USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=10 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 109:sc= 1.17 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -6.47! C(o=-5.3!,f=-9.7!) USER MOD Set 2.1: A 39 MET CE :methyl 148:sc= -8.53! (180deg=-10.2!) USER MOD Set 2.2: A 62 MET CE :methyl -151:sc= -1.45 (180deg=-3.21!) USER MOD Single : A 29 ASN : amide:sc= -3.51! C(o=-3.5!,f=-21!) USER MOD Single : A 35 GLN : amide:sc= 0.482 K(o=0.48,f=-0.6) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc=-0.00591 K(o=-0.0059,f=-1) USER MOD Single : A 46 CYS SG : rot 130:sc= -6.42! USER MOD Single : A 47 GLN : amide:sc= -1.06 K(o=-1.1,f=-3.9!) USER MOD Single : A 48 LYS NZ :NH3+ -174:sc= 1.25 (180deg=1.16) USER MOD Single : A 52 ASN : amide:sc= -20.9! C(o=-21!,f=-31!) USER MOD Single : A 53 THR OG1 : rot -85:sc= 0.65 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.96! C(o=-3!,f=-3.8!) USER MOD Single : A 63 ASN : amide:sc= -0.0114 X(o=-0.011,f=-0.11) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -8.01! C(o=-8!,f=-9.9!) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.557 -6.262 -4.367 1.00 0.00 N ATOM 351 CA ALA A 28 8.329 -4.908 -4.840 1.00 0.00 C ATOM 352 C ALA A 28 7.327 -4.938 -5.997 1.00 0.00 C ATOM 353 O ALA A 28 7.717 -5.050 -7.158 1.00 0.00 O ATOM 354 CB ALA A 28 9.663 -4.276 -5.241 1.00 0.00 C ATOM 0 HA ALA A 28 7.901 -4.292 -4.049 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.492 -3.260 -5.596 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.328 -4.252 -4.378 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.121 -4.866 -6.035 1.00 0.00 H new ATOM 360 N ASN A 29 6.056 -4.837 -5.639 1.00 0.00 N ATOM 361 CA ASN A 29 4.995 -4.851 -6.632 1.00 0.00 C ATOM 362 C ASN A 29 5.438 -4.047 -7.856 1.00 0.00 C ATOM 363 O ASN A 29 5.885 -2.909 -7.727 1.00 0.00 O ATOM 364 CB ASN A 29 3.718 -4.212 -6.084 1.00 0.00 C ATOM 365 CG ASN A 29 2.548 -4.408 -7.050 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.314 -3.619 -7.951 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.828 -5.501 -6.813 1.00 0.00 N ATOM 0 H ASN A 29 5.736 -4.745 -4.675 1.00 0.00 H new ATOM 0 HA ASN A 29 4.794 -5.889 -6.895 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.473 -4.652 -5.117 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.882 -3.147 -5.918 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.025 -5.721 -7.403 1.00 0.00 H new ATOM 0 HD22 ASN A 29 2.079 -6.120 -6.042 1.00 0.00 H new ATOM 374 N GLU A 30 5.298 -4.672 -9.017 1.00 0.00 N ATOM 375 CA GLU A 30 5.678 -4.029 -10.263 1.00 0.00 C ATOM 376 C GLU A 30 4.780 -2.819 -10.531 1.00 0.00 C ATOM 377 O GLU A 30 5.201 -1.861 -11.178 1.00 0.00 O ATOM 378 CB GLU A 30 5.627 -5.019 -11.428 1.00 0.00 C ATOM 379 CG GLU A 30 6.867 -5.915 -11.441 1.00 0.00 C ATOM 380 CD GLU A 30 7.236 -6.319 -12.870 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.717 -7.365 -13.316 1.00 0.00 O ATOM 382 OE2 GLU A 30 8.030 -5.574 -13.483 1.00 0.00 O ATOM 0 H GLU A 30 4.927 -5.616 -9.120 1.00 0.00 H new ATOM 0 HA GLU A 30 6.706 -3.680 -10.171 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.731 -5.634 -11.348 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.557 -4.475 -12.370 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.704 -5.391 -10.980 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.682 -6.807 -10.843 1.00 0.00 H new ATOM 389 N GLU A 31 3.561 -2.903 -10.021 1.00 0.00 N ATOM 390 CA GLU A 31 2.600 -1.827 -10.197 1.00 0.00 C ATOM 391 C GLU A 31 2.963 -0.639 -9.303 1.00 0.00 C ATOM 392 O GLU A 31 3.069 0.491 -9.778 1.00 0.00 O ATOM 393 CB GLU A 31 1.177 -2.310 -9.915 1.00 0.00 C ATOM 394 CG GLU A 31 0.228 -1.915 -11.049 1.00 0.00 C ATOM 395 CD GLU A 31 -0.945 -1.089 -10.519 1.00 0.00 C ATOM 396 OE1 GLU A 31 -0.786 0.149 -10.459 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.975 -1.714 -10.186 1.00 0.00 O ATOM 0 H GLU A 31 3.216 -3.700 -9.486 1.00 0.00 H new ATOM 0 HA GLU A 31 2.638 -1.500 -11.236 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.174 -3.393 -9.795 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.824 -1.884 -8.976 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.772 -1.341 -11.800 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.147 -2.811 -11.543 1.00 0.00 H new ATOM 404 N ILE A 32 3.144 -0.936 -8.025 1.00 0.00 N ATOM 405 CA ILE A 32 3.493 0.093 -7.060 1.00 0.00 C ATOM 406 C ILE A 32 4.802 0.761 -7.484 1.00 0.00 C ATOM 407 O ILE A 32 4.960 1.973 -7.341 1.00 0.00 O ATOM 408 CB ILE A 32 3.530 -0.489 -5.646 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.224 -1.216 -5.317 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.859 0.593 -4.615 1.00 0.00 C ATOM 411 CD1 ILE A 32 2.209 -1.685 -3.861 1.00 0.00 C ATOM 0 H ILE A 32 3.056 -1.874 -7.635 1.00 0.00 H new ATOM 0 HA ILE A 32 2.730 0.871 -7.040 1.00 0.00 H new ATOM 0 HB ILE A 32 4.330 -1.228 -5.603 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.379 -0.552 -5.498 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.104 -2.073 -5.980 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.879 0.152 -3.618 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.834 1.025 -4.840 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.099 1.373 -4.651 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.270 -2.198 -3.654 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.041 -2.368 -3.690 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.305 -0.823 -3.200 1.00 0.00 H new ATOM 423 N VAL A 33 5.708 -0.058 -7.999 1.00 0.00 N ATOM 424 CA VAL A 33 6.999 0.439 -8.445 1.00 0.00 C ATOM 425 C VAL A 33 6.816 1.224 -9.745 1.00 0.00 C ATOM 426 O VAL A 33 7.283 2.356 -9.862 1.00 0.00 O ATOM 427 CB VAL A 33 7.987 -0.721 -8.580 