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 109:sc= 0.695 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -9.93! C(o=-9.2!,f=-16!) USER MOD Single : A 29 ASN : amide:sc= -1.33 K(o=-1.3,f=-14!) USER MOD Single : A 35 GLN : amide:sc= -3.52! C(o=-3.5!,f=-4.4!) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 157:sc= -4.29! (180deg=-5.99!) USER MOD Single : A 43 GLN : amide:sc=-0.00534 K(o=-0.0053,f=-0.67) USER MOD Single : A 46 CYS SG : rot 160:sc= -7.65! USER MOD Single : A 47 GLN : amide:sc= -0.368 X(o=-0.37,f=0) USER MOD Single : A 48 LYS NZ :NH3+ 173:sc= 0.363 (180deg=0.339) USER MOD Single : A 52 ASN : amide:sc= -3.04 K(o=-3,f=-4.1) USER MOD Single : A 53 THR OG1 : rot -79:sc= 0.652 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN :FLIP amide:sc= -1.51! C(o=-3.2!,f=-1.5!) USER MOD Single : A 62 MET CE :methyl -126:sc= -7.56! (180deg=-9.03!) USER MOD Single : A 63 ASN : amide:sc= -0.0647 X(o=-0.065,f=-0.45) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -11.3! C(o=-11!,f=-13!) USER MOD Single : A 69 MET CE :methyl -144:sc= -0.205 (180deg=-1.65) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.366 -6.161 -4.363 1.00 0.00 N ATOM 351 CA ALA A 28 8.187 -4.810 -4.868 1.00 0.00 C ATOM 352 C ALA A 28 7.182 -4.831 -6.021 1.00 0.00 C ATOM 353 O ALA A 28 7.566 -4.966 -7.182 1.00 0.00 O ATOM 354 CB ALA A 28 9.542 -4.237 -5.286 1.00 0.00 C ATOM 0 HA ALA A 28 7.784 -4.160 -4.091 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.407 -3.224 -5.665 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.210 -4.217 -4.425 1.00 0.00 H new ATOM 0 HB3 ALA A 28 9.976 -4.862 -6.067 1.00 0.00 H new ATOM 360 N ASN A 29 5.914 -4.695 -5.662 1.00 0.00 N ATOM 361 CA ASN A 29 4.851 -4.696 -6.652 1.00 0.00 C ATOM 362 C ASN A 29 5.299 -3.895 -7.876 1.00 0.00 C ATOM 363 O ASN A 29 5.739 -2.753 -7.747 1.00 0.00 O ATOM 364 CB ASN A 29 3.582 -4.045 -6.099 1.00 0.00 C ATOM 365 CG ASN A 29 2.368 -4.387 -6.965 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.316 -4.097 -8.149 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.397 -5.018 -6.311 1.00 0.00 N ATOM 0 H ASN A 29 5.599 -4.583 -4.698 1.00 0.00 H new ATOM 0 HA ASN A 29 4.638 -5.732 -6.917 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.411 -4.383 -5.077 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.712 -2.963 -6.059 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.545 -5.289 -6.801 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.505 -5.231 -5.319 1.00 0.00 H new ATOM 374 N GLU A 30 5.171 -4.523 -9.035 1.00 0.00 N ATOM 375 CA GLU A 30 5.557 -3.883 -10.281 1.00 0.00 C ATOM 376 C GLU A 30 4.626 -2.707 -10.584 1.00 0.00 C ATOM 377 O GLU A 30 5.004 -1.780 -11.298 1.00 0.00 O ATOM 378 CB GLU A 30 5.565 -4.887 -11.434 1.00 0.00 C ATOM 379 CG GLU A 30 6.793 -5.797 -11.361 1.00 0.00 C ATOM 380 CD GLU A 30 7.125 -6.381 -12.736 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.372 -7.282 -13.166 1.00 0.00 O ATOM 382 OE2 GLU A 30 8.124 -5.915 -13.325 1.00 0.00 O ATOM 0 H GLU A 30 4.805 -5.470 -9.138 1.00 0.00 H new ATOM 0 HA GLU A 30 6.571 -3.499 -10.171 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.658 -5.491 -11.401 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.559 -4.354 -12.385 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.647 -5.232 -10.986 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.610 -6.605 -10.653 1.00 0.00 H new ATOM 389 N GLU A 31 3.427 -2.784 -10.026 1.00 0.00 N ATOM 390 CA GLU A 31 2.439 -1.738 -10.227 1.00 0.00 C ATOM 391 C GLU A 31 2.756 -0.531 -9.342 1.00 0.00 C ATOM 392 O GLU A 31 2.792 0.602 -9.820 1.00 0.00 O ATOM 393 CB GLU A 31 1.026 -2.259 -9.959 1.00 0.00 C ATOM 394 CG GLU A 31 0.098 -1.959 -11.138 1.00 0.00 C ATOM 395 CD GLU A 31 -1.132 -1.173 -10.681 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.720 -1.583 -9.657 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.457 -0.179 -11.367 1.00 0.00 O ATOM 0 H GLU A 31 3.117 -3.555 -9.434 1.00 0.00 H new ATOM 0 HA GLU A 31 2.482 -1.421 -11.269 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.059 -3.334 -9.782 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.630 -1.798 -9.054 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.638 -1.389 -11.894 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.215 -2.892 -11.605 1.00 0.00 H new ATOM 404 N ILE A 32 2.977 -0.815 -8.067 