USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 363 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 SER OG : rot 103:sc= 1.01 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -7.49! C(o=-6.5!,f=-11!) USER MOD Single : A 29 ASN : amide:sc= -0.343 K(o=-0.34,f=-13!) USER MOD Single : A 35 GLN : amide:sc= -2.76! C(o=-2.8!,f=-2.7!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 157:sc= -3.85! (180deg=-4.97!) USER MOD Single : A 43 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 46 CYS SG : rot 127:sc= -7.55! USER MOD Single : A 47 GLN : amide:sc= -0.367 X(o=-0.37,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 141:sc= 0.54 (180deg=0.444) USER MOD Single : A 52 ASN : amide:sc= -5.91! C(o=-5.9!,f=-8.1!) USER MOD Single : A 53 THR OG1 : rot 47:sc= 0.418 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN :FLIP amide:sc= -1.73! C(o=-3.4!,f=-1.7!) USER MOD Single : A 62 MET CE :methyl -138:sc= -7.8! (180deg=-10.6!) USER MOD Single : A 63 ASN : amide:sc= -0.218 K(o=-0.22,f=-0.94) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -7.35! C(o=-7.4!,f=-9.4!) USER MOD Single : A 69 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.485 -6.201 -4.238 1.00 0.00 N ATOM 351 CA ALA A 28 8.323 -4.860 -4.774 1.00 0.00 C ATOM 352 C ALA A 28 7.357 -4.903 -5.960 1.00 0.00 C ATOM 353 O ALA A 28 7.780 -5.053 -7.105 1.00 0.00 O ATOM 354 CB ALA A 28 9.691 -4.294 -5.157 1.00 0.00 C ATOM 0 HA ALA A 28 7.895 -4.196 -4.023 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.569 -3.288 -5.559 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.330 -4.257 -4.274 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.151 -4.933 -5.911 1.00 0.00 H new ATOM 360 N ASN A 29 6.077 -4.770 -5.645 1.00 0.00 N ATOM 361 CA ASN A 29 5.047 -4.792 -6.670 1.00 0.00 C ATOM 362 C ASN A 29 5.532 -4.006 -7.890 1.00 0.00 C ATOM 363 O ASN A 29 6.157 -2.956 -7.749 1.00 0.00 O ATOM 364 CB ASN A 29 3.757 -4.139 -6.170 1.00 0.00 C ATOM 365 CG ASN A 29 2.575 -4.500 -7.071 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.570 -4.246 -8.264 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.575 -5.104 -6.435 1.00 0.00 N ATOM 0 H ASN A 29 5.729 -4.647 -4.694 1.00 0.00 H new ATOM 0 HA ASN A 29 4.848 -5.833 -6.926 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.553 -4.463 -5.149 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.880 -3.056 -6.142 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.739 -5.384 -6.948 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.644 -5.287 -5.434 1.00 0.00 H new ATOM 374 N GLU A 30 5.226 -4.545 -9.061 1.00 0.00 N ATOM 375 CA GLU A 30 5.622 -3.908 -10.305 1.00 0.00 C ATOM 376 C GLU A 30 4.721 -2.707 -10.597 1.00 0.00 C ATOM 377 O GLU A 30 5.121 -1.783 -11.304 1.00 0.00 O ATOM 378 CB GLU A 30 5.599 -4.906 -11.464 1.00 0.00 C ATOM 379 CG GLU A 30 6.737 -5.920 -11.338 1.00 0.00 C ATOM 380 CD GLU A 30 6.753 -6.556 -9.947 1.00 0.00 C ATOM 381 OE1 GLU A 30 5.757 -7.239 -9.624 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.761 -6.346 -9.238 1.00 0.00 O ATOM 0 H GLU A 30 4.708 -5.416 -9.174 1.00 0.00 H new ATOM 0 HA GLU A 30 6.646 -3.551 -10.197 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.642 -5.428 -11.480 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.686 -4.372 -12.410 1.00 0.00 H new ATOM 0 HG2 GLU A 30 6.623 -6.696 -12.095 1.00 0.00 H new ATOM 0 HG3 GLU A 30 7.691 -5.427 -11.527 1.00 0.00 H new ATOM 389 N GLU A 31 3.520 -2.759 -10.039 1.00 0.00 N ATOM 390 CA GLU A 31 2.559 -1.686 -10.231 1.00 0.00 C ATOM 391 C GLU A 31 2.900 -0.499 -9.328 1.00 0.00 C ATOM 392 O GLU A 31 2.953 0.640 -9.788 1.00 0.00 O ATOM 393 CB GLU A 31 1.132 -2.177 -9.976 1.00 0.00 C ATOM 394 CG GLU A 31 0.236 -1.912 -11.187 1.00 0.00 C ATOM 395 CD GLU A 31 -1.013 -1.126 -10.784 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.462 -1.324 -9.634 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.490 -0.344 -11.634 1.00 0.00 O ATOM 0 H GLU A 31 3.191 -3.527 -9.454 1.00 0.00 H new ATOM 0 HA GLU A 31 2.615 -1.355 -11.268 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.145 -3.244 -9.755 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.722 -1.675 -9.099 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.793 -1.355 -11.941 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.057 -2.859 -11.641 1.00 0.00 H new ATOM 404 N ILE A 32 3.122 -0.808 -8.058 1.00 0.00 N ATOM 405 CA ILE A 32 3.457 0.220 -7.086 1.00 0.00 C ATOM 406 C ILE A 32 4.796 0.855 -7.464 1.00 0.00 C ATOM 407 O ILE A 32 4.986 2.059 -7.294 1.00 0.00 O ATOM 408 CB ILE A 32 3.426 -0.354 -5.668 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.112 -1.092 -5.404 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.689 0.738 -4.629 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.983 -1.469 -3.927 1.00 0.00 C ATOM 0 H ILE A 32 3.077 -1.754 -7.680 1.00 0.00 H new ATOM 0 HA ILE A 32 2.712 1.015 -7.099 1.00 0.00 H new ATOM 0 HB ILE A 32 4.229 -1.085 -5.577 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.272 -0.463 -5.697 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.066 -1.991 -6.018 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.661 0.304 -3.630 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.670 1.180 -4.806 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.923 1.510 -4.710 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.041 -1.992 -3.766 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.812 -2.118 -3.643 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.005 -0.566 -3.318 1.00 0.00 H new ATOM 423 N VAL A 33 5.691 0.019 -7.968 1.00 0.00 N ATOM 424 CA VAL A 33 7.007 0.484 -8.370 1.00 0.00 C ATOM 425 C VAL A 33 6.889 1.265 -9.681 1.00 0.00 C ATOM 426 O VAL A 33 7.346 2.403 -9.773 