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.254 -0.278 -9.316 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.327 -1.314 -7.212 1.00 0.00 C ATOM 0 H VAL A 33 5.574 -1.062 -8.117 1.00 0.00 H new ATOM 0 HA VAL A 33 7.421 1.123 -7.709 1.00 0.00 H new ATOM 0 HB VAL A 33 7.509 -1.501 -9.173 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.940 -1.121 -9.399 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.991 0.075 -10.313 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.734 0.528 -8.761 1.00 0.00 H new ATOM 0 HG21 VAL A 33 9.031 -2.137 -7.337 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.776 -0.545 -6.583 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.417 -1.684 -6.739 1.00 0.00 H new ATOM 439 N ALA A 34 6.136 0.591 -10.691 1.00 0.00 N ATOM 440 CA ALA A 34 5.887 1.216 -11.978 1.00 0.00 C ATOM 441 C ALA A 34 5.238 2.585 -11.759 1.00 0.00 C ATOM 442 O ALA A 34 5.447 3.508 -12.545 1.00 0.00 O ATOM 443 CB ALA A 34 5.020 0.291 -12.835 1.00 0.00 C ATOM 0 H ALA A 34 5.750 -0.348 -10.591 1.00 0.00 H new ATOM 0 HA ALA A 34 6.822 1.376 -12.514 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.833 0.760 -13.801 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.537 -0.656 -12.985 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.071 0.110 -12.330 1.00 0.00 H new ATOM 449 N GLN A 35 4.465 2.673 -10.687 1.00 0.00 N ATOM 450 CA GLN A 35 3.785 3.913 -10.354 1.00 0.00 C ATOM 451 C GLN A 35 4.779 4.926 -9.782 1.00 0.00 C ATOM 452 O GLN A 35 4.748 6.102 -10.142 1.00 0.00 O ATOM 453 CB GLN A 35 2.634 3.662 -9.378 1.00 0.00 C ATOM 454 CG GLN A 35 1.452 2.995 -10.083 1.00 0.00 C ATOM 455 CD GLN A 35 0.129 3.643 -9.670 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.003 4.853 -9.597 1.00 0.00 O ATOM 457 NE2 GLN A 35 -0.840 2.772 -9.403 1.00 0.00 N ATOM 0 H GLN A 35 4.294 1.905 -10.037 1.00 0.00 H new ATOM 0 HA GLN A 35 3.359 4.328 -11.267 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.978 3.029 -8.560 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.314 4.606 -8.938 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.577 3.073 -11.163 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.432 1.933 -9.840 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.662 1.771 -9.484 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.761 3.105 -9.117 1.00 0.00 H new ATOM 466 N LEU A 36 5.636 4.433 -8.901 1.00 0.00 N ATOM 467 CA LEU A 36 6.637 5.281 -8.275 1.00 0.00 C ATOM 468 C LEU A 36 7.674 5.695 -9.321 1.00 0.00 C ATOM 469 O LEU A 36 7.882 6.884 -9.558 1.00 0.00 O ATOM 470 CB LEU A 36 7.240 4.585 -7.053 1.00 0.00 C ATOM 471 CG LEU A 36 6.282 4.325 -5.889 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.743 3.126 -5.058 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.104 5.581 -5.034 1.00 0.00 C ATOM 0 H LEU A 36 5.658 3.457 -8.605 1.00 0.00 H new ATOM 0 HA LEU A 36 6.180 6.196 -7.899 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.659 3.631 -7.373 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.069 5.191 -6.687 1.00 0.00 H new ATOM 0 HG LEU A 36 5.304 4.075 -6.300 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.045 2.962 -4.237 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.776 2.238 -5.689 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.737 3.323 -4.656 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.418 5.369 -4.214 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.069 5.886 -4.630 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.697 6.385 -5.648 1.00 0.00 H new ATOM 485 N VAL A 37 8.298 4.690 -9.920 1.00 0.00 N ATOM 486 CA VAL A 37 9.308 4.935 -10.935 1.00 0.00 C ATOM 487 C VAL A 37 8.798 5.998 -11.910 1.00 0.00 C ATOM 488 O VAL A 37 9.588 6.708 -12.529 1.00 0.00 O ATOM 489 CB VAL A 37 9.686 3.623 -11.625 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.631 3.874 -12.801 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.300 2.637 -10.628 1.00 0.00 C ATOM 0 H VAL A 37 8.123 3.705 -9.721 1.00 0.00 H new ATOM 0 HA VAL A 37 10.220 5.322 -10.480 1.00 0.00 H new ATOM 0 HB VAL A 37 8.773 3.176 -12.019 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.884 2.925 -13.274 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.143 4.523 -13.528 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.541 4.354 -12.441 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.560 1.713 -11.144 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.198 3.073 -10.191 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.580 2.422 -9.839 1.00 0.00 H new ATOM 501 N SER A 38 7.479 6.073 -12.017 1.00 0.00 N ATOM 502 CA SER A 38 6.854 7.036 -12.907 1.00 0.00 C ATOM 503 C SER A 38 6.770 8.402 -12.223 1.00 0.00 C ATOM 504 O SER A 38 7.002 9.432 -12.854 1.00 0.00 O ATOM 505 CB SER A 38 5.461 6.570 -13.333 1.00 0.00 C ATOM 506 OG SER A 38 5.418 6.205 -14.710 1.00 0.00 O ATOM 0 H SER A 38 6.826 5.482 -11.502 1.00 0.00 H new ATOM 0 HA SER A 38 7.468 7.122 -13.803 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.161 5.718 -12.723 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.740 7.366 -13.146 1.00 0.00 H new ATOM 0 HG SER A 38 4.512 5.912 -14.943 1.00 0.00 H new ATOM 512 N MET A 39 6.437 8.367 -10.941 1.00 0.00 N ATOM 513 CA MET A 39 6.319 9.589 -10.164 1.00 0.00 C ATOM 514 C MET A 39 7.609 10.410 -10.234 1.00 0.00 C ATOM 515 O MET A 39 7.580 11.631 -10.091 1.00 0.00 O ATOM 516 CB MET A 39 6.014 9.241 -8.706 1.00 0.00 C ATOM 517 CG MET A 39 4.536 8.887 -8.525 1.00 0.00 C ATOM 518 SD MET A 39 4.113 8.901 -6.791 1.00 0.00 S ATOM 519 CE MET A 39 3.725 7.175 -6.553 1.00 0.00 C ATOM 0 H MET A 39 6.245 7.511 -10.421 1.00 0.00 H new ATOM 0 HA MET A 39 5.507 10.185 -10.581 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.634 