1.00 0.00 N ATOM 405 CA ILE A 32 3.290 0.234 -7.110 1.00 0.00 C ATOM 406 C ILE A 32 4.616 0.892 -7.496 1.00 0.00 C ATOM 407 O ILE A 32 4.754 2.112 -7.417 1.00 0.00 O ATOM 408 CB ILE A 32 3.271 -0.320 -5.684 1.00 0.00 C ATOM 409 CG1 ILE A 32 1.961 -1.058 -5.399 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.539 0.787 -4.662 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.862 -1.451 -3.924 1.00 0.00 C ATOM 0 H ILE A 32 2.946 -1.756 -7.674 1.00 0.00 H new ATOM 0 HA ILE A 32 2.528 1.013 -7.136 1.00 0.00 H new ATOM 0 HB ILE A 32 4.077 -1.048 -5.590 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.116 -0.423 -5.667 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.900 -1.951 -6.022 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.520 0.366 -3.657 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.517 1.229 -4.852 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.771 1.556 -4.748 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.922 -1.974 -3.749 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.695 -2.105 -3.665 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.899 -0.554 -3.305 1.00 0.00 H new ATOM 423 N VAL A 33 5.558 0.056 -7.907 1.00 0.00 N ATOM 424 CA VAL A 33 6.868 0.541 -8.306 1.00 0.00 C ATOM 425 C VAL A 33 6.744 1.301 -9.628 1.00 0.00 C ATOM 426 O VAL A 33 7.225 2.427 -9.749 1.00 0.00 O ATOM 427 CB VAL A 33 7.858 -0.623 -8.376 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.129 -0.217 -9.126 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.191 -1.144 -6.977 1.00 0.00 C ATOM 0 H VAL A 33 5.440 -0.955 -7.972 1.00 0.00 H new ATOM 0 HA VAL A 33 7.259 1.238 -7.565 1.00 0.00 H new ATOM 0 HB VAL A 33 7.385 -1.433 -8.931 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.816 -1.062 -9.162 1.00 0.00 H new ATOM 0 HG12 VAL A 33 8.872 0.084 -10.141 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.606 0.616 -8.610 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.897 -1.971 -7.055 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.635 -0.343 -6.387 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.279 -1.490 -6.491 1.00 0.00 H new ATOM 439 N ALA A 34 6.097 0.655 -10.587 1.00 0.00 N ATOM 440 CA ALA A 34 5.904 1.256 -11.896 1.00 0.00 C ATOM 441 C ALA A 34 5.336 2.666 -11.726 1.00 0.00 C ATOM 442 O ALA A 34 5.599 3.548 -12.543 1.00 0.00 O ATOM 443 CB ALA A 34 4.996 0.360 -12.740 1.00 0.00 C ATOM 0 H ALA A 34 5.700 -0.279 -10.484 1.00 0.00 H new ATOM 0 HA ALA A 34 6.855 1.345 -12.422 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.851 0.811 -13.722 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.458 -0.621 -12.855 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.031 0.251 -12.245 1.00 0.00 H new ATOM 449 N GLN A 35 4.567 2.836 -10.661 1.00 0.00 N ATOM 450 CA GLN A 35 3.960 4.124 -10.373 1.00 0.00 C ATOM 451 C GLN A 35 4.999 5.082 -9.786 1.00 0.00 C ATOM 452 O GLN A 35 5.097 6.233 -10.209 1.00 0.00 O ATOM 453 CB GLN A 35 2.763 3.969 -9.433 1.00 0.00 C ATOM 454 CG GLN A 35 1.521 3.509 -10.197 1.00 0.00 C ATOM 455 CD GLN A 35 0.364 3.215 -9.239 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.317 4.104 -8.757 1.00 0.00 O ATOM 457 NE2 GLN A 35 0.183 1.921 -8.990 1.00 0.00 N ATOM 0 H GLN A 35 4.350 2.102 -9.986 1.00 0.00 H new ATOM 0 HA GLN A 35 3.593 4.547 -11.308 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.001 3.248 -8.651 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.559 4.919 -8.939 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.222 4.279 -10.909 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.756 2.615 -10.775 1.00 0.00 H new ATOM 0 HE21 GLN A 35 0.790 1.228 -9.427 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.563 1.622 -8.362 1.00 0.00 H new ATOM 466 N LEU A 36 5.748 4.571 -8.820 1.00 0.00 N ATOM 467 CA LEU A 36 6.776 5.366 -8.170 1.00 0.00 C ATOM 468 C LEU A 36 7.865 5.712 -9.186 1.00 0.00 C ATOM 469 O LEU A 36 8.230 6.877 -9.338 1.00 0.00 O ATOM 470 CB LEU A 36 7.302 4.648 -6.925 1.00 0.00 C ATOM 471 CG LEU A 36 6.258 4.292 -5.865 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.710 3.091 -5.032 1.00 0.00 C ATOM 473 CD2 LEU A 36 5.928 5.504 -4.992 1.00 0.00 C ATOM 0 H LEU A 36 5.663 3.616 -8.472 1.00 0.00 H new ATOM 0 HA LEU A 36 6.360 6.309 -7.814 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.797 3.730 -7.241 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.062 