1.00 0.00 O ATOM 427 CB VAL A 33 7.974 -0.698 -8.464 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.273 -0.290 -9.162 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.256 -1.287 -7.081 1.00 0.00 C ATOM 0 H VAL A 33 5.530 -0.979 -8.107 1.00 0.00 H new ATOM 0 HA VAL A 33 7.416 1.163 -7.622 1.00 0.00 H new ATOM 0 HB VAL A 33 7.499 -1.472 -9.067 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.942 -1.149 -9.216 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.050 0.060 -10.170 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.753 0.510 -8.598 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.946 -2.125 -7.176 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.700 -0.522 -6.444 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.323 -1.634 -6.636 1.00 0.00 H new ATOM 439 N ALA A 34 6.272 0.622 -10.662 1.00 0.00 N ATOM 440 CA ALA A 34 6.088 1.242 -11.963 1.00 0.00 C ATOM 441 C ALA A 34 5.454 2.623 -11.780 1.00 0.00 C ATOM 442 O ALA A 34 5.677 3.524 -12.587 1.00 0.00 O ATOM 443 CB ALA A 34 5.243 0.326 -12.850 1.00 0.00 C ATOM 0 H ALA A 34 5.893 -0.322 -10.582 1.00 0.00 H new ATOM 0 HA ALA A 34 7.048 1.383 -12.460 1.00 0.00 H new ATOM 0 HB1 ALA A 34 5.105 0.791 -13.826 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.750 -0.631 -12.972 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.271 0.164 -12.384 1.00 0.00 H new ATOM 449 N GLN A 35 4.678 2.745 -10.713 1.00 0.00 N ATOM 450 CA GLN A 35 4.010 4.001 -10.414 1.00 0.00 C ATOM 451 C GLN A 35 5.000 4.996 -9.804 1.00 0.00 C ATOM 452 O GLN A 35 5.035 6.161 -10.196 1.00 0.00 O ATOM 453 CB GLN A 35 2.814 3.779 -9.487 1.00 0.00 C ATOM 454 CG GLN A 35 1.589 3.310 -10.275 1.00 0.00 C ATOM 455 CD GLN A 35 0.403 3.054 -9.343 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.401 3.928 -9.064 1.00 0.00 O ATOM 457 NE2 GLN A 35 0.339 1.809 -8.878 1.00 0.00 N ATOM 0 H GLN A 35 4.497 1.996 -10.045 1.00 0.00 H new ATOM 0 HA GLN A 35 3.631 4.420 -11.346 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.069 3.038 -8.729 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.580 4.705 -8.961 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.318 4.063 -11.015 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.831 2.398 -10.821 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.045 1.126 -9.151 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.416 1.538 -8.248 1.00 0.00 H new ATOM 466 N LEU A 36 5.779 4.499 -8.854 1.00 0.00 N ATOM 467 CA LEU A 36 6.766 5.330 -8.186 1.00 0.00 C ATOM 468 C LEU A 36 7.871 5.699 -9.178 1.00 0.00 C ATOM 469 O LEU A 36 8.285 6.855 -9.250 1.00 0.00 O ATOM 470 CB LEU A 36 7.281 4.639 -6.922 1.00 0.00 C ATOM 471 CG LEU A 36 6.247 4.401 -5.819 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.623 3.188 -4.966 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.050 5.660 -4.972 1.00 0.00 C ATOM 0 H LEU A 36 5.747 3.532 -8.531 1.00 0.00 H new ATOM 0 HA LEU A 36 6.314 6.263 -7.850 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.708 3.677 -7.206 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.092 5.238 -6.509 1.00 0.00 H new ATOM 0 HG LEU A 36 5.290 4.177 -6.290 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.872 3.042 -4.190 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.671 2.300 -5.597 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.595 3.356 -4.502 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.310 5.464 -4.196 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.997 5.939 -4.509 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.702 6.475 -5.607 1.00 0.00 H new ATOM 485 N VAL A 37 8.318 4.694 -9.918 1.00 0.00 N ATOM 486 CA VAL A 37 9.367 4.899 -10.902 1.00 0.00 C ATOM 487 C VAL A 37 8.913 5.952 -11.914 1.00 0.00 C ATOM 488 O VAL A 37 9.732 6.520 -12.635 1.00 0.00 O ATOM 489 CB VAL A 37 9.740 3.566 -11.554 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.814 3.761 -12.626 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.193 2.550 -10.503 1.00 0.00 C ATOM 0 H VAL A 37 7.973 3.736 -9.856 1.00 0.00 H new ATOM 0 HA VAL A 37 10.271 5.276 -10.423 1.00 0.00 H new ATOM 0 HB VAL A 37 8.849 3.170 -12.041 1.00 0.00 H new ATOM 0 HG11 VAL A 37 11.061 2.798 -13.073 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.440 4.434 -13.397 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.707 4.190 -12.172 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.452 1.611 -10.992 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.065 2.937 -9.975 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.385 2.377 -9.792 1.00 0.00 H new ATOM 501 N SER A 38 7.608 6.183 -11.935 1.00 0.00 N ATOM 502 CA SER A 38 7.035 7.158 -12.847 1.00 0.00 C ATOM 503 C SER A 38 7.002 8.537 -12.185 1.00 0.00 C ATOM 504 O SER A 38 7.300 9.544 -12.825 1.00 0.00 O ATOM 505 CB SER A 38 5.628 6.744 -13.283 1.00 0.00 C ATOM 506 OG SER A 38 5.446 6.869 -14.690 1.00 0.00 O ATOM 0 H SER A 38 6.931 5.711 -11.335 1.00 0.00 H new ATOM 0 HA SER A 38 7.663 7.204 -13.737 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.445 5.712 -12.984 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.892 7.360 -12.766 1.00 0.00 H new ATOM 0 HG SER A 38 4.536 6.594 -14.928 1.00 0.00 H new ATOM 512 N MET A 39 6.637 8.538 -10.911 1.00 0.00 N ATOM 513 CA MET A 39 6.561 9.776 -10.155 1.00 0.00 C ATOM 514 C MET A 39 7.905 10.508 -10.166 1.00 0.00 C ATOM 515 O MET A 39 7.977 11.686 -9.819 1.00 0.00 O ATOM 516 CB MET A 39 6.157 9.470 -8.712 1.00 0.00 C ATOM 517 CG MET A 39 4.635 9.476 -8.555 1.00 0.00 C ATOM 518 SD MET A 39 4.195 9.158 -6.855 1.00 0.00 S ATOM 519 CE MET A 39 3.839 7.411 -6.948 1.00 0.00 C ATOM 0 H MET A 39 6.391 7.700 -10.383 1.00 0.00 H new ATOM 0 HA MET A 39 5.814 10.419 -10.621 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.552 