8.402 -8.391 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.271 10.085 -8.065 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.914 9.600 -9.065 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.335 7.903 -8.949 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.990 6.879 -5.538 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.658 7.017 -6.711 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.290 6.574 -7.265 1.00 0.00 H new ATOM 529 N GLY A 40 8.709 9.705 -10.454 1.00 0.00 N ATOM 530 CA GLY A 40 10.007 10.352 -10.544 1.00 0.00 C ATOM 531 C GLY A 40 10.927 9.897 -9.410 1.00 0.00 C ATOM 532 O GLY A 40 11.679 10.697 -8.856 1.00 0.00 O ATOM 0 H GLY A 40 8.728 8.692 -10.573 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.467 10.121 -11.505 1.00 0.00 H new ATOM 0 HA3 GLY A 40 9.881 11.434 -10.503 1.00 0.00 H new ATOM 536 N PHE A 41 10.837 8.612 -9.098 1.00 0.00 N ATOM 537 CA PHE A 41 11.652 8.040 -8.040 1.00 0.00 C ATOM 538 C PHE A 41 12.660 7.038 -8.605 1.00 0.00 C ATOM 539 O PHE A 41 12.780 6.890 -9.821 1.00 0.00 O ATOM 540 CB PHE A 41 10.703 7.309 -7.089 1.00 0.00 C ATOM 541 CG PHE A 41 10.003 8.225 -6.082 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.808 8.794 -6.396 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.577 8.471 -4.874 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.159 9.643 -5.461 1.00 0.00 C ATOM 545 CE2 PHE A 41 9.928 9.321 -3.939 1.00 0.00 C ATOM 546 CZ PHE A 41 8.733 9.889 -4.253 1.00 0.00 C ATOM 0 H PHE A 41 10.212 7.951 -9.560 1.00 0.00 H new ATOM 0 HA PHE A 41 12.209 8.828 -7.533 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.947 6.787 -7.676 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.264 6.550 -6.545 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.353 8.600 -7.356 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.526 8.020 -4.625 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.209 10.093 -5.709 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.383 9.516 -2.979 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.240 10.536 -3.543 1.00 0.00 H new ATOM 556 N SER A 42 13.360 6.374 -7.697 1.00 0.00 N ATOM 557 CA SER A 42 14.354 5.390 -8.089 1.00 0.00 C ATOM 558 C SER A 42 13.768 3.981 -7.975 1.00 0.00 C ATOM 559 O SER A 42 13.388 3.549 -6.888 1.00 0.00 O ATOM 560 CB SER A 42 15.617 5.511 -7.235 1.00 0.00 C ATOM 561 OG SER A 42 15.790 6.829 -6.721 1.00 0.00 O ATOM 0 H SER A 42 13.258 6.499 -6.690 1.00 0.00 H new ATOM 0 HA SER A 42 14.631 5.579 -9.126 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.564 4.803 -6.408 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.486 5.238 -7.833 1.00 0.00 H new ATOM 0 HG SER A 42 15.621 6.829 -5.756 1.00 0.00 H new ATOM 567 N GLN A 43 13.715 3.303 -9.113 1.00 0.00 N ATOM 568 CA GLN A 43 13.182 1.952 -9.154 1.00 0.00 C ATOM 569 C GLN A 43 13.610 1.174 -7.907 1.00 0.00 C ATOM 570 O GLN A 43 12.770 0.771 -7.105 1.00 0.00 O ATOM 571 CB GLN A 43 13.621 1.228 -10.429 1.00 0.00 C ATOM 572 CG GLN A 43 12.985 -0.161 -10.517 1.00 0.00 C ATOM 573 CD GLN A 43 13.575 -0.961 -11.680 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.720 -0.789 -12.068 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.734 -1.841 -12.213 1.00 0.00 N ATOM 0 H GLN A 43 14.032 3.664 -10.013 1.00 0.00 H new ATOM 0 HA GLN A 43 12.094 2.012 -9.165 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.339 1.817 -11.302 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.707 1.136 -10.444 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.146 -0.698 -9.582 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.907 -0.064 -10.647 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.789 -1.934 -11.840 1.00 0.00 H new ATOM 0 HE22 GLN A 43 13.033 -2.423 -12.995 1.00 0.00 H new ATOM 584 N LEU A 44 14.916 0.988 -7.785 1.00 0.00 N ATOM 585 CA LEU A 44 15.465 0.266 -6.649 1.00 0.00 C ATOM 586 C LEU A 44 14.688 0.642 -5.387 1.00 0.00 C ATOM 587 O LEU A 44 14.127 -0.224 -4.717 1.00 0.00 O ATOM 588 CB LEU A 44 16.972 0.507 -6.539 1.00 0.00 C ATOM 589 CG LEU A 44 17.600 0.212 -5.176 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.826 -1.290 -4.990 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.889 1.013 -4.981 1.00 0.00 C ATOM 0 H LEU A 44 15.610 1.324 -8.453 1.00 0.00 H new ATOM 0 HA LEU A 44 15.347 -0.809 -6.787 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.474 -0.106 -7.288 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.173 1.548 -6.792 1.00 0.00 H new ATOM 0 HG LEU A 44 16.902 0.531 -4.402 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.273 -1.472 -4.013 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.872 -1.812 -5.055 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.494 -1.657 -5.769 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.315 0.785 -4.004 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.604 0.747 -5.760 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.668 2.079 -5.040 1.00 0.00 H new ATOM 603 N HIS A 45 14.679 1.936 -5.099 1.00 0.00 N ATOM 604 CA HIS A 45 13.980 2.437 -3.928 1.00 0.00 C ATOM 605 C HIS A 45 12.488 2.123 -4.048 1.00 0.00 C ATOM 606 O HIS A 45 11.895 1.551 -3.134 1.00 0.00 O ATOM 607 CB HIS A 45 14.258 3.929 -3.728 1.00 0.00 C ATOM 608 CG HIS A 45 15.701 4.319 -3.937 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.087 5.595 -4.308 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.847 3.588 -3.824 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.407 5.620 -4.411 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.877 4.375 -4.111 1.00 0.00 N ATOM 0 H HIS A 45 15.145 2.652 -5.657 1.00 0.00 H new ATOM 0 HA HIS A 45 14.351 1.934 -3.035 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.635 