5.277 -6.461 1.00 0.00 H new ATOM 0 HG LEU A 36 5.339 4.003 -6.374 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.950 2.859 -4.286 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.854 2.229 -5.684 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.649 3.328 -4.532 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.183 5.224 -4.247 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.832 5.848 -4.490 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.533 6.305 -5.616 1.00 0.00 H new ATOM 485 N VAL A 37 8.354 4.679 -9.857 1.00 0.00 N ATOM 486 CA VAL A 37 9.395 4.860 -10.855 1.00 0.00 C ATOM 487 C VAL A 37 8.942 5.908 -11.874 1.00 0.00 C ATOM 488 O VAL A 37 9.766 6.494 -12.574 1.00 0.00 O ATOM 489 CB VAL A 37 9.745 3.515 -11.495 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.727 3.699 -12.654 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.299 2.540 -10.455 1.00 0.00 C ATOM 0 H VAL A 37 8.049 3.714 -9.729 1.00 0.00 H new ATOM 0 HA VAL A 37 10.309 5.232 -10.391 1.00 0.00 H new ATOM 0 HB VAL A 37 8.827 3.087 -11.898 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.959 2.728 -13.092 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.279 4.341 -13.412 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.643 4.159 -12.285 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.539 1.592 -10.937 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.200 2.959 -10.008 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.552 2.373 -9.679 1.00 0.00 H new ATOM 501 N SER A 38 7.634 6.112 -11.924 1.00 0.00 N ATOM 502 CA SER A 38 7.062 7.079 -12.845 1.00 0.00 C ATOM 503 C SER A 38 6.981 8.453 -12.178 1.00 0.00 C ATOM 504 O SER A 38 7.255 9.471 -12.811 1.00 0.00 O ATOM 505 CB SER A 38 5.676 6.636 -13.317 1.00 0.00 C ATOM 506 OG SER A 38 5.629 6.444 -14.729 1.00 0.00 O ATOM 0 H SER A 38 6.954 5.624 -11.341 1.00 0.00 H new ATOM 0 HA SER A 38 7.711 7.144 -13.719 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.402 5.708 -12.816 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.938 7.384 -13.028 1.00 0.00 H new ATOM 0 HG SER A 38 4.728 6.160 -14.991 1.00 0.00 H new ATOM 512 N MET A 39 6.604 8.438 -10.908 1.00 0.00 N ATOM 513 CA MET A 39 6.484 9.670 -10.148 1.00 0.00 C ATOM 514 C MET A 39 7.797 10.456 -10.166 1.00 0.00 C ATOM 515 O MET A 39 7.793 11.681 -10.061 1.00 0.00 O ATOM 516 CB MET A 39 6.104 9.344 -8.702 1.00 0.00 C ATOM 517 CG MET A 39 4.629 8.953 -8.598 1.00 0.00 C ATOM 518 SD MET A 39 4.082 9.077 -6.903 1.00 0.00 S ATOM 519 CE MET A 39 3.693 7.366 -6.576 1.00 0.00 C ATOM 0 H MET A 39 6.378 7.591 -10.386 1.00 0.00 H new ATOM 0 HA MET A 39 5.709 10.283 -10.607 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.727 8.529 -8.333 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.301 10.208 -8.067 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.026 9.604 -9.232 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.488 7.935 -8.961 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.732 7.183 -5.502 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.692 7.143 -6.946 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.417 6.726 -7.080 1.00 0.00 H new ATOM 529 N GLY A 40 8.889 9.718 -10.301 1.00 0.00 N ATOM 530 CA GLY A 40 10.207 10.330 -10.334 1.00 0.00 C ATOM 531 C GLY A 40 11.074 9.827 -9.179 1.00 0.00 C ATOM 532 O GLY A 40 11.790 10.606 -8.550 1.00 0.00 O ATOM 0 H GLY A 40 8.888 8.702 -10.389 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.693 10.104 -11.283 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.110 11.414 -10.275 1.00 0.00 H new ATOM 536 N PHE A 41 10.983 8.528 -8.934 1.00 0.00 N ATOM 537 CA PHE A 41 11.750 7.912 -7.865 1.00 0.00 C ATOM 538 C PHE A 41 12.712 6.858 -8.418 1.00 0.00 C ATOM 539 O PHE A 41 12.718 6.586 -9.618 1.00 0.00 O ATOM 540 CB PHE A 41 10.749 7.231 -6.930 1.00 0.00 C ATOM 541 CG PHE A 41 10.043 8.190 -5.970 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.910 8.834 -6.362 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.547 8.399 -4.724 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.255 9.724 -5.470 1.00 0.00 C ATOM 545 CE2 PHE A 41 9.892 9.290 -3.833 1.00 0.00 C ATOM 546 CZ PHE A 41 8.759 9.933 -4.225 1.00 0.00 C ATOM 0 H PHE A 41 10.389 7.885 -9.458 1.00 0.00 H new ATOM 0 HA PHE A 41 12.340 8.668 -7.347 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.999 