8.498 -8.418 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.598 10.209 -8.043 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.233 10.439 -8.869 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.192 8.719 -9.202 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.947 6.965 -5.959 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.818 7.266 -7.302 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.534 6.934 -7.639 1.00 0.00 H new ATOM 529 N GLY A 40 8.936 9.779 -10.567 1.00 0.00 N ATOM 530 CA GLY A 40 10.273 10.344 -10.627 1.00 0.00 C ATOM 531 C GLY A 40 11.143 9.818 -9.483 1.00 0.00 C ATOM 532 O GLY A 40 12.026 10.522 -8.995 1.00 0.00 O ATOM 0 H GLY A 40 8.872 8.802 -10.853 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.734 10.096 -11.583 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.215 11.431 -10.574 1.00 0.00 H new ATOM 536 N PHE A 41 10.861 8.585 -9.088 1.00 0.00 N ATOM 537 CA PHE A 41 11.607 7.957 -8.010 1.00 0.00 C ATOM 538 C PHE A 41 12.622 6.952 -8.559 1.00 0.00 C ATOM 539 O PHE A 41 12.785 6.829 -9.772 1.00 0.00 O ATOM 540 CB PHE A 41 10.592 7.214 -7.138 1.00 0.00 C ATOM 541 CG PHE A 41 9.772 8.126 -6.224 1.00 0.00 C ATOM 542 CD1 PHE A 41 9.083 9.175 -6.750 1.00 0.00 C ATOM 543 CD2 PHE A 41 9.731 7.888 -4.886 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.322 10.021 -5.901 1.00 0.00 C ATOM 545 CE2 PHE A 41 8.970 8.734 -4.037 1.00 0.00 C ATOM 546 CZ PHE A 41 8.281 9.783 -4.562 1.00 0.00 C ATOM 0 H PHE A 41 10.127 8.005 -9.494 1.00 0.00 H new ATOM 0 HA PHE A 41 12.153 8.713 -7.445 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.912 6.657 -7.783 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.120 6.483 -6.526 1.00 0.00 H new ATOM 0 HD1 PHE A 41 9.115 9.364 -7.813 1.00 0.00 H new ATOM 0 HD2 PHE A 41 10.278 7.055 -4.469 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.775 10.854 -6.318 1.00 0.00 H new ATOM 0 HE2 PHE A 41 8.938 8.545 -2.974 1.00 0.00 H new ATOM 0 HZ PHE A 41 7.702 10.426 -3.916 1.00 0.00 H new ATOM 556 N SER A 42 13.277 6.259 -7.639 1.00 0.00 N ATOM 557 CA SER A 42 14.272 5.269 -8.016 1.00 0.00 C ATOM 558 C SER A 42 13.689 3.862 -7.876 1.00 0.00 C ATOM 559 O SER A 42 13.334 3.439 -6.777 1.00 0.00 O ATOM 560 CB SER A 42 15.536 5.407 -7.165 1.00 0.00 C ATOM 561 OG SER A 42 15.697 6.729 -6.658 1.00 0.00 O ATOM 0 H SER A 42 13.138 6.363 -6.634 1.00 0.00 H new ATOM 0 HA SER A 42 14.547 5.439 -9.057 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.492 4.703 -6.334 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.407 5.140 -7.764 1.00 0.00 H new ATOM 0 HG SER A 42 15.439 6.751 -5.713 1.00 0.00 H new ATOM 567 N GLN A 43 13.607 3.174 -9.006 1.00 0.00 N ATOM 568 CA GLN A 43 13.073 1.823 -9.023 1.00 0.00 C ATOM 569 C GLN A 43 13.521 1.059 -7.776 1.00 0.00 C ATOM 570 O GLN A 43 12.691 0.628 -6.976 1.00 0.00 O ATOM 571 CB GLN A 43 13.489 1.085 -10.297 1.00 0.00 C ATOM 572 CG GLN A 43 12.907 -0.329 -10.326 1.00 0.00 C ATOM 573 CD GLN A 43 13.560 -1.168 -11.426 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.763 -1.146 -11.628 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.702 -1.907 -12.125 1.00 0.00 N ATOM 0 H GLN A 43 13.902 3.527 -9.916 1.00 0.00 H new ATOM 0 HA GLN A 43 11.985 1.884 -9.016 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.148 1.640 -11.171 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.576 1.036 -10.354 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.059 -0.809 -9.359 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.831 -0.280 -10.492 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.707 -1.879 -11.904 1.00 0.00 H new ATOM 0 HE22 GLN A 43 13.040 -2.502 -12.882 1.00 0.00 H new ATOM 584 N LEU A 44 14.832 0.916 -7.648 1.00 0.00 N ATOM 585 CA LEU A 44 15.400 0.211 -6.511 1.00 0.00 C ATOM 586 C LEU A 44 14.631 0.592 -5.244 1.00 0.00 C ATOM 587 O LEU A 44 14.117 -0.276 -4.541 1.00 0.00 O ATOM 588 CB LEU A 44 16.905 0.470 -6.418 1.00 0.00 C ATOM 589 CG LEU A 44 17.548 0.206 -5.055 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.751 -1.293 -4.826 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.853 0.991 -4.903 1.00 0.00 C ATOM 0 H LEU A 44 15.517 1.276 -8.312 1.00 0.00 H new ATOM 0 HA LEU A 44 15.292 -0.866 -6.638 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.407 -0.150 -7.161 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.092 1.508 -6.691 1.00 0.00 H new ATOM 0 HG LEU A 44 16.867 0.561 -4.281 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.209 -1.453 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.787 -1.800 -4.862 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.401 -1.695 -5.603 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.289 0.785 -3.926 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.552 0.690 -5.683 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.648 2.058 -4.992 1.00 0.00 H new ATOM 603 N HIS A 45 14.576 1.892 -4.992 1.00 0.00 N ATOM 604 CA HIS A 45 13.879 2.398 -3.822 1.00 0.00 C ATOM 605 C HIS A 45 12.389 2.064 -3.928 1.00 0.00 C ATOM 606 O HIS A 45 11.807 1.507 -3.000 1.00 0.00 O ATOM 607 CB HIS A 45 14.140 3.894 -3.639 1.00 0.00 C ATOM 608 CG HIS A 45 15.569 4.305 -3.899 1.00 0.00 C ATOM 609 ND1 HIS A 45 15.931 5.602 -4.218 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.723 3.577 -3.884 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.244 5.641 -4.385 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.733 4.385 -4.178 1.00 0.00 N ATOM 0 H HIS A 45 15.003 2.610 -5.578 1.00 0.00 H new ATOM 0 HA HIS A 45 14.262 1.910 -2.926 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.485 4.451 -4.309 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.871 4.177 -2.622 