.207 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.574 4.813 -2.097 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.314 5.792 -3.386 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.175 4.603 -2.997 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.893 6.352 -3.161 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.746 5.718 -1.733 1.00 0.00 H new ATOM 909 N LEU A 66 9.717 8.713 1.415 1.00 0.00 N ATOM 910 CA LEU A 66 9.811 10.043 1.993 1.00 0.00 C ATOM 911 C LEU A 66 10.403 9.942 3.401 1.00 0.00 C ATOM 912 O LEU A 66 10.773 10.952 3.997 1.00 0.00 O ATOM 913 CB LEU A 66 8.453 10.746 1.946 1.00 0.00 C ATOM 914 CG LEU A 66 7.701 10.663 0.616 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.324 11.322 0.723 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.534 11.257 -0.522 1.00 0.00 C ATOM 0 H LEU A 66 8.766 8.394 1.230 1.00 0.00 H new ATOM 0 HA LEU A 66 10.486 10.666 1.406 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.820 10.323 2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.602 11.797 2.192 1.00 0.00 H new ATOM 0 HG LEU A 66 7.537 9.611 0.381 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.810 11.249 -0.236 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.737 10.815 1.489 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.443 12.372 0.992 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.977 11.186 -1.456 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.750 12.304 -0.307 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.470 10.705 -0.614 1.00 0.00 H new ATOM 928 N SER A 67 10.473 8.713 3.891 1.00 0.00 N ATOM 929 CA SER A 67 11.013 8.467 5.217 1.00 0.00 C ATOM 930 C SER A 67 12.273 7.604 5.118 1.00 0.00 C ATOM 931 O SER A 67 12.923 7.329 6.125 1.00 0.00 O ATOM 932 CB SER A 67 9.977 7.791 6.118 1.00 0.00 C ATOM 933 OG SER A 67 10.001 8.311 7.444 1.00 0.00 O ATOM 0 H SER A 67 10.165 7.877 3.394 1.00 0.00 H new ATOM 0 HA SER A 67 11.272 9.427 5.663 1.00 0.00 H new ATOM 0 HB2 SER A 67 8.983 7.928 5.693 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.166 6.718 6.146 1.00 0.00 H new ATOM 0 HG SER A 67 9.324 7.855 7.987 1.00 0.00 H new ATOM 939 N HIS A 68 12.579 7.200 3.893 1.00 0.00 N ATOM 940 CA HIS A 68 13.749 6.374 3.649 1.00 0.00 C ATOM 941 C HIS A 68 14.495 6.892 2.418 1.00 0.00 C ATOM 942 O HIS A 68 15.202 6.137 1.752 1.00 0.00 O ATOM 943 CB HIS A 68 13.358 4.900 3.528 1.00 0.00 C ATOM 944 CG HIS A 68 13.112 4.219 4.853 1.00 0.00 C ATOM 945 ND1 HIS A 68 13.921 3.206 5.337 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.141 4.417 5.791 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.449 2.819 6.513 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.345 3.570 6.792 1.00 0.00 N ATOM 0 H HIS A 68 12.037 7.429 3.060 1.00 0.00 H new ATOM 0 HA HIS A 68 14.429 6.441 4.498 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.458 4.822 2.919 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.148 4.367 2.999 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.342 5.141 5.729 1.00 0.00 H new ATOM 0 HE1 HIS A 68 13.865 2.045 7.141 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.771 3.493 7.632 1.00 0.00 H new ATOM 956 N MET A 69 14.312 8.177 2.152 1.00 0.00 N ATOM 957 CA MET A 69 14.959 8.805 1.012 1.00 0.00 C ATOM 958 C MET A 69 16.438 9.070 1.299 1.00 0.00 C ATOM 959 O MET A 69 17.294 8.807 0.456 1.00 0.00 O ATOM 960 CB MET A 69 14.256 10.126 0.690 1.00 0.00 C ATOM 961 CG MET A 69 13.499 10.034 -0.636 1.00 0.00 C ATOM 962 SD MET A 69 14.624 10.284 -2.000 1.00 0.00 S ATOM 963 CE MET A 69 13.664 9.574 -3.327 1.00 0.00 C ATOM 0 H MET A 69 13.725 8.801 2.706 1.00 0.00 H new ATOM 0 HA MET A 69 14.889 8.129 0.160 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.562 10.378 1.492 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.990 10.930 0.639 