6.716 -7.530 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.270 6.470 -6.349 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.509 8.668 -7.351 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.445 7.887 -4.412 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.356 10.235 -5.781 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.293 9.457 -2.844 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.260 10.610 -3.547 1.00 0.00 H new ATOM 556 N SER A 42 13.502 6.293 -7.517 1.00 0.00 N ATOM 557 CA SER A 42 14.465 5.275 -7.899 1.00 0.00 C ATOM 558 C SER A 42 13.852 3.884 -7.727 1.00 0.00 C ATOM 559 O SER A 42 13.514 3.484 -6.614 1.00 0.00 O ATOM 560 CB SER A 42 15.749 5.395 -7.077 1.00 0.00 C ATOM 561 OG SER A 42 15.873 6.675 -6.463 1.00 0.00 O ATOM 0 H SER A 42 13.495 6.521 -6.523 1.00 0.00 H new ATOM 0 HA SER A 42 14.722 5.424 -8.948 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.761 4.622 -6.309 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.610 5.217 -7.722 1.00 0.00 H new ATOM 0 HG SER A 42 15.732 6.589 -5.497 1.00 0.00 H new ATOM 567 N GLN A 43 13.728 3.184 -8.845 1.00 0.00 N ATOM 568 CA GLN A 43 13.162 1.846 -8.832 1.00 0.00 C ATOM 569 C GLN A 43 13.669 1.067 -7.616 1.00 0.00 C ATOM 570 O GLN A 43 12.882 0.657 -6.765 1.00 0.00 O ATOM 571 CB GLN A 43 13.481 1.103 -10.131 1.00 0.00 C ATOM 572 CG GLN A 43 12.802 -0.268 -10.159 1.00 0.00 C ATOM 573 CD GLN A 43 13.283 -1.094 -11.354 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.434 -1.042 -11.754 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.339 -1.856 -11.900 1.00 0.00 N ATOM 0 H GLN A 43 14.010 3.519 -9.766 1.00 0.00 H new ATOM 0 HA GLN A 43 12.078 1.932 -8.758 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.149 1.695 -10.984 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.560 0.981 -10.229 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.016 -0.803 -9.233 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.721 -0.141 -10.212 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.394 -1.852 -11.515 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.560 -2.444 -12.704 1.00 0.00 H new ATOM 584 N LEU A 44 14.981 0.888 -7.573 1.00 0.00 N ATOM 585 CA LEU A 44 15.602 0.166 -6.476 1.00 0.00 C ATOM 586 C LEU A 44 14.918 0.553 -5.164 1.00 0.00 C ATOM 587 O LEU A 44 14.613 -0.308 -4.340 1.00 0.00 O ATOM 588 CB LEU A 44 17.115 0.395 -6.472 1.00 0.00 C ATOM 589 CG LEU A 44 17.822 0.181 -5.132 1.00 0.00 C ATOM 590 CD1 LEU A 44 18.009 -1.310 -4.844 1.00 0.00 C ATOM 591 CD2 LEU A 44 19.147 0.944 -5.083 1.00 0.00 C ATOM 0 H LEU A 44 15.631 1.231 -8.280 1.00 0.00 H new ATOM 0 HA LEU A 44 15.466 -0.908 -6.602 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.565 -0.271 -7.208 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.309 1.415 -6.804 1.00 0.00 H new ATOM 0 HG LEU A 44 17.188 0.585 -4.343 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.514 -1.435 -3.886 1.00 0.00 H new ATOM 0 HD12 LEU A 44 17.035 -1.798 -4.808 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.611 -1.760 -5.633 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.629 0.775 -4.120 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.799 0.592 -5.882 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.958 2.010 -5.212 1.00 0.00 H new ATOM 603 N HIS A 45 14.695 1.850 -5.010 1.00 0.00 N ATOM 604 CA HIS A 45 14.052 2.363 -3.812 1.00 0.00 C ATOM 605 C HIS A 45 12.554 2.057 -3.863 1.00 0.00 C ATOM 606 O HIS A 45 11.989 1.543 -2.899 1.00 0.00 O ATOM 607 CB HIS A 45 14.347 3.853 -3.632 1.00 0.00 C ATOM 608 CG HIS A 45 15.796 4.222 -3.845 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.198 5.491 -4.228 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.933 3.478 -3.725 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.519 5.497 -4.331 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.972 4.249 -4.019 1.00 0.00 N ATOM 0 H HIS A 45 14.948 2.561 -5.696 1.00 0.00 H new ATOM 0 HA HIS A 45 14.460 1.863 -2.934 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.732 4.422 -4.329 1.00 0.00 H new ATOM 0 HB3 HIS A 45 14.050 4.153 -2.627 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.980 2.438 -3.439 1.00 0.00 H new ATOM 0 HE1 HIS A 45 18.130 6.342 -4.613 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.949 3.956 -4.013 1.00 0.00 H new ATOM 620 N CYS