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.801 2.521 -3.669 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.826 6.514 -4.640 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.714 4.112 -4.239 1.00 0.00 H new ATOM 620 N CYS A 46 11.816 2.420 -5.068 1.00 0.00 N ATOM 621 CA CYS A 46 10.406 2.165 -5.308 1.00 0.00 C ATOM 622 C CYS A 46 10.096 0.731 -4.876 1.00 0.00 C ATOM 623 O CYS A 46 9.028 0.460 -4.330 1.00 0.00 O ATOM 624 CB CYS A 46 10.026 2.416 -6.769 1.00 0.00 C ATOM 625 SG CYS A 46 10.323 4.169 -7.201 1.00 0.00 S ATOM 0 H CYS A 46 12.303 2.883 -5.836 1.00 0.00 H new ATOM 0 HA CYS A 46 9.804 2.858 -4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.611 1.768 -7.422 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.977 2.166 -6.929 1.00 0.00 H new ATOM 0 HG CYS A 46 11.069 4.234 -8.264 1.00 0.00 H new ATOM 631 N GLN A 47 11.051 -0.151 -5.137 1.00 0.00 N ATOM 632 CA GLN A 47 10.893 -1.551 -4.781 1.00 0.00 C ATOM 633 C GLN A 47 10.912 -1.718 -3.261 1.00 0.00 C ATOM 634 O GLN A 47 9.942 -2.197 -2.673 1.00 0.00 O ATOM 635 CB GLN A 47 11.976 -2.408 -5.440 1.00 0.00 C ATOM 636 CG GLN A 47 11.812 -2.425 -6.961 1.00 0.00 C ATOM 637 CD GLN A 47 12.636 -3.552 -7.589 1.00 0.00 C ATOM 638 OE1 GLN A 47 12.123 -4.588 -7.978 1.00 0.00 O ATOM 639 NE2 GLN A 47 13.938 -3.291 -7.666 1.00 0.00 N ATOM 0 H GLN A 47 11.936 0.077 -5.590 1.00 0.00 H new ATOM 0 HA GLN A 47 9.927 -1.894 -5.152 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.961 -2.018 -5.181 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.924 -3.426 -5.054 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.760 -2.554 -7.215 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.125 -1.467 -7.375 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.301 -2.403 -7.321 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.573 -3.979 -8.070 1.00 0.00 H new ATOM 648 N LYS A 48 12.025 -1.314 -2.666 1.00 0.00 N ATOM 649 CA LYS A 48 12.182 -1.413 -1.225 1.00 0.00 C ATOM 650 C LYS A 48 10.945 -0.828 -0.540 1.00 0.00 C ATOM 651 O LYS A 48 10.257 -1.523 0.206 1.00 0.00 O ATOM 652 CB LYS A 48 13.494 -0.763 -0.783 1.00 0.00 C ATOM 653 CG LYS A 48 14.694 -1.627 -1.178 1.00 0.00 C ATOM 654 CD LYS A 48 16.010 -0.929 -0.830 1.00 0.00 C ATOM 655 CE LYS A 48 17.174 -1.922 -0.832 1.00 0.00 C ATOM 656 NZ LYS A 48 18.026 -1.725 0.362 1.00 0.00 N ATOM 0 H LYS A 48 12.827 -0.917 -3.156 1.00 0.00 H new ATOM 0 HA LYS A 48 12.252 -2.457 -0.921 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.586 0.224 -1.237 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.486 -0.617 0.297 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.640 -2.587 -0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.660 -1.835 -2.247 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.205 -0.133 -1.549 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.929 -0.460 0.151 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.790 -2.942 -0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.769 -1.792 -1.736 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.336 -2.650 0.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.859 -1.157 0.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.483 -1.230 1.098 1.00 0.00 H new ATOM 670 N ALA A 49 10.700 0.444 -0.818 1.00 0.00 N ATOM 671 CA ALA A 49 9.558 1.131 -0.239 1.00 0.00 C ATOM 672 C ALA A 49 8.362 0.177 -0.199 1.00 0.00 C ATOM 673 O ALA A 49 7.971 -0.290 0.870 1.00 0.00 O ATOM 674 CB ALA A 49 9.265 2.401 -1.040 1.00 0.00 C ATOM 0 H ALA A 49 11.273 1.017 -1.437 1.00 0.00 H new ATOM 0 HA ALA A 49 9.772 1.435 0.786 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.408 2.916 -0.605 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.135 3.057 -1.013 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.043 2.136 -2.074 1.00 0.00 H new ATOM 680 N ALA A 50 7.813 -0.083 -1.376 1.00 0.00 N ATOM 681 CA ALA A 50 6.670 -0.972 -1.489 1.00 0.00 C ATOM 682 C ALA A 50 6.879 -2.183 -0.578 1.00 0.00 C ATOM 683 O ALA A 50 6.078 -2.432 0.322 1.00 0.00 O ATOM 684 CB ALA A 50 6.475 -1.371 -2.953 1.00 0.00 C ATOM 0 H ALA A 50 8.139 0.307 -2.260 1.00 0.00 H new ATOM 0 HA ALA A 50 5.759 -0.468 -1.165 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.617 -2.038 -3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.301 -0.478 -3.553 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.368 -1.881 -3.313 1.00 0.00 H new ATOM 690 N ILE A 51 7.959 -2.903 -0.843 1.00 0.00 N ATOM 691 CA ILE A 51 8.283 -4.082 -0.058 1.00 0.00 C ATOM 692 C ILE A 51 8.168 -3.746 1.431 1.00 0.00 C ATOM 693 O ILE A 51 7.439 -4.410 2.166 1.00 0.00 O ATOM 694 CB ILE A 51 9.652 -4.633 -0.459 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.631 -5.163 -1.895 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.130 -5.693 0.535 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.991 -5.743 -2.286 1.00 0.00 C ATOM 0 H ILE A 51 8.621 -2.693 -1.590 1.00 0.00 H new ATOM 0 HA ILE A 51 7.571 -4.882 -0.261 1.00 0.00 H new ATOM 0 HB ILE A 51 10.371 -3.815 -0.428 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.863 -5.931 -1.992 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.365 -4.358 -2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.106 -6.068 0.226 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.209 -5.251 1.528 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.416 -6.516 0.560 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.948 -6.112 -3.311 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.753 -4.967 -2.212 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.243 -6.564 -1.615 1.00 0.00 H new ATOM 709 N ASN A 52 8.898 -2.715 1.830 1.00 0.00 N ATOM 710 CA ASN A 52 8.887 -2.283 3.217 1.00 0.00 C ATOM 711 C ASN A 52 7.439 -2.135 3.689 1.00 0.00 C