4.499 -4.417 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.959 4.212 -2.719 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.906 2.546 -3.548 1.00 0.00 H new ATOM 0 HE1 HIS A 45 18.006 6.476 -4.685 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.858 4.095 -4.108 1.00 0.00 H new ATOM 620 N CYS A 46 11.923 2.510 -5.182 1.00 0.00 N ATOM 621 CA CYS A 46 10.511 2.276 -5.433 1.00 0.00 C ATOM 622 C CYS A 46 10.172 0.854 -4.983 1.00 0.00 C ATOM 623 O CYS A 46 9.162 0.633 -4.317 1.00 0.00 O ATOM 624 CB CYS A 46 10.151 2.512 -6.901 1.00 0.00 C ATOM 625 SG CYS A 46 10.399 4.274 -7.331 1.00 0.00 S ATOM 0 H CYS A 46 12.418 2.984 -5.938 1.00 0.00 H new ATOM 0 HA CYS A 46 9.915 2.988 -4.862 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.769 1.882 -7.541 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.114 2.228 -7.080 1.00 0.00 H new ATOM 0 HG CYS A 46 11.110 4.360 -8.416 1.00 0.00 H new ATOM 631 N GLN A 47 11.036 -0.075 -5.366 1.00 0.00 N ATOM 632 CA GLN A 47 10.841 -1.470 -5.011 1.00 0.00 C ATOM 633 C GLN A 47 10.819 -1.633 -3.489 1.00 0.00 C ATOM 634 O GLN A 47 9.830 -2.099 -2.926 1.00 0.00 O ATOM 635 CB GLN A 47 11.921 -2.353 -5.641 1.00 0.00 C ATOM 636 CG GLN A 47 11.756 -2.420 -7.160 1.00 0.00 C ATOM 637 CD GLN A 47 13.026 -2.953 -7.826 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.129 -2.495 -7.574 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.811 -3.942 -8.689 1.00 0.00 N ATOM 0 H GLN A 47 11.873 0.112 -5.919 1.00 0.00 H new ATOM 0 HA GLN A 47 9.878 -1.793 -5.406 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.907 -1.959 -5.396 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.866 -3.357 -5.221 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.912 -3.064 -7.410 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.526 -1.428 -7.549 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.862 -4.278 -8.853 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.595 -4.364 -9.186 1.00 0.00 H new ATOM 648 N LYS A 48 11.922 -1.240 -2.868 1.00 0.00 N ATOM 649 CA LYS A 48 12.041 -1.336 -1.423 1.00 0.00 C ATOM 650 C LYS A 48 10.782 -0.760 -0.772 1.00 0.00 C ATOM 651 O LYS A 48 10.055 -1.472 -0.081 1.00 0.00 O ATOM 652 CB LYS A 48 13.336 -0.675 -0.948 1.00 0.00 C ATOM 653 CG LYS A 48 14.558 -1.493 -1.373 1.00 0.00 C ATOM 654 CD LYS A 48 15.848 -0.874 -0.831 1.00 0.00 C ATOM 655 CE LYS A 48 16.968 -1.914 -0.763 1.00 0.00 C ATOM 656 NZ LYS A 48 17.759 -1.744 0.476 1.00 0.00 N ATOM 0 H LYS A 48 12.741 -0.855 -3.339 1.00 0.00 H new ATOM 0 HA LYS A 48 12.110 -2.379 -1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.407 0.332 -1.360 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.321 -0.575 0.137 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.460 -2.516 -1.009 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.605 -1.545 -2.461 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.154 -0.045 -1.470 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.669 -0.462 0.162 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.543 -2.917 -0.795 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.618 -1.815 -1.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.575 -2.389 0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.096 -0.762 0.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.164 -1.961 1.301 1.00 0.00 H new ATOM 670 N ALA A 49 10.562 0.524 -1.017 1.00 0.00 N ATOM 671 CA ALA A 49 9.403 1.203 -0.463 1.00 0.00 C ATOM 672 C ALA A 49 8.257 0.202 -0.307 1.00 0.00 C ATOM 673 O ALA A 49 7.912 -0.184 0.809 1.00 0.00 O ATOM 674 CB ALA A 49 9.028 2.385 -1.359 1.00 0.00 C ATOM 0 H ALA A 49 11.167 1.111 -1.591 1.00 0.00 H new ATOM 0 HA ALA A 49 9.628 1.602 0.526 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.159 2.895 -0.944 1.00 0.00 H new ATOM 0 HB2 ALA A 49 9.865 3.081 -1.413 1.00 0.00 H new ATOM 0 HB3 ALA A 49 8.793 2.023 -2.360 1.00 0.00 H new ATOM 680 N ALA A 50 7.697 -0.190 -1.443 1.00 0.00 N ATOM 681 CA ALA A 50 6.597 -1.138 -1.447 1.00 0.00 C ATOM 682 C ALA A 50 6.919 -2.290 -0.492 1.00 0.00 C ATOM 683 O ALA A 50 6.118 -2.618 0.382 1.00 0.00 O ATOM 684 CB ALA A 50 6.343 -1.620 -2.877 1.00 0.00 C ATOM 0 H ALA A 50 7.985 0.132 -2.367 1.00 0.00 H new ATOM 0 HA ALA A 50 5.681 -0.664 -1.095 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.517 -2.332 -2.880 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.090 -0.768 -3.509 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.240 -2.104 -3.263 1.00 0.00 H new ATOM 690 N ILE A 51 8.092 -2.872 -0.693 1.00 0.00 N ATOM 691 CA ILE A 51 8.529 -3.981 0.139 1.00 0.00 C ATOM 692 C ILE A 51 8.483 -3.559 1.609 1.00 0.00 C ATOM 693 O ILE A 51 7.971 -4.292 2.453 1.00 0.00 O ATOM 694 CB ILE A 51 9.902 -4.481 -0.314 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.845 -5.018 -1.746 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.458 -5.518 0.665 1.00 0.00 C ATOM 697 CD1 ILE A 51 11.198 -5.591 -2.171 1.00 0.00 C ATOM 0 H ILE A 51 8.753 -2.597 -1.419 1.00 0.00 H new ATOM 0 HA ILE A 51 7.854 -4.829 0.029 1.00 0.00 H new ATOM 0 HB ILE A 51 10.590 -3.636 -0.314 1.00 0.00 H new ATOM 0 HG12 ILE A 51 9.080 -5.791 -1.818 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.555 -4.218 -2.427 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.435 -5.857 0.320 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.558 -5.069 1.653 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.778 -6.368 0.720 1.00 0.00 H new ATOM 0 HD11 ILE A 51 11.130 -5.966 -3.192 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.956 -4.809 -2.121 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.474 -6.407 -1.503 1.00 0.00 H new ATOM 709 N ASN A 52 9.024 -2.378 1.870 1.00 0.00 