A 46 11.954 2.386 -4.997 1.00 0.00 N ATOM 621 CA CYS A 46 10.532 2.153 -5.187 1.00 0.00 C ATOM 622 C CYS A 46 10.220 0.717 -4.761 1.00 0.00 C ATOM 623 O CYS A 46 9.189 0.460 -4.142 1.00 0.00 O ATOM 624 CB CYS A 46 10.101 2.427 -6.629 1.00 0.00 C ATOM 625 SG CYS A 46 10.340 4.197 -7.028 1.00 0.00 S ATOM 0 H CYS A 46 12.426 2.812 -5.794 1.00 0.00 H new ATOM 0 HA CYS A 46 9.962 2.847 -4.569 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.682 1.810 -7.314 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.054 2.154 -6.763 1.00 0.00 H new ATOM 0 HG CYS A 46 10.388 4.348 -8.318 1.00 0.00 H new ATOM 631 N GLN A 47 11.129 -0.181 -5.110 1.00 0.00 N ATOM 632 CA GLN A 47 10.964 -1.584 -4.771 1.00 0.00 C ATOM 633 C GLN A 47 10.967 -1.768 -3.252 1.00 0.00 C ATOM 634 O GLN A 47 10.010 -2.292 -2.685 1.00 0.00 O ATOM 635 CB GLN A 47 12.049 -2.438 -5.430 1.00 0.00 C ATOM 636 CG GLN A 47 11.869 -2.479 -6.949 1.00 0.00 C ATOM 637 CD GLN A 47 12.749 -3.561 -7.577 1.00 0.00 C ATOM 638 OE1 GLN A 47 12.298 -4.641 -7.923 1.00 0.00 O ATOM 639 NE2 GLN A 47 14.026 -3.214 -7.704 1.00 0.00 N ATOM 0 H GLN A 47 11.983 0.036 -5.624 1.00 0.00 H new ATOM 0 HA GLN A 47 10.001 -1.920 -5.155 1.00 0.00 H new ATOM 0 HB2 GLN A 47 13.032 -2.034 -5.188 1.00 0.00 H new ATOM 0 HB3 GLN A 47 12.013 -3.451 -5.029 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.823 -2.671 -7.190 1.00 0.00 H new ATOM 0 HG3 GLN A 47 12.121 -1.508 -7.375 1.00 0.00 H new ATOM 0 HE21 GLN A 47 14.338 -2.294 -7.394 1.00 0.00 H new ATOM 0 HE22 GLN A 47 14.694 -3.868 -8.112 1.00 0.00 H new ATOM 648 N LYS A 48 12.055 -1.326 -2.638 1.00 0.00 N ATOM 649 CA LYS A 48 12.196 -1.435 -1.196 1.00 0.00 C ATOM 650 C LYS A 48 10.954 -0.849 -0.520 1.00 0.00 C ATOM 651 O LYS A 48 10.253 -1.546 0.211 1.00 0.00 O ATOM 652 CB LYS A 48 13.507 -0.795 -0.735 1.00 0.00 C ATOM 653 CG LYS A 48 14.711 -1.616 -1.201 1.00 0.00 C ATOM 654 CD LYS A 48 16.023 -0.906 -0.861 1.00 0.00 C ATOM 655 CE LYS A 48 17.185 -1.900 -0.805 1.00 0.00 C ATOM 656 NZ LYS A 48 17.973 -1.707 0.433 1.00 0.00 N ATOM 0 H LYS A 48 12.847 -0.892 -3.113 1.00 0.00 H new ATOM 0 HA LYS A 48 12.258 -2.482 -0.898 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.579 0.219 -1.129 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.515 -0.716 0.352 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.691 -2.598 -0.728 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.650 -1.779 -2.277 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.231 -0.140 -1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.928 -0.398 0.099 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.801 -2.920 -0.844 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.827 -1.768 -1.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.683 -2.463 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.452 -0.784 0.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.339 -1.738 1.257 1.00 0.00 H new ATOM 670 N ALA A 49 10.721 0.428 -0.789 1.00 0.00 N ATOM 671 CA ALA A 49 9.577 1.116 -0.217 1.00 0.00 C ATOM 672 C ALA A 49 8.381 0.163 -0.177 1.00 0.00 C ATOM 673 O ALA A 49 8.005 -0.322 0.888 1.00 0.00 O ATOM 674 CB ALA A 49 9.287 2.383 -1.025 1.00 0.00 C ATOM 0 H ALA A 49 11.305 1.003 -1.395 1.00 0.00 H new ATOM 0 HA ALA A 49 9.787 1.423 0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.428 2.900 -0.596 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.157 3.039 -0.997 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.069 2.114 -2.058 1.00 0.00 H new ATOM 680 N ALA A 50 7.817 -0.077 -1.352 1.00 0.00 N ATOM 681 CA ALA A 50 6.671 -0.964 -1.465 1.00 0.00 C ATOM 682 C ALA A 50 6.893 -2.191 -0.580 1.00 0.00 C ATOM 683 O ALA A 50 6.133 -2.431 0.357 1.00 0.00 O ATOM 684 CB ALA A 50 6.456 -1.335 -2.933 1.00 0.00 C ATOM 0 H ALA A 50 8.132 0.327 -2.234 1.00 0.00 H new ATOM 0 HA ALA A 50 5.765 -0.467 -1.118 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.597 -2.000 -3.018 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.274 -0.431 -3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.344 -1.839 -3.315 1.00 0.00 H new ATOM 690 N ILE A 51 7.938 -2.937 -0.907 1.00 0.00 N ATOM 691 CA ILE A 51 8.270 -4.134 -0.154 1.00 0.00 C ATOM 692 C ILE A 51 8.177 -3.831 1.343 1.00 0.00 C ATOM 693 O ILE A 51 7.429 -4.486 2.068 1.00 0.00 O ATOM 694 CB ILE A 51 9.631 -4.680 -0.587 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.585 -5.186 -2.031 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.124 -5.757 0.382 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.940 -5.754 -2.456 1.00 0.00 C ATOM 0 H ILE A 51 8.567 -2.735 -1.685 1.00 0.00 H new ATOM 0 HA ILE A 51 7.553 -4.928 -0.365 1.00 0.00 H new ATOM 0 HB ILE A 51 10.352 -3.863 -0.555 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.818 -5.955 -2.126 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.303 -4.370 -2.697 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.094 -6.128 0.051 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.220 -5.331 1.381 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.409 -6.580 0.406 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.880 -6.107 -3.486 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.700 -4.976 -2.383 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.207 -6.585 -1.803 1.00 0.00 H new ATOM 709 N ASN A 52 8.947 -2.838 1.762 1.00 0.00 N ATOM 710 CA ASN A 52 8.961 -2.440 3.160 1.00 0.00 C ATOM 711 C ASN A 52 7.522 -2.280 3.655 1.00 0.00 C ATOM 712 O ASN A 52 7.233 -2.528 4.824 1.00 0.00 O ATOM 713 CB ASN A 52 9.676 -1.100 3.344 1.00 0.00 C ATOM 714 CG ASN A 52 11.136 -1.308 3.752 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.489 -1.294 4.919 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.961 -1.503 2.727 1.00 0.00 N ATOM 0 H ASN A 52 9.566 -2.297 1.158 1.00 0.00 H new ATOM 0 HA ASN A 52 9.487 -3.210 3.724 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.632 -0.530 2.416 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.163 -0.511 4.104 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.956 -1.653 2.895 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.599 -1.503 1.774 1.00 0.00 H new ATOM 723 N THR A 53 6.658 -1.867 2.739 1.00 0.00 N ATOM 724 CA THR A 53 5.256 -1.671 3.068 1.00 0.00 C ATOM 725 C THR A 53 4.401 -2.769 2.432 1.00 0.00 C ATOM 726 O THR A 53 3.224 -2.556 2.145 1.00 0.00 O ATOM 727 CB THR A 53 4.860 -0.261 2.628 1.00 0.00 C ATOM 728 OG1 THR A 53 5.538 -0.080 1.388 1.00 0.00 O ATOM 729 CG2 THR A 53 5.448 0.822 3.535 1.00 0.00 C ATOM 0 H THR A 53 6.902 -1.663 1.770 1.00 0.00 H new ATOM 0 HA THR A 53 5.086 -1.751 4.142 1.00 0.00 H new ATOM 0 HB THR A 53 3.773 -0.176 2.618 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.479 0.137 1.558 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.136 1.804 3.179 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.091 0.676 4.555 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.536 0.759 3.519 1.00 0.00 H new ATOM 737 N SER A 54 5.026 -3.920 2.230 1.00 0.00 N ATOM 738 CA SER A 54 4.337 -5.051 1.633 1.00 0.00 C ATOM 739 C SER A 54 3.487 -4.581 0.451 1.00 0.00 C ATOM 740 O SER A 54 2.472 -5.197 0.129 1.00 0.00 O ATOM 741 CB SER A 54 3.464 -5.770 2.663 1.00 0.00 C ATOM 742 OG SER A 54 3.846 -7.132 2.829 1.00 0.00 O ATOM 0 H SER A 54 6.002 -4.093 2.469 1.00 0.00 H new ATOM 0 HA SER A 54 5.086 -5.758 1.275 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.534 -5.255 3.621 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.421 -5.722 2.351 1.00 0.00 H new ATOM 0 HG SER A 54 3.266 -7.555 3.496 1.00 0.00 H new ATOM 748 N ASN A 55 3.932 -3.495 -0.163 1.00 0.00 N ATOM 749 CA ASN A 55 3.225 -2.936 -1.302 1.00 0.00 C ATOM 750 C ASN A 55 1.755 -2.726 -0.931 1.00 0.00 C ATOM 751 O ASN A 55 0.869 -2.906 -1.765 1.00 0.00 O ATOM 752 CB ASN A 55 3.279 -3.882 -2.503 1.00 0.00 C ATOM 753 CG ASN A 55 4.248 -5.039 -2.246 1.00 0.00 C ATOM 754 OD1 ASN A 55 5.514 -4.661 -2.100 1.00 0.00 O flip ATOM 755 ND2 ASN A 55 3.870 -6.197 -2.186 1.00 0.00 N flip ATOM 0 H ASN A 55 4.774 -2.987 0.107 1.00 0.00 H new ATOM 0 HA ASN A 55 3.703 -1.992 -1.565 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.283 -4.275 -2.706 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.591 -3.332 -3.390 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.882 -6.418 -2.307 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.542 -6.945 -2.014 1.00 0.00 H new ATOM 762 N ALA A 56 1.542 -2.348 0.320 1.00 0.00 N ATOM 763 CA ALA A 56 0.195 -2.112 0.812 1.00 0.00 C ATOM 764 C ALA A 56 -0.527 -1.152 -0.135 1.00 0.00 C ATOM 765 O ALA A 56 -1.702 -1.346 -0.445 1.00 0.00 O ATOM 766 CB ALA A 56 0.260 -1.579 2.244 1.00 0.00 C ATOM 0 H ALA A 56 2.280 -2.199 1.009 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.373 -3.042 0.836 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.750 -1.402 2.613 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.756 -2.310 2.882 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.821 -0.644 2.259 1.00 0.00 H new ATOM 772 N GLY A 57 0.205 -0.136 -0.569 1.00 0.00 N ATOM 773 CA GLY A 57 -0.352 0.855 -1.474 1.00 0.00 C ATOM 774 C GLY A 57 0.724 1.839 -1.938 1.00 0.00 C ATOM 775 O GLY A 57 1.693 2.088 -1.223 1.00 0.00 O ATOM 0 H GLY A 57 1.179 0.022 -0.311 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.792 0.357 -2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.155 1.397 -0.975 1.00 0.00 H new ATOM 779 N VAL A 58 0.518 2.371 -3.134 1.00 0.00 N ATOM 780 CA VAL A 58 1.458 3.322 -3.702 1.00 0.00 C ATOM 781 C VAL A 58 1.833 4.359 -2.641 1.00 0.00 C ATOM 782 O VAL A 58 3.013 4.611 -2.404 1.00 0.00 O ATOM 783 CB VAL A 58 0.868 3.949 -4.968 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.734 5.111 -5.458 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.687 2.899 -6.065 1.00 0.00 C ATOM 0 H VAL A 58 -0.286 2.161 -3.725 1.00 0.00 H new ATOM 0 HA VAL A 58 2.376 2.817 -4.002 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.116 4.347 -4.719 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.293 5.539 -6.358 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.790 5.875 -4.683 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.737 4.748 -5.683 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.266 3.370 -6.954 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.654 2.459 -6.310 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.012 2.119 -5.714 1.00 0.00 H new ATOM 795 N GLU A 59 0.806 4.931 -2.030 1.00 0.00 N ATOM 796 CA GLU A 59 1.013 5.934 -0.999 1.00 0.00 C ATOM 797 C GLU A 59 1.951 5.397 0.084 1.00 0.00 C ATOM 798 O GLU A 59 2.865 6.095 0.519 1.00 0.00 O ATOM 799 CB GLU A 59 -0.320 6.384 -0.397 1.00 0.00 C ATOM 800 CG GLU A 59 -0.695 5.520 0.809 1.00 0.00 C ATOM 801 CD GLU A 59 -2.045 5.947 1.389 1.00 0.00 C ATOM 802 OE1 GLU A 59 -3.065 5.404 0.912 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.027 6.806 2.297 1.00 0.00 O ATOM 0 H GLU A 59 -0.172 4.719 -2.229 1.00 0.00 H new ATOM 0 HA GLU A 59 1.480 6.806 -1.456 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.252 7.429 -0.094 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.104 6.321 -1.152 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.738 4.472 0.511 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.077 5.603 1.574 1.00 0.00 H new ATOM 810 N GLU A 60 1.692 4.162 0.487 1.00 0.00 N ATOM 811 CA GLU A 60 2.501 3.524 1.511 1.00 0.00 C ATOM 812 C GLU A 60 3.951 3.398 1.039 1.00 0.00 C ATOM 813 O GLU A 60 4.875 3.800 1.746 1.00 0.00 O ATOM 814 CB GLU A 60 1.928 2.157 1.890 1.00 0.00 C ATOM 815 CG GLU A 60 1.096 2.247 3.171 1.00 0.00 C ATOM 816 CD GLU A 60 1.248 0.978 4.013 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.411 0.569 4.218 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.197 0.447 4.432 1.00 0.00 O ATOM 0 H GLU A 60 0.933 3.586 0.123 1.00 0.00 H new ATOM 0 HA GLU A 60 2.482 4.150 2.403 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.309 1.780 1.076 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.741 1.444 2.029 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.410 3.114 3.753 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.046 2.396 2.918 1.00 0.00 H new ATOM 825 N ALA A 61 4.106 2.840 -0.153 1.00 0.00 N ATOM 826 CA ALA A 61 5.428 2.657 -0.727 1.00 0.00 C ATOM 827 C ALA A 61 6.175 3.992 -0.713 1.00 0.00 C ATOM 828 O ALA A 61 7.262 4.094 -0.147 1.00 0.00 O ATOM 829 CB ALA A 61 5.297 2.076 -2.136 1.00 0.00 C ATOM 0 H ALA A 61 3.338 2.509 -0.737 1.00 0.00 H new ATOM 0 HA ALA A 61 6.009 1.949 -0.136 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.289 1.939 -2.567 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.786 1.114 -2.087 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.722 2.761 -2.760 1.00 0.00 H new ATOM 835 N MET A 62 5.562 4.983 -1.345 1.00 0.00 N ATOM 836 CA MET A 62 6.155 6.307 -1.412 1.00 0.00 C ATOM 837 C MET A 62 6.467 6.841 -0.013 1.00 0.00 C ATOM 838 O MET A 62 7.593 7.253 0.261 1.00 0.00 O ATOM 839 CB MET A 62 5.191 7.263 -2.120 1.00 0.00 C ATOM 840 CG MET A 62 5.951 8.246 -3.012 1.00 0.00 C ATOM 841 SD MET A 62 4.884 9.602 -3.473 1.00 0.00 S ATOM 842 CE MET A 