ATOM 712 O ASN A 52 7.151 -2.284 4.876 1.00 0.00 O ATOM 713 CB ASN A 52 9.577 -0.927 3.377 1.00 0.00 C ATOM 714 CG ASN A 52 11.042 -1.102 3.784 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.400 -1.046 4.949 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.866 -1.315 2.762 1.00 0.00 N ATOM 0 H ASN A 52 9.501 -2.166 1.217 1.00 0.00 H new ATOM 0 HA ASN A 52 9.418 -3.030 3.807 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.520 -0.373 2.440 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.055 -0.336 4.129 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.864 -1.443 2.930 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.500 -1.350 1.811 1.00 0.00 H new ATOM 723 N THR A 53 6.567 -1.843 2.736 1.00 0.00 N ATOM 724 CA THR A 53 5.156 -1.673 3.040 1.00 0.00 C ATOM 725 C THR A 53 4.334 -2.796 2.404 1.00 0.00 C ATOM 726 O THR A 53 3.149 -2.623 2.127 1.00 0.00 O ATOM 727 CB THR A 53 4.737 -0.276 2.575 1.00 0.00 C ATOM 728 OG1 THR A 53 5.445 -0.090 1.353 1.00 0.00 O ATOM 729 CG2 THR A 53 5.272 0.829 3.488 1.00 0.00 C ATOM 0 H THR A 53 6.810 -1.720 1.753 1.00 0.00 H new ATOM 0 HA THR A 53 4.971 -1.744 4.112 1.00 0.00 H new ATOM 0 HB THR A 53 3.649 -0.218 2.534 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.348 -0.889 0.794 1.00 0.00 H new ATOM 0 HG21 THR A 53 4.946 1.800 3.114 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.890 0.683 4.498 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.361 0.793 3.503 1.00 0.00 H new ATOM 737 N SER A 54 4.998 -3.923 2.190 1.00 0.00 N ATOM 738 CA SER A 54 4.344 -5.075 1.592 1.00 0.00 C ATOM 739 C SER A 54 3.495 -4.633 0.398 1.00 0.00 C ATOM 740 O SER A 54 2.506 -5.281 0.062 1.00 0.00 O ATOM 741 CB SER A 54 3.477 -5.810 2.617 1.00 0.00 C ATOM 742 OG SER A 54 3.907 -7.154 2.813 1.00 0.00 O ATOM 0 H SER A 54 5.982 -4.063 2.420 1.00 0.00 H new ATOM 0 HA SER A 54 5.114 -5.765 1.247 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.508 -5.277 3.567 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.439 -5.806 2.284 1.00 0.00 H new ATOM 0 HG SER A 54 3.330 -7.589 3.475 1.00 0.00 H new ATOM 748 N ASN A 55 3.914 -3.533 -0.210 1.00 0.00 N ATOM 749 CA ASN A 55 3.205 -2.997 -1.359 1.00 0.00 C ATOM 750 C ASN A 55 1.736 -2.777 -0.990 1.00 0.00 C ATOM 751 O ASN A 55 0.848 -2.982 -1.815 1.00 0.00 O ATOM 752 CB ASN A 55 3.255 -3.969 -2.539 1.00 0.00 C ATOM 753 CG ASN A 55 4.240 -5.108 -2.271 1.00 0.00 C ATOM 754 OD1 ASN A 55 5.486 -4.702 -2.040 1.00 0.00 O flip ATOM 755 ND2 ASN A 55 3.893 -6.277 -2.273 1.00 0.00 N flip ATOM 0 H ASN A 55 4.736 -2.998 0.072 1.00 0.00 H new ATOM 0 HA ASN A 55 3.683 -2.060 -1.643 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.261 -4.378 -2.720 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.549 -3.435 -3.442 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.920 -6.520 -2.458 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.576 -7.012 -2.090 1.00 0.00 H new ATOM 762 N ALA A 56 1.527 -2.364 0.252 1.00 0.00 N ATOM 763 CA ALA A 56 0.182 -2.114 0.740 1.00 0.00 C ATOM 764 C ALA A 56 -0.521 -1.127 -0.194 1.00 0.00 C ATOM 765 O ALA A 56 -1.709 -1.273 -0.477 1.00 0.00 O ATOM 766 CB ALA A 56 0.248 -1.606 2.182 1.00 0.00 C ATOM 0 H ALA A 56 2.267 -2.196 0.934 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.401 -3.035 0.745 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.761 -1.418 2.548 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.728 -2.356 2.810 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.824 -0.681 2.216 1.00 0.00 H new ATOM 772 N GLY A 57 0.244 -0.144 -0.648 1.00 0.00 N ATOM 773 CA GLY A 57 -0.291 0.866 -1.544 1.00 0.00 C ATOM 774 C GLY A 57 0.799 1.852 -1.971 1.00 0.00 C ATOM 775 O GLY A 57 1.723 2.130 -1.209 1.00 0.00 O ATOM 0 H GLY A 57 1.229 -0.026 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.718 0.387 -2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.100 1.404 -1.050 1.00 0.00 H new ATOM 779 N VAL A 58 0.655 2.352 -3.190 1.00 0.00 N ATOM 780 CA VAL A 58 1.616 3.301 -3.728 1.00 0.00 C ATOM 781 C VAL A 58 1.940 4.350 -2.663 1.00 0.00 C ATOM 782 O VAL A 58 3.108 4.611 -2.379 1.00 0.00 O ATOM 783 CB VAL A 58 1.079 3.910 -5.024 1.00 0.00 C ATOM 784 CG1 VAL A 58 2.057 4.941 -5.591 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.771 2.822 -6.055 1.00 0.00 C ATOM 0 H VAL A 58 -0.112 2.118 -3.820 1.00 0.00 H new ATOM 0 HA VAL A 58 2.549 2.798 -3.983 1.00 0.00 H new ATOM 0 HB VAL A 58 0.147 4.424 -4.791 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.651 5.359 -6.512 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.205 5.740 -4.864 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.012 4.460 -5.801 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.391 3.282 -6.967 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.681 2.267 -6.281 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.021 2.141 -5.652 1.00 0.00 H new ATOM 795 N GLU A 59 0.886 4.925 -2.103 1.00 0.00 N ATOM 796 CA GLU A 59 1.044 5.940 -1.076 1.00 0.00 C ATOM 797 C GLU A 59 1.937 5.420 0.052 1.00 0.00 C ATOM 798 O GLU A 59 2.805 6.140 0.544 1.00 0.00 O ATOM 799 CB GLU A 59 -0.315 6.390 -0.536 1.00 0.00 C ATOM 800 CG GLU A 59 -0.715 5.572 0.694 1.00 0.00 C ATOM 801 CD GLU A 59 -2.127 5.933 1.157 1.00 0.00 C ATOM 802 OE1 GLU A 59 -3.027 5.929 0.289 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.275 6.204 2.368 1.00 0.00 O ATOM 0 H GLU A 59 -0.081 4.707 -2.341 1.00 0.00 H new ATOM 0 HA GLU A 59 1.526 6.809 -1.523 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.275 7.448 -0.276 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.073 6.281 -1.312 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.666 4.509 0.460 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -0.006 5.753 1.502 