N ATOM 710 CA ASN A 52 9.051 -1.850 3.223 1.00 0.00 C ATOM 711 C ASN A 52 7.618 -1.608 3.700 1.00 0.00 C ATOM 712 O ASN A 52 7.385 -1.374 4.885 1.00 0.00 O ATOM 713 CB ASN A 52 9.800 -0.516 3.279 1.00 0.00 C ATOM 714 CG ASN A 52 10.997 -0.519 2.327 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.141 0.335 1.467 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.845 -1.524 2.526 1.00 0.00 N ATOM 0 H ASN A 52 9.447 -1.772 1.167 1.00 0.00 H new ATOM 0 HA ASN A 52 9.559 -2.576 3.858 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.123 0.297 3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 52 10.141 -0.329 4.297 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.676 -1.614 1.941 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.665 -2.205 3.264 1.00 0.00 H new ATOM 723 N THR A 53 6.694 -1.672 2.753 1.00 0.00 N ATOM 724 CA THR A 53 5.290 -1.463 3.061 1.00 0.00 C ATOM 725 C THR A 53 4.447 -2.623 2.526 1.00 0.00 C ATOM 726 O THR A 53 3.247 -2.473 2.305 1.00 0.00 O ATOM 727 CB THR A 53 4.879 -0.102 2.496 1.00 0.00 C ATOM 728 OG1 THR A 53 5.437 -0.089 1.184 1.00 0.00 O ATOM 729 CG2 THR A 53 5.572 1.061 3.208 1.00 0.00 C ATOM 0 H THR A 53 6.891 -1.866 1.771 1.00 0.00 H new ATOM 0 HA THR A 53 5.120 -1.449 4.138 1.00 0.00 H new ATOM 0 HB THR A 53 3.798 0.015 2.579 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.367 0.218 1.227 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.245 2.003 2.768 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.313 1.045 4.267 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.652 0.964 3.097 1.00 0.00 H new ATOM 737 N SER A 54 5.110 -3.754 2.333 1.00 0.00 N ATOM 738 CA SER A 54 4.438 -4.939 1.828 1.00 0.00 C ATOM 739 C SER A 54 3.489 -4.557 0.690 1.00 0.00 C ATOM 740 O SER A 54 2.416 -5.142 0.548 1.00 0.00 O ATOM 741 CB SER A 54 3.670 -5.654 2.942 1.00 0.00 C ATOM 742 OG SER A 54 4.221 -6.935 3.232 1.00 0.00 O ATOM 0 H SER A 54 6.106 -3.875 2.517 1.00 0.00 H new ATOM 0 HA SER A 54 5.195 -5.625 1.447 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.684 -5.041 3.843 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.626 -5.766 2.649 1.00 0.00 H new ATOM 0 HG SER A 54 3.704 -7.359 3.949 1.00 0.00 H new ATOM 748 N ASN A 55 3.918 -3.577 -0.092 1.00 0.00 N ATOM 749 CA ASN A 55 3.120 -3.110 -1.213 1.00 0.00 C ATOM 750 C ASN A 55 1.716 -2.754 -0.720 1.00 0.00 C ATOM 751 O ASN A 55 0.725 -3.074 -1.374 1.00 0.00 O ATOM 752 CB ASN A 55 2.984 -4.195 -2.282 1.00 0.00 C ATOM 753 CG ASN A 55 3.824 -5.423 -1.927 1.00 0.00 C ATOM 754 OD1 ASN A 55 3.346 -6.390 -1.356 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.099 -5.332 -2.294 1.00 0.00 N ATOM 0 H ASN A 55 4.808 -3.094 0.029 1.00 0.00 H new ATOM 0 HA ASN A 55 3.618 -2.241 -1.643 1.00 0.00 H new ATOM 0 HB2 ASN A 55 1.937 -4.483 -2.382 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.300 -3.801 -3.248 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.741 -6.100 -2.101 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.434 -4.494 -2.769 1.00 0.00 H new ATOM 762 N ALA A 56 1.676 -2.095 0.429 1.00 0.00 N ATOM 763 CA ALA A 56 0.410 -1.692 1.017 1.00 0.00 C ATOM 764 C ALA A 56 -0.056 -0.386 0.370 1.00 0.00 C ATOM 765 O ALA A 56 -0.422 0.560 1.066 1.00 0.00 O ATOM 766 CB ALA A 56 0.567 -1.567 2.534 1.00 0.00 C ATOM 0 H ALA A 56 2.500 -1.830 0.968 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.356 -2.445 0.830 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.383 -1.265 2.974 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.870 -2.528 2.949 1.00 0.00 H new ATOM 0 HB3 ALA A 56 1.326 -0.819 2.761 1.00 0.00 H new ATOM 772 N GLY A 57 -0.026 -0.376 -0.955 1.00 0.00 N ATOM 773 CA GLY A 57 -0.440 0.798 -1.704 1.00 0.00 C ATOM 774 C GLY A 57 0.771 1.634 -2.126 1.00 0.00 C ATOM 775 O GLY A 57 1.810 1.604 -1.469 1.00 0.00 O ATOM 0 H GLY A 57 0.279 -1.162 -1.529 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -1.000 0.491 -2.587 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.111 1.404 -1.095 1.00 0.00 H new ATOM 779 N VAL A 58 0.595 2.359 -3.221 1.00 0.00 N ATOM 780 CA VAL A 58 1.660 3.201 -3.739 1.00 0.00 C ATOM 781 C VAL A 58 2.013 4.267 -2.700 1.00 0.00 C ATOM 782 O VAL A 58 3.183 4.452 -2.368 1.00 0.00 O ATOM 783 CB VAL A 58 1.248 3.795 -5.088 1.00 0.00 C ATOM 784 CG1 VAL A 58 2.332 4.729 -5.630 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.920 2.692 -6.096 1.00 0.00 C ATOM 0 H VAL A 58 -0.269 2.381 -3.763 1.00 0.00 H new ATOM 0 HA VAL A 58 2.559 2.612 -3.919 1.00 0.00 H new ATOM 0 HB VAL A 58 0.345 4.385 -4.932 1.00 0.00 H new ATOM 0 HG11 VAL A 58 2.014 5.137 -6.589 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.496 5.544 -4.925 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.259 4.172 -5.762 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.630 3.142 -7.046 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.797 2.063 -6.245 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.098 2.085 -5.716 1.00 0.00 H new ATOM 795 N GLU A 59 0.980 4.940 -2.214 1.00 0.00 N ATOM 796 CA GLU A 59 1.167 5.982 -1.219 1.00 0.00 C ATOM 797 C GLU A 59 2.050 5.473 -0.077 1.00 0.00 C ATOM 798 O GLU A 59 2.955 6.175 0.372 1.00 0.00 O ATOM 799 CB GLU A 59 -0.179 6.483 -0.691 1.00 0.00 C ATOM 800 CG GLU A 59 -0.618 5.682 0.537 1.00 0.00 C ATOM 801 CD GLU A 59 -1.991 6.143 1.029 1.00 0.00 C ATOM 802 OE1 GLU A 59 -2.024 7.172 1.739 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.977 5.457 0.686 1.00 0.00 O ATOM 0 H GLU A 59 0.011 4.784 -2.491 1.00 0.00 H new ATOM 0 HA GLU A 59 1.670 6.825 -1.693 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.102 7.539 -0.432 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -0.934 6.400 -1.473 