1.00 0.00 H new ATOM 0 HG2 MET A 69 13.019 9.059 -0.723 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.707 10.783 -0.665 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.223 9.647 -4.260 1.00 0.00 H new ATOM 0 HE2 MET A 69 13.460 8.526 -3.108 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.723 10.115 -3.425 1.00 0.00 H new ATOM 973 N ASP A 70 16.693 9.588 2.491 1.00 0.00 N ATOM 974 CA ASP A 70 18.054 9.892 2.900 1.00 0.00 C ATOM 975 C ASP A 70 18.546 8.811 3.864 1.00 0.00 C ATOM 976 O ASP A 70 18.956 9.113 4.984 1.00 0.00 O ATOM 977 CB ASP A 70 18.125 11.238 3.623 1.00 0.00 C ATOM 978 CG ASP A 70 17.283 11.333 4.897 1.00 0.00 C ATOM 979 OD1 ASP A 70 16.041 11.323 4.758 1.00 0.00 O ATOM 980 OD2 ASP A 70 17.901 11.413 5.980 1.00 0.00 O ATOM 0 H ASP A 70 15.980 9.805 3.187 1.00 0.00 H new ATOM 0 HA ASP A 70 18.674 9.931 2.004 1.00 0.00 H new ATOM 0 HB2 ASP A 70 19.165 11.443 3.877 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.805 12.020 2.935 1.00 0.00 H new ATOM 985 N ASP A 71 18.488 7.573 3.395 1.00 0.00 N ATOM 986 CA ASP A 71 18.922 6.446 4.202 1.00 0.00 C ATOM 987 C ASP A 71 20.010 5.675 3.450 1.00 0.00 C ATOM 988 O ASP A 71 20.085 5.737 2.224 1.00 0.00 O ATOM 989 CB ASP A 71 17.764 5.484 4.473 1.00 0.00 C ATOM 990 CG ASP A 71 17.131 5.610 5.861 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.863 6.032 6.782 1.00 0.00 O ATOM 992 OD2 ASP A 71 15.930 5.280 5.969 1.00 0.00 O ATOM 0 H ASP A 71 18.147 7.326 2.466 1.00 0.00 H new ATOM 0 HA ASP A 71 19.298 6.834 5.149 1.00 0.00 H new ATOM 0 HB2 ASP A 71 16.992 5.648 3.722 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.122 4.463 4.345 1.00 0.00 H new ATOM 997 N PRO A 72 20.848 4.949 4.238 1.00 0.00 N ATOM 998 CA PRO A 72 21.928 4.167 3.660 1.00 0.00 C ATOM 999 C PRO A 72 21.392 2.896 2.998 1.00 0.00 C ATOM 1000 O PRO A 72 21.948 2.426 2.007 1.00 0.00 O ATOM 1001 CB PRO A 72 22.870 3.882 4.818 1.00 0.00 C ATOM 1002 CG PRO A 72 22.058 4.111 6.082 1.00 0.00 C ATOM 1003 CD PRO A 72 20.789 4.852 5.693 1.00 0.00 C ATOM 0 HA PRO A 72 22.449 4.695 2.861 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.244 2.859 4.774 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.738 4.541 4.787 1.00 0.00 H new ATOM 0 HG2 PRO A 72 21.815 3.161 6.557 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.632 4.691 6.805 1.00 0.00 H new ATOM 0 HD2 PRO A 72 19.900 4.312 6.018 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.749 5.839 6.154 1.00 0.00 H new ATOM 1011 N ASP A 73 20.317 2.376 3.572 1.00 0.00 N ATOM 1012 CA ASP A 73 19.699 1.169 3.051 1.00 0.00 C ATOM 1013 C ASP A 73 19.098 1.463 1.675 1.00 0.00 C ATOM 1014 O ASP A 73 19.195 0.642 0.763 1.00 0.00 O ATOM 1015 CB ASP A 73 18.572 0.687 3.966 1.00 0.00 C ATOM 1016 CG ASP A 73 18.839 0.852 5.463 1.00 0.00 C ATOM 1017 OD1 ASP A 73 20.012 1.118 5.804 1.00 0.00 O ATOM 1018 OD2 ASP A 73 17.865 0.708 6.233 1.00 0.00 O ATOM 0 H ASP A 73 19.858 2.769 4.394 1.00 0.00 H new ATOM 0 HA ASP A 73 20.466 0.397 2.988 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.661 1.230 3.713 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.383 -0.366 3.760 1.00 0.00 H new ATOM 1023 N ILE A 74 18.491 2.635 1.568 1.00 0.00 N ATOM 1024 CA ILE A 74 17.874 3.047 0.318 1.00 0.00 C ATOM 1025 C ILE A 74 18.855 2.812 -0.832 1.00 0.00 C ATOM 1026 O ILE A 74 18.443 2.610 -1.973 1.00 0.00 O ATOM 1027 CB ILE A 74 17.377 4.491 0.416 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.162 4.715 -0.487 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.504 5.481 0.117 1.00 0.00 C ATOM 1030 CD1 ILE A 74 14.896 4.128 0.141 1.00 0.00 C ATOM 0 H ILE A 74 18.413 3.313 2.326 1.00 0.00 H new ATOM 0 HA ILE A 74 16.990 2.443 0.113 1.00 0.00 H new ATOM 0 HB ILE A 74 17.054 4.672 1.441 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.025 5.782 -0.660 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.337 4.254 -1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.123 6.500 0.194 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.312 5.340 0.835 1.00 0.00 H new ATOM 0 HG23 ILE A 74 18.881 5.309 -0.891 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.048 4.301 -0.521 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.027 3.056 0.290 1.00 0.00 H new ATOM 0 HD13 ILE A 74 14.710 4.608 1.102 1.00 0.00 H new ATOM 1042 N ASP A 75 20.135 2.846 -0.492 1.00 0.00 N ATOM 1043 CA ASP A 75 21.179 2.639 -1.481 1.00 0.00 C ATOM 1044 C ASP A 75 21.540 1.153 -1.532 1.00 0.00 C ATOM 1045 O ASP A 75 21.914 0.637 -2.584 1.00 0.00 O ATOM 1046 CB ASP A 75 22.443 3.421 -1.120 1.00 0.00 C ATOM 1047 CG ASP A 75 22.270 4.940 -1.061 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.916 5.512 -2.115 1.00 0.00 O ATOM 1049 OD2 ASP A 75 22.496 5.494 0.036 1.00 0.00 O ATOM 0 H ASP A 75 20.473 3.014 0.456 1.00 0.00 H new ATOM 0 HA ASP A 75 20.804 2.985 -2.444 1.00 0.00 H new ATOM 0 HB2 ASP A 75 22.803 3.074 -0.151 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.218 3.187 -1.850 1.00 0.00 H new ATOM 1054 N ALA A 76 21.414 0.507 -0.383 1.00 0.00 N ATOM 1055 CA ALA A 76 21.722 -0.910 -0.283 1.00 0.00 C ATOM 1056 C ALA A 76 20.894 -1.681 -1.313 1.00 0.00 C ATOM 1057 O ALA A 76 19.774 -1.287 -1.635 1.00 0.00 O ATOM 1058 CB ALA A 76 21.468 -1.389 1.147 1.00 0.00 C ATOM 0 H ALA A 76 21.103 0.938 0.487 1.00 0.00 H new ATOM 0 HA ALA A 76 22.774 -1.091 -0.504 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.699 -2.452 1.221 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.102 -0.831 1.836 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.421 -1.227 1.405 1.00 0.00 H new ATOM 1064 N PRO A 77 21.492 -2.796 -1.813 1.00 0.00 N ATOM 1065 CA PRO A 77 20.821 -3.626 -2.799 1.00 0.00 C ATOM 1066 C PRO A 77 19.719 -4.466 -2.150 1.00 0.00 C ATOM 1067 O PRO A 77 19.820 -4.832 -0.980 1.00 0.00 O ATOM 1068 CB PRO A 77 21.924 -4.469 -3.419 1.00 0.00 C ATOM 1069 CG PRO A 77 23.087 -4.416 -2.442 1.00 0.00 C ATOM 1070 CD PRO A 77 22.817 -3.293 -1.454 1.00 0.00 C ATOM 0 HA PRO A 77 20.308 -3.041 -3.562 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.591 -5.495 -3.575 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.214 -4.077 -4.394 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.190 -5.367 -1.920 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.023 -4.241 -2.972 1.00 0.00 H new ATOM 0 HD2 PRO A 77 22.839 -3.656 -0.426 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.569 -2.508 -1.531 1.00 0.00 H new ATOM 1078 N ILE A 78 18.692 -4.747 -2.939 1.00 0.00 N ATOM 1079 CA ILE A 78 17.572 -5.538 -2.456 1.00 0.00 C ATOM 1080 C ILE A 78 17.993 -7.006 -2.362 1.00 0.00 C ATOM 1081 O ILE A 78 17.788 -7.649 -1.334 1.00 0.00 O ATOM 1082 CB ILE A 78 16.337 -5.306 -3.329 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.842 -3.864 -3.208 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.238 -6.319 -3.003 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.792 -3.553 -4.276 1.00 0.00 C ATOM 0 H ILE A 78 18.612 -4.441 -3.909 1.00 0.00 H new ATOM 0 HA ILE A 78 17.287 -5.223 -1.452 1.00 0.00 H new ATOM 0 HB ILE A 78 16.620 -5.462 -4.370 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.417 -3.704 -2.217 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.683 -3.178 -3.309 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.371 -6.132 -3.637 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.608 -7.328 -3.183 1.00 0.00 H new ATOM 0 HG23 ILE A 78 14.950 -6.219 -1.956 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.457 -2.521 -4.167 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.228 -3.691 -5.266 1.00 0.00 H new ATOM 0 HD13 ILE A 78 13.942 -4.225 -4.157 1.00 0.00 H new