1.00 0.00 H new ATOM 810 N GLU A 60 1.695 4.173 0.428 1.00 0.00 N ATOM 811 CA GLU A 60 2.467 3.548 1.489 1.00 0.00 C ATOM 812 C GLU A 60 3.935 3.429 1.077 1.00 0.00 C ATOM 813 O GLU A 60 4.827 3.838 1.820 1.00 0.00 O ATOM 814 CB GLU A 60 1.888 2.180 1.855 1.00 0.00 C ATOM 815 CG GLU A 60 0.979 2.279 3.082 1.00 0.00 C ATOM 816 CD GLU A 60 1.428 1.310 4.177 1.00 0.00 C ATOM 817 OE1 GLU A 60 1.766 0.162 3.816 1.00 0.00 O ATOM 818 OE2 GLU A 60 1.424 1.739 5.352 1.00 0.00 O ATOM 0 H GLU A 60 0.975 3.578 0.017 1.00 0.00 H new ATOM 0 HA GLU A 60 2.408 4.180 2.375 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.324 1.783 1.011 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.699 1.480 2.054 1.00 0.00 H new ATOM 0 HG2 GLU A 60 0.991 3.299 3.467 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.049 2.059 2.796 1.00 0.00 H new ATOM 825 N ALA A 61 4.142 2.867 -0.104 1.00 0.00 N ATOM 826 CA ALA A 61 5.488 2.689 -0.624 1.00 0.00 C ATOM 827 C ALA A 61 6.230 4.026 -0.573 1.00 0.00 C ATOM 828 O ALA A 61 7.292 4.128 0.039 1.00 0.00 O ATOM 829 CB ALA A 61 5.417 2.115 -2.040 1.00 0.00 C ATOM 0 H ALA A 61 3.400 2.528 -0.717 1.00 0.00 H new ATOM 0 HA ALA A 61 6.045 1.979 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.426 1.982 -2.430 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.907 1.152 -2.017 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.867 2.802 -2.684 1.00 0.00 H new ATOM 835 N MET A 62 5.641 5.019 -1.224 1.00 0.00 N ATOM 836 CA MET A 62 6.233 6.345 -1.261 1.00 0.00 C ATOM 837 C MET A 62 6.499 6.866 0.153 1.00 0.00 C ATOM 838 O MET A 62 7.616 7.274 0.468 1.00 0.00 O ATOM 839 CB MET A 62 5.291 7.305 -1.990 1.00 0.00 C ATOM 840 CG MET A 62 6.077 8.306 -2.838 1.00 0.00 C ATOM 841 SD MET A 62 5.024 9.668 -3.310 1.00 0.00 S ATOM 842 CE MET A 62 5.400 10.820 -2.000 1.00 0.00 C ATOM 0 H MET A 62 4.760 4.931 -1.730 1.00 0.00 H new ATOM 0 HA MET A 62 7.184 6.283 -1.790 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.611 6.739 -2.626 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.678 7.840 -1.264 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.934 8.677 -2.276 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.468 7.813 -3.728 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.481 11.296 -1.659 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.863 10.288 -1.169 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.086 11.581 -2.371 1.00 0.00 H new ATOM 852 N ASN A 63 5.454 6.836 0.967 1.00 0.00 N ATOM 853 CA ASN A 63 5.560 7.300 2.340 1.00 0.00 C ATOM 854 C ASN A 63 6.863 6.780 2.950 1.00 0.00 C ATOM 855 O ASN A 63 7.598 7.532 3.588 1.00 0.00 O ATOM 856 CB ASN A 63 4.399 6.779 3.189 1.00 0.00 C ATOM 857 CG ASN A 63 3.604 7.935 3.799 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.125 9.003 4.077 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.316 7.664 3.990 1.00 0.00 N ATOM 0 H ASN A 63 4.529 6.497 0.702 1.00 0.00 H new ATOM 0 HA ASN A 63 5.538 8.390 2.330 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.741 6.165 2.574 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.783 6.138 3.983 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.700 8.371 4.391 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.944 6.749 3.735 1.00 0.00 H new ATOM 866 N TRP A 64 7.111 5.497 2.731 1.00 0.00 N ATOM 867 CA TRP A 64 8.312 4.867 3.251 1.00 0.00 C ATOM 868 C TRP A 64 9.521 5.581 2.643 1.00 0.00 C ATOM 869 O TRP A 64 10.480 5.895 3.347 1.00 0.00 O ATOM 870 CB TRP A 64 8.306 3.362 2.976 1.00 0.00 C ATOM 871 CG TRP A 64 9.536 2.626 3.512 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.656 1.949 4.662 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.822 2.520 2.867 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.921 1.417 4.805 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.653 1.775 3.679 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.270 3.036 1.638 1.00 0.00 C ATOM 877 CZ2 TRP A 64 12.981 1.479 3.351 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.600 2.731 1.325 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.449 1.983 2.132 1.00 0.00 C ATOM 0 H TRP A 64 6.500 4.876 2.200 1.00 0.00 H new ATOM 0 HA TRP A 64 8.359 4.964 4.336 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.412 2.925 3.421 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.239 3.200 1.900 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.863 1.834 5.386 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.257 0.863 5.592 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.638 3.621 0.987 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.611 0.893 4.004 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 12.994 3.103 0.391 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.465 1.792 1.820 1.00 0.00 H new ATOM 890 N LEU A 65 9.437 5.816 1.342 1.00 0.00 N ATOM 891 CA LEU A 65 10.512 6.487 0.631 1.00 0.00 C ATOM 892 C LEU A 65 10.750 7.863 1.256 1.00 0.00 C ATOM 893 O LEU A 65 11.893 8.266 1.462 1.00 0.00 O ATOM 894 CB LEU A 65 10.214 6.535 -0.868 1.00 0.00 C ATOM 895 CG LEU A 65 10.495 5.250 -1.650 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.268 4.818 -2.454 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.734 5.406 -2.534 1.00 0.00 C ATOM 0 H LEU A 65 8.641 5.554 0.761 1.00 0.00 H new ATOM 0 HA LEU A 65 11.442 5.927 0.729 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.164 6.795 -1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.801 7.341 -1.309 1.00 0.00 H new ATOM 0 HG LEU A 65 10.708 4.455 -0.935 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.495 3.902 -3.000 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.433 4.639 -1.776 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.000 5.604 -3.159 