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.653 4.621 0.290 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.116 5.799 1.334 1.00 0.00 H new ATOM 810 N GLU A 60 1.755 4.258 0.360 1.00 0.00 N ATOM 811 CA GLU A 60 2.510 3.647 1.440 1.00 0.00 C ATOM 812 C GLU A 60 3.980 3.499 1.043 1.00 0.00 C ATOM 813 O GLU A 60 4.873 3.859 1.808 1.00 0.00 O ATOM 814 CB GLU A 60 1.909 2.297 1.834 1.00 0.00 C ATOM 815 CG GLU A 60 1.047 2.426 3.092 1.00 0.00 C ATOM 816 CD GLU A 60 1.372 1.317 4.095 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.576 1.155 4.392 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.410 0.658 4.544 1.00 0.00 O ATOM 0 H GLU A 60 1.003 3.680 -0.015 1.00 0.00 H new ATOM 0 HA GLU A 60 2.454 4.300 2.311 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.305 1.910 1.013 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.708 1.576 2.009 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.214 3.399 3.554 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.008 2.379 2.821 1.00 0.00 H new ATOM 825 N ALA A 61 4.186 2.968 -0.154 1.00 0.00 N ATOM 826 CA ALA A 61 5.532 2.767 -0.662 1.00 0.00 C ATOM 827 C ALA A 61 6.293 4.093 -0.615 1.00 0.00 C ATOM 828 O ALA A 61 7.362 4.178 -0.012 1.00 0.00 O ATOM 829 CB ALA A 61 5.463 2.185 -2.075 1.00 0.00 C ATOM 0 H ALA A 61 3.443 2.671 -0.786 1.00 0.00 H new ATOM 0 HA ALA A 61 6.074 2.053 -0.041 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.473 2.034 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.938 1.230 -2.050 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.928 2.876 -2.727 1.00 0.00 H new ATOM 835 N MET A 62 5.712 5.096 -1.258 1.00 0.00 N ATOM 836 CA MET A 62 6.323 6.414 -1.296 1.00 0.00 C ATOM 837 C MET A 62 6.529 6.964 0.116 1.00 0.00 C ATOM 838 O MET A 62 7.630 7.386 0.468 1.00 0.00 O ATOM 839 CB MET A 62 5.428 7.368 -2.091 1.00 0.00 C ATOM 840 CG MET A 62 6.267 8.362 -2.897 1.00 0.00 C ATOM 841 SD MET A 62 5.335 9.858 -3.180 1.00 0.00 S ATOM 842 CE MET A 62 3.706 9.167 -3.421 1.00 0.00 C ATOM 0 H MET A 62 4.825 5.022 -1.756 1.00 0.00 H new ATOM 0 HA MET A 62 7.297 6.329 -1.777 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.788 6.797 -2.764 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.771 7.909 -1.410 1.00 0.00 H new ATOM 0 HG2 MET A 62 7.187 8.593 -2.360 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.556 7.918 -3.850 1.00 0.00 H new ATOM 0 HE1 MET A 62 3.130 9.815 -4.082 1.00 0.00 H new ATOM 0 HE2 MET A 62 3.793 8.177 -3.868 1.00 0.00 H new ATOM 0 HE3 MET A 62 3.199 9.087 -2.460 1.00 0.00 H new ATOM 852 N ASN A 63 5.452 6.943 0.888 1.00 0.00 N ATOM 853 CA ASN A 63 5.501 7.434 2.255 1.00 0.00 C ATOM 854 C ASN A 63 6.778 6.928 2.929 1.00 0.00 C ATOM 855 O ASN A 63 7.427 7.664 3.671 1.00 0.00 O ATOM 856 CB ASN A 63 4.306 6.929 3.065 1.00 0.00 C ATOM 857 CG ASN A 63 3.468 8.096 3.592 1.00 0.00 C ATOM 858 OD1 ASN A 63 3.978 9.073 4.115 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.158 7.940 3.426 1.00 0.00 N ATOM 0 H ASN A 63 4.540 6.594 0.593 1.00 0.00 H new ATOM 0 HA ASN A 63 5.480 8.523 2.223 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.686 6.284 2.442 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.658 6.323 3.900 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.514 8.664 3.745 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.797 7.097 2.980 1.00 0.00 H new ATOM 866 N TRP A 64 7.100 5.674 2.648 1.00 0.00 N ATOM 867 CA TRP A 64 8.287 5.060 3.218 1.00 0.00 C ATOM 868 C TRP A 64 9.512 5.755 2.621 1.00 0.00 C ATOM 869 O TRP A 64 10.442 6.111 3.343 1.00 0.00 O ATOM 870 CB TRP A 64 8.287 3.547 2.987 1.00 0.00 C ATOM 871 CG TRP A 64 9.471 2.820 3.626 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.556 2.308 4.862 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.745 2.543 3.008 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.786 1.724 5.084 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.532 1.871 3.920 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.217 2.850 1.719 1.00 0.00 C ATOM 877 CZ2 TRP A 64 12.838 1.449 3.643 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.524 2.421 1.457 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.329 1.744 2.365 1.00 0.00 C ATOM 0 H TRP A 64 6.559 5.066 2.033 1.00 0.00 H new ATOM 0 HA TRP A 64 8.306 5.189 4.300 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.361 3.129 3.383 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.291 3.354 1.914 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.761 2.348 5.592 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.092 1.268 5.944 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.619 3.375 0.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.434 0.925 4.375 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 12.935 2.631 0.481 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.329 1.447 2.086 1.00 0.00 H new ATOM 890 N LEU A 65 9.473 5.928 1.307 1.00 0.00 N ATOM 891 CA LEU A 65 10.569 6.574 0.605 1.00 0.00 C ATOM 892 C LEU A 65 10.831 7.946 1.230 1.00 0.00 C ATOM 893 O LEU A 65 11.979 8.309 1.480 1.00 0.00 O ATOM 894 CB LEU A 65 10.285 6.627 -0.898 1.00 0.00 C ATOM 895 CG LEU A 65 10.608 5.356 -1.686 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.456 4.984 -2.622 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.933 5.500 -2.438 1.00 0.00 C ATOM 0 H LEU A 65 8.700 5.632 0.711 1.00 0.00 H new ATOM 0 HA LEU A 65 11.485 5.994 0.713 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.230 6.861 -1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.855 7.451 -1.327 1.00 0.00 H new ATOM 0 HG LEU A 65 10.726 4.535 -0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.711 4.077 -3.170 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.553 4.812 -2.037 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.283 5.797 -3.327 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.140 4.583 -2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.867 6.336 -3.134 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.737 5.684 -1.726 1.00 0.00 H new ATOM 909 N LEU A 66 9.747 8.670 1.465 1.00 0.00 N ATOM 910 CA LEU A 66 9.845 9.994 2.056 1.00 0.00 C ATOM 911 C LEU A 66 10.425 9.876 3.466 1.00 0.00 C ATOM 912 O LEU A 66 10.810 10.877 4.069 1.00 0.00 O ATOM 913 CB LEU A 66 8.491 10.705 2.005 1.00 0.00 C ATOM 914 CG LEU A 66 7.749 10.640 0.669 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.387 11.332 0.764 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.605 11.213 -0.462 1.00 0.00 C ATOM 0 H LEU A 66 8.796 8.365 1.257 1.00 0.00 H new ATOM 0 HA LEU A 66 10.529 10.619 1.481 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.849 10.277 2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.643 11.753 2.263 1.00 0.00 H new ATOM 0 HG LEU A 66 7.562 9.592 0.433 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.880 11.272 -0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.781 10.840 1.525 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.529 12.378 1.034 1.00 0.00 H new ATOM 0 HD21 LEU A 66 8.054 11.155 -1.401 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.844 12.254 -0.246 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.528 10.639 -0.547 1.00 0.00 H new ATOM 928 N SER A 67 10.471 8.644 3.952 1.00 0.00 N ATOM 929 CA SER A 67 10.998 8.383 5.281 1.00 0.00 C ATOM 930 C SER A 67 12.280 7.554 5.181 1.00 0.00 C ATOM 931 O SER A 67 12.939 7.299 6.188 1.00 0.00 O ATOM 932 CB SER A 67 9.966 7.663 6.151 1.00 0.00 C ATOM 933 OG SER A 67 9.301 8.556 7.040 1.00 0.00 O ATOM 0 H SER A 67 10.152 7.816 3.449 1.00 0.00 H new ATOM 0 HA SER A 67 11.227 9.339 5.753 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.231 7.174 5.512 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.460 6.880 6.726 1.00 0.00 H new ATOM 0 HG SER A 67 8.649 8.058 7.577 1.00 0.00 H new ATOM 939 N HIS A 68 12.595 7.155 3.957 1.00 0.00 N ATOM 940 CA HIS A 68 13.786 6.359 3.713 1.00 0.00 C ATOM 941 C HIS A 68 14.514 6.891 2.477 1.00 0.00 C ATOM 942 O HIS A 68 15.190 6.138 1.778 1.00 0.00 O ATOM 943 CB HIS A 68 13.435 4.874 3.601 1.00 0.00 C ATOM 944 CG HIS A 68 13.226 4.191 4.931 1.00 0.00 C ATOM 945 ND1 HIS A 68 13.986 3.112 5.347 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.336 4.444 5.934 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.564 2.740 6.546 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.541 3.566 6.908 1.00 0.00 N ATOM 0 H HIS A 68 12.046 7.368 3.124 1.00 0.00 H new ATOM 0 HA HIS A 68 14.467 6.448 4.560 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.529 4.769 3.004 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.233 4.362 3.063 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.743 2.677 4.820 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.591 5.226 5.935 1.00 0.00 H new ATOM 0 HE1 HIS A 68 13.960 1.925 7.134 1.00 0.00 H new ATOM 956 N MET A 69 14.350 8.185 2.245 1.00 0.00 N ATOM 957 CA MET A 69 14.983 8.827 1.105 1.00 0.00 C ATOM 958 C MET A 69 16.467 9.083 1.374 1.00 0.00 C ATOM 959 O MET A 69 17.312 8.816 0.521 1.00 0.00 O ATOM 960 CB MET A 69 14.281 10.154 0.811 1.00 0.00 C ATOM 961 CG MET A 69 13.520 10.089 -0.515 1.00 0.00 C ATOM 962 SD MET A 69 14.636 10.391 -1.875 1.00 0.00 S ATOM 963 CE MET A 69 13.689 9.690 -3.215 1.00 0.00 C ATOM 0 H MET A 69 13.788 8.806 2.827 1.00 0.00 H new ATOM 0 HA MET A 69 14.898 8.163 0.245 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.590 10.391 1.620 1.00 0.00 H new ATOM 0 HB3 MET A 69 15.016 10.958 0.774 1.00 0.00 H new ATOM 0 HG2 MET A 69 13.052 9.111 -0.628 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.719 10.828 -0.520 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.245 9.795 -4.147 1.00 0.00 H new ATOM 0 HE2 MET A 69 13.507 8.634 -3.018 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.736 10.213 -3.300 1.00 0.00 H new ATOM 973 N ASP A 70 16.739 9.598 2.564 1.00 0.00 N ATOM 974 CA ASP A 70 18.107 9.893 2.957 1.00 0.00 C ATOM 975 C ASP A 70 18.600 8.814 3.923 1.00 0.00 C ATOM 976 O ASP A 70 18.978 9.114 5.054 1.00 0.00 O ATOM 977 CB ASP A 70 18.195 11.243 3.671 1.00 0.00 C ATOM 978 CG ASP A 70 18.243 12.462 2.748 1.00 0.00 C ATOM 979 OD1 ASP A 70 19.330 12.699 2.177 1.00 0.00 O ATOM 980 OD2 ASP A 70 17.192 13.129 2.633 1.00 0.00 O ATOM 0 H ASP A 70 16.036 9.819 3.269 1.00 0.00 H new ATOM 0 HA ASP A 70 18.719 9.921 2.055 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.336 11.342 4.335 1.00 0.00 H new ATOM 0 HB3 ASP A 70 19.086 11.247 4.300 1.00 0.00 H new ATOM 985 N ASP A 71 18.581 7.580 3.441 1.00 0.00 N ATOM 986 CA ASP A 71 19.021 6.455 4.247 1.00 0.00 C ATOM 987 C ASP A 71 20.082 5.665 3.478 1.00 0.00 C ATOM 988 O ASP A 71 20.132 5.720 2.250 1.00 0.00 O ATOM 989 CB ASP A 71 17.858 5.509 4.555 1.00 0.00 C ATOM 990 CG ASP A 71 17.327 5.582 5.988 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.790 6.484 6.720 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.471 4.734 6.320 1.00 0.00 O ATOM 0 H ASP A 71 18.268 7.335 2.502 1.00 0.00 H new ATOM 0 HA ASP A 71 19.424 6.847 5.181 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.040 5.728 3.869 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.178 4.487 4.354 1.00 0.00 H new ATOM 997 N PRO A 72 20.925 4.930 4.251 1.00 0.00 N ATOM 998 CA PRO A 72 21.982 4.131 3.655 1.00 0.00 C ATOM 999 C PRO A 72 21.414 2.865 3.010 1.00 0.00 C ATOM 1000 O PRO A 72 21.954 2.371 2.022 1.00 0.00 O ATOM 1001 CB PRO A 72 22.943 3.837 4.794 1.00 0.00 C ATOM 1002 CG PRO A 72 