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.911 4.479 -3.079 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.575 6.219 -3.243 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.599 5.632 -1.911 1.00 0.00 H new ATOM 909 N LEU A 66 9.651 8.546 1.540 1.00 0.00 N ATOM 910 CA LEU A 66 9.725 9.869 2.137 1.00 0.00 C ATOM 911 C LEU A 66 10.391 9.767 3.511 1.00 0.00 C ATOM 912 O LEU A 66 10.780 10.779 4.093 1.00 0.00 O ATOM 913 CB LEU A 66 8.341 10.520 2.172 1.00 0.00 C ATOM 914 CG LEU A 66 7.550 10.486 0.862 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.179 11.142 1.032 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.351 11.117 -0.278 1.00 0.00 C ATOM 0 H LEU A 66 8.704 8.208 1.368 1.00 0.00 H new ATOM 0 HA LEU A 66 10.346 10.527 1.529 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.749 10.028 2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.458 11.560 2.476 1.00 0.00 H new ATOM 0 HG LEU A 66 7.376 9.444 0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.638 11.104 0.087 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.613 10.609 1.796 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.308 12.181 1.335 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.766 11.080 -1.197 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.577 12.155 -0.033 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.281 10.566 -0.417 1.00 0.00 H new ATOM 928 N SER A 67 10.503 8.537 3.989 1.00 0.00 N ATOM 929 CA SER A 67 11.116 8.289 5.283 1.00 0.00 C ATOM 930 C SER A 67 12.434 7.534 5.102 1.00 0.00 C ATOM 931 O SER A 67 13.235 7.445 6.031 1.00 0.00 O ATOM 932 CB SER A 67 10.174 7.503 6.197 1.00 0.00 C ATOM 933 OG SER A 67 9.543 8.341 7.161 1.00 0.00 O ATOM 0 H SER A 67 10.179 7.700 3.503 1.00 0.00 H new ATOM 0 HA SER A 67 11.318 9.250 5.756 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.413 7.008 5.594 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.734 6.720 6.708 1.00 0.00 H new ATOM 0 HG SER A 67 8.949 7.802 7.724 1.00 0.00 H new ATOM 939 N HIS A 68 12.617 7.008 3.900 1.00 0.00 N ATOM 940 CA HIS A 68 13.825 6.263 3.586 1.00 0.00 C ATOM 941 C HIS A 68 14.461 6.829 2.315 1.00 0.00 C ATOM 942 O HIS A 68 15.075 6.094 1.543 1.00 0.00 O ATOM 943 CB HIS A 68 13.527 4.765 3.483 1.00 0.00 C ATOM 944 CG HIS A 68 13.323 4.087 4.817 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.070 2.995 5.224 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.452 4.357 5.830 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.656 2.632 6.429 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.653 3.477 6.803 1.00 0.00 N ATOM 0 H HIS A 68 11.950 7.083 3.132 1.00 0.00 H new ATOM 0 HA HIS A 68 14.548 6.377 4.394 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.634 4.624 2.875 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.349 4.276 2.960 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.813 2.546 4.688 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.722 5.153 5.839 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.045 1.811 7.013 1.00 0.00 H new ATOM 956 N MET A 69 14.294 8.131 2.138 1.00 0.00 N ATOM 957 CA MET A 69 14.845 8.805 0.974 1.00 0.00 C ATOM 958 C MET A 69 16.310 9.182 1.202 1.00 0.00 C ATOM 959 O MET A 69 17.142 9.017 0.311 1.00 0.00 O ATOM 960 CB MET A 69 14.032 10.068 0.683 1.00 0.00 C ATOM 961 CG MET A 69 13.185 9.896 -0.579 1.00 0.00 C ATOM 962 SD MET A 69 14.129 10.371 -2.017 1.00 0.00 S ATOM 963 CE MET A 69 13.304 9.398 -3.266 1.00 0.00 C ATOM 0 H MET A 69 13.785 8.738 2.781 1.00 0.00 H new ATOM 0 HA MET A 69 14.792 8.125 0.124 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.385 10.292 1.531 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.704 10.917 0.561 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.862 8.859 -0.672 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.284 10.505 -0.508 1.00 0.00 H new ATOM 0 HE1 MET A 69 13.772 9.577 -4.234 1.00 0.00 H new ATOM 0 HE2 MET A 69 13.383 8.340 -3.014 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.253 9.682 -3.313 1.00 0.00 H new ATOM 973 N ASP A 70 16.581 9.681 2.399 1.00 0.00 N ATOM 974 CA ASP A 70 17.931 10.083 2.754 1.00 0.00 C ATOM 975 C ASP A 70 18.543 9.032 3.682 1.00 0.00 C ATOM 976 O ASP A 70 19.130 9.371 4.709 1.00 0.00 O ATOM 977 CB ASP A 70 17.931 11.423 3.493 1.00 0.00 C ATOM 978 CG ASP A 70 19.147 12.310 3.222 1.00 0.00 C ATOM 979 OD1 ASP A 70 20.274 11.794 3.383 1.00 0.00 O ATOM 980 OD2 ASP A 70 18.922 13.485 2.860 1.00 0.00 O ATOM 0 H ASP A 70 15.888 9.816 3.135 1.00 0.00 H new ATOM 0 HA ASP A 70 18.507 10.179 1.834 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.031 11.973 3.218 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.872 11.230 4.564 1.00 0.00 H new ATOM 985 N ASP A 71 18.386 7.776 3.288 1.00 0.00 N ATOM 986 CA ASP A 71 18.917 6.674 4.071 1.00 0.00 C ATOM 987 C ASP A 71 20.014 5.968 3.273 1.00 0.00 C ATOM 988 O ASP A 71 20.029 6.027 2.044 1.00 0.00 O ATOM 989 CB ASP A 71 17.826 5.648 4.386 1.00 0.00 C ATOM 990 CG ASP A 71 17.215 5.762 5.784 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.947 6.219 6.688 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.029 5.389 5.917 1.00 0.00 O ATOM 0 H ASP A 71 17.898 7.498 2.436 1.00 0.00 H new ATOM 0 HA ASP A 71 19.310 7.081 5.003 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.030 5.749 3.649 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.244 4.648 4.269 1.00 0.00 H new ATOM 997 N PRO A 72 20.930 5.298 4.023 1.00 0.00 N ATOM 998 CA PRO A 72 22.029 4.582 3.398 1.00 0.00 C ATOM 999 C PRO A 72 21.543 3.277 2.764 1.00 0.00 C ATOM 1000 O PRO A 72 22.078 2.839 1.747 1.00 0.00 O ATOM 1001 CB PRO A 72 23.039 4.361 4.512 1.00 0.00 C ATOM 1002 CG PRO A 72 22.273 4.547 5.812 1.00 0.00 C ATOM 1003 CD PRO A 72 20.944 5.206 5.480 1.00 0.00 C ATOM 0 HA PRO A 72 22.479 5.138 2.575 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.473 3.363 4.454 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.863 5.071 4.439 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.111 3.586 6.300 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.843 5.165 6.506 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.106 4.614 5.848 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.865 6.191 5.940 1.00 0.00 H new ATOM 1011 N ASP A 73 20.533 2.692 3.393 1.00 0.00 N ATOM 1012 CA ASP A 73 19.969 1.445 2.903 1.00 0.00 C ATOM 1013 C ASP A 73 19.358 1.676 1.520 1.00 0.00 C ATOM 1014 O ASP A 73 19.453 0.817 0.644 1.00 0.00 O ATOM 1015 CB ASP A 73 18.862 0.940 3.831 1.00 0.00 C ATOM 1016 CG ASP A 73 19.118 1.162 5.323 1.00 0.00 C ATOM 1017 OD1 ASP A 73 20.106 0.581 5.822 1.00 0.00 O ATOM 1018 OD2 ASP A 73 18.319 1.906 5.931 1.00 0.00 O ATOM 0 H ASP A 73 20.091 3.058 4.236 1.00 0.00 H new ATOM 0 HA ASP A 73 20.769 0.706 2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.929 1.433 3.560 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.721 -0.127 3.657 1.00 0.00 H new ATOM 1023 N ILE A 74 18.743 2.840 1.366 1.00 0.00 N ATOM 1024 CA ILE A 74 18.117 3.194 0.104 1.00 0.00 C ATOM 1025 C ILE A 74 19.069 2.857 -1.046 1.00 0.00 C ATOM 1026 O ILE A 74 18.628 2.569 -2.157 1.00 0.00 O ATOM 1027 CB ILE A 74 17.666 4.656 0.121 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.387 4.846 -0.697 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.790 5.582 -0.349 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.221 4.071 -0.080 1.00 0.00 C ATOM 0 H ILE A 74 18.665 3.550 2.095 1.00 0.00 H new ATOM 0 HA ILE A 74 17.212 2.607 -0.050 1.00 0.00 H new ATOM 0 HB ILE A 74 17.433 4.929 1.150 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.138 5.906 -0.748 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.552 4.508 -1.720 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.443 6.615 -0.327 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.650 5.474 0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.078 5.317 -1.366 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.324 4.223 -0.681 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.464 3.009 -0.053 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.043 4.428 0.934 1.00 0.00 H new ATOM 1042 N ASP A 75 20.356 2.906 -0.739 1.00 0.00 N ATOM 1043 CA ASP A 75 21.374 2.609 -1.732 1.00 0.00 C ATOM 1044 C ASP A 75 21.670 1.108 -1.721 1.00 0.00 C ATOM 1045 O ASP A 75 21.905 0.510 -2.770 1.00 0.00 O ATOM 1046 CB ASP A 75 22.677 3.350 -1.424 1.00 0.00 C ATOM 1047 CG ASP A 75 22.658 4.848 -1.732 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.541 5.409 -1.755 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.760 5.400 -1.938 1.00 0.00 O ATOM 0 H ASP A 75 20.718 3.147 0.184 1.00 0.00 H new ATOM 0 HA ASP A 75 20.999 2.928 -2.704 1.00 0.00 H new ATOM 0 HB2 ASP A 75 22.913 3.215 -0.369 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.483 2.888 -1.993 1.00 0.00 H new ATOM 1054 N ALA A 76 21.649 0.542 -0.523 1.00 0.00 N ATOM 1055 CA ALA A 76 21.912 -0.878 -0.362 1.00 0.00 C ATOM 1056 C ALA A 76 21.026 -1.669 -1.326 1.00 0.00 C ATOM 1057 O ALA A 76 19.900 -1.265 -1.613 1.00 0.00 O ATOM 1058 CB ALA A 76 21.686 -1.276 1.098 1.00 0.00 C ATOM 0 H ALA A 76 21.454 1.041 0.345 1.00 0.00 H new ATOM 0 HA ALA A 76 22.950 -1.107 -0.606 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.883 -2.341 1.219 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.360 -0.707 1.739 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.654 -1.064 1.377 1.00 0.00 H new ATOM 1064 N PRO A 77 21.582 -2.811 -1.812 1.00 0.00 N ATOM 1065 CA PRO A 77 20.854 -3.662 -2.738 1.00 0.00 C ATOM 1066 C PRO A 77 19.768 -4.459 -2.013 1.00 0.00 C ATOM 1067 O PRO A 77 19.900 -4.759 -0.827 1.00 0.00 O ATOM 1068 CB PRO A 77 21.914 -4.547 -3.375 1.00 0.00 C ATOM 1069 CG PRO A 77 23.120 -4.482 -2.452 1.00 0.00 C ATOM 1070 CD PRO A 77 22.913 -3.320 -1.494 1.00 0.00 C ATOM 0 HA PRO A 77 20.318 -3.094 -3.498 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.557 -5.571 -3.479 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.168 -4.195 -4.375 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.229 -5.416 -1.901 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.035 -4.343 -3.028 1.00 0.00 H new ATOM 0 HD2 PRO A 77 22.975 -3.647 -0.456 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.674 -2.552 -1.632 1.00 0.00 H new ATOM 1078 N ILE A 78 18.718 -4.779 -2.755 1.00 0.00 N ATOM 1079 CA ILE A 78 17.610 -5.535 -2.197 1.00 0.00 C ATOM 1080 C ILE A 78 18.055 -6.978 -1.952 1.00 0.00 C ATOM 1081 O ILE A 78 17.895 -7.502 -0.851 1.00 0.00 O ATOM 1082 CB ILE A 78 16.376 -5.416 -3.093 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.767 -4.015 -3.004 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.354 -6.507 -2.767 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.762 -3.781 -4.135 1.00 0.00 C ATOM 0 H ILE A 78 18.611 -4.528 -3.738 1.00 0.00 H new ATOM 0 HA ILE A 78 17.316 -5.124 -1.232 1.00 0.00 H new ATOM 0 HB ILE A 78 16.689 -5.566 -4.126 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.272 -3.890 -2.041 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.558 -3.267 -3.055 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.487 -6.399 -3.418 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.805 -7.487 -2.923 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.041 -6.413 -1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.344 -2.778 -4.049 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.266 -3.883 -5.096 1.00 0.00 H new ATOM 0 HD13 ILE A 78 13.960 -4.516 -4.067 1.00 0.00 H new