22.161 4.084 6.074 1.00 0.00 C ATOM 1003 CD PRO A 72 20.895 4.842 5.708 1.00 0.00 C ATOM 0 HA PRO A 72 22.494 4.648 2.844 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.301 2.808 4.747 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.820 4.482 4.741 1.00 0.00 H new ATOM 0 HG2 PRO A 72 21.914 3.139 6.559 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.759 4.658 6.782 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.005 4.317 6.055 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.880 5.832 6.164 1.00 0.00 H new ATOM 1011 N ASP A 73 20.331 2.375 3.596 1.00 0.00 N ATOM 1012 CA ASP A 73 19.684 1.176 3.092 1.00 0.00 C ATOM 1013 C ASP A 73 19.078 1.469 1.718 1.00 0.00 C ATOM 1014 O ASP A 73 19.156 0.641 0.812 1.00 0.00 O ATOM 1015 CB ASP A 73 18.555 0.727 4.021 1.00 0.00 C ATOM 1016 CG ASP A 73 18.853 0.867 5.515 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.420 -0.097 6.074 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.506 1.935 6.065 1.00 0.00 O ATOM 0 H ASP A 73 19.885 2.787 4.416 1.00 0.00 H new ATOM 0 HA ASP A 73 20.435 0.388 3.031 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.661 1.306 3.788 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.323 -0.317 3.808 1.00 0.00 H new ATOM 1023 N ILE A 74 18.486 2.649 1.607 1.00 0.00 N ATOM 1024 CA ILE A 74 17.866 3.061 0.359 1.00 0.00 C ATOM 1025 C ILE A 74 18.837 2.806 -0.796 1.00 0.00 C ATOM 1026 O ILE A 74 18.416 2.630 -1.938 1.00 0.00 O ATOM 1027 CB ILE A 74 17.388 4.512 0.452 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.158 4.741 -0.429 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.521 5.485 0.119 1.00 0.00 C ATOM 1030 CD1 ILE A 74 14.914 4.101 0.190 1.00 0.00 C ATOM 0 H ILE A 74 18.422 3.333 2.361 1.00 0.00 H new ATOM 0 HA ILE A 74 16.973 2.467 0.162 1.00 0.00 H new ATOM 0 HB ILE A 74 17.088 4.708 1.481 1.00 0.00 H new ATOM 0 HG12 ILE A 74 15.994 5.811 -0.560 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.333 4.321 -1.420 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.155 6.509 0.193 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.342 5.342 0.822 1.00 0.00 H new ATOM 0 HG23 ILE A 74 18.875 5.298 -0.895 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.054 4.278 -0.456 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.072 3.028 0.297 1.00 0.00 H new ATOM 0 HD13 ILE A 74 14.728 4.540 1.170 1.00 0.00 H new ATOM 1042 N ASP A 75 20.118 2.795 -0.458 1.00 0.00 N ATOM 1043 CA ASP A 75 21.152 2.564 -1.453 1.00 0.00 C ATOM 1044 C ASP A 75 21.497 1.074 -1.488 1.00 0.00 C ATOM 1045 O ASP A 75 21.851 0.539 -2.538 1.00 0.00 O ATOM 1046 CB ASP A 75 22.428 3.336 -1.111 1.00 0.00 C ATOM 1047 CG ASP A 75 22.905 4.308 -2.192 1.00 0.00 C ATOM 1048 OD1 ASP A 75 22.555 4.066 -3.367 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.609 5.271 -1.819 1.00 0.00 O ATOM 0 H ASP A 75 20.464 2.942 0.490 1.00 0.00 H new ATOM 0 HA ASP A 75 20.773 2.902 -2.417 1.00 0.00 H new ATOM 0 HB2 ASP A 75 22.261 3.894 -0.190 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.225 2.620 -0.910 1.00 0.00 H new ATOM 1054 N ALA A 76 21.380 0.445 -0.328 1.00 0.00 N ATOM 1055 CA ALA A 76 21.675 -0.974 -0.213 1.00 0.00 C ATOM 1056 C ALA A 76 20.872 -1.744 -1.263 1.00 0.00 C ATOM 1057 O ALA A 76 19.768 -1.341 -1.625 1.00 0.00 O ATOM 1058 CB ALA A 76 21.373 -1.444 1.212 1.00 0.00 C ATOM 0 H ALA A 76 21.085 0.891 0.541 1.00 0.00 H new ATOM 0 HA ALA A 76 22.732 -1.163 -0.402 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.594 -2.508 1.299 1.00 0.00 H new ATOM 0 HB2 ALA A 76 21.989 -0.887 1.917 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.320 -1.273 1.436 1.00 0.00 H new ATOM 1064 N PRO A 77 21.475 -2.868 -1.736 1.00 0.00 N ATOM 1065 CA PRO A 77 20.828 -3.698 -2.738 1.00 0.00 C ATOM 1066 C PRO A 77 19.697 -4.523 -2.120 1.00 0.00 C ATOM 1067 O PRO A 77 19.768 -4.903 -0.953 1.00 0.00 O ATOM 1068 CB PRO A 77 21.942 -4.556 -3.316 1.00 0.00 C ATOM 1069 CG PRO A 77 23.074 -4.508 -2.302 1.00 0.00 C ATOM 1070 CD PRO A 77 22.782 -3.376 -1.331 1.00 0.00 C ATOM 0 HA PRO A 77 20.346 -3.113 -3.521 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.604 -5.580 -3.475 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.268 -4.174 -4.283 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.151 -5.457 -1.771 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.028 -4.345 -2.803 1.00 0.00 H new ATOM 0 HD2 PRO A 77 22.767 -3.732 -0.301 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.544 -2.599 -1.388 1.00 0.00 H new ATOM 1078 N ILE A 78 18.681 -4.775 -2.932 1.00 0.00 N ATOM 1079 CA ILE A 78 17.536 -5.548 -2.479 1.00 0.00 C ATOM 1080 C ILE A 78 17.940 -7.017 -2.342 1.00 0.00 C ATOM 1081 O ILE A 78 17.687 -7.640 -1.312 1.00 0.00 O ATOM 1082 CB ILE A 78 16.339 -5.323 -3.405 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.747 -3.926 -3.208 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.290 -6.421 -3.220 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.783 -3.574 -4.342 1.00 0.00 C ATOM 0 H ILE A 78 18.626 -4.458 -3.900 1.00 0.00 H new ATOM 0 HA ILE A 78 17.215 -5.212 -1.493 1.00 0.00 H new ATOM 0 HB ILE A 78 16.689 -5.381 -4.436 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.223 -3.881 -2.253 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.550 -3.190 -3.166 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.450 -6.238 -3.890 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.733 -7.390 -3.450 1.00 0.00 H new ATOM 0 HG23 ILE A 78 14.939 -6.419 -2.188 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.377 -2.576 -4.177 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.316 -3.597 -5.293 1.00 0.00 H new ATOM 0 HD13 ILE A 78 13.969 -4.298 -4.365 1.00 0.00 H new