62 5.279 10.762 -2.175 1.00 0.00 C ATOM 0 H MET A 62 4.661 4.895 -1.815 1.00 0.00 H new ATOM 0 HA MET A 62 7.089 6.238 -1.970 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.484 6.692 -2.722 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.609 7.813 -1.380 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.827 8.625 -2.486 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.311 7.736 -3.905 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.362 11.076 -1.677 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.941 10.287 -1.451 1.00 0.00 H new ATOM 0 HE3 MET A 62 5.776 11.632 -2.604 1.00 0.00 H new ATOM 852 N ASN A 63 5.450 6.815 0.836 1.00 0.00 N ATOM 853 CA ASN A 63 5.602 7.291 2.201 1.00 0.00 C ATOM 854 C ASN A 63 6.922 6.772 2.773 1.00 0.00 C ATOM 855 O ASN A 63 7.673 7.525 3.391 1.00 0.00 O ATOM 856 CB ASN A 63 4.467 6.780 3.091 1.00 0.00 C ATOM 857 CG ASN A 63 3.679 7.944 3.695 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.226 8.963 4.085 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.366 7.737 3.751 1.00 0.00 N ATOM 0 H ASN A 63 4.518 6.472 0.605 1.00 0.00 H new ATOM 0 HA ASN A 63 5.584 8.381 2.183 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.798 6.148 2.507 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.876 6.160 3.889 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.753 8.454 4.138 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.973 6.861 3.407 1.00 0.00 H new ATOM 866 N TRP A 64 7.164 5.489 2.547 1.00 0.00 N ATOM 867 CA TRP A 64 8.381 4.860 3.033 1.00 0.00 C ATOM 868 C TRP A 64 9.571 5.572 2.387 1.00 0.00 C ATOM 869 O TRP A 64 10.547 5.895 3.062 1.00 0.00 O ATOM 870 CB TRP A 64 8.366 3.355 2.763 1.00 0.00 C ATOM 871 CG TRP A 64 9.570 2.607 3.339 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.642 1.922 4.489 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.879 2.496 2.743 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.898 1.380 4.676 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.674 1.740 3.581 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.376 3.016 1.535 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.012 1.436 3.301 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.715 2.705 1.271 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.528 1.945 2.104 1.00 0.00 C ATOM 0 H TRP A 64 6.538 4.868 2.034 1.00 0.00 H new ATOM 0 HA TRP A 64 8.461 4.960 4.115 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.453 2.930 3.181 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.330 3.190 1.686 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.821 1.808 5.182 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.201 0.818 5.472 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.772 3.609 0.864 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.613 0.841 3.973 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.147 3.082 0.356 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.554 1.748 1.828 1.00 0.00 H new ATOM 890 N LEU A 65 9.451 5.795 1.086 1.00 0.00 N ATOM 891 CA LEU A 65 10.505 6.463 0.341 1.00 0.00 C ATOM 892 C LEU A 65 10.769 7.837 0.959 1.00 0.00 C ATOM 893 O LEU A 65 11.920 8.242 1.113 1.00 0.00 O ATOM 894 CB LEU A 65 10.158 6.514 -1.148 1.00 0.00 C ATOM 895 CG LEU A 65 10.498 5.262 -1.959 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.399 4.955 -2.978 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.872 5.393 -2.620 1.00 0.00 C ATOM 0 H LEU A 65 8.640 5.525 0.529 1.00 0.00 H new ATOM 0 HA LEU A 65 11.436 5.899 0.409 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.090 6.707 -1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.677 7.363 -1.593 1.00 0.00 H new ATOM 0 HG LEU A 65 10.550 4.415 -1.275 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.665 4.061 -3.541 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.456 4.789 -2.457 1.00 0.00 H new ATOM 0 HD13 LEU A 65 9.292 5.797 -3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 65 12.089 4.490 -3.190 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.873 6.254 -3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.634 5.529 -1.852 1.00 0.00 H new ATOM 909 N LEU A 66 9.683 8.517 1.297 1.00 0.00 N ATOM 910 CA LEU A 66 9.783 9.838 1.895 1.00 0.00 C ATOM 911 C LEU A 66 10.392 9.715 3.293 1.00 0.00 C ATOM 912 O LEU A 66 10.732 10.720 3.916 1.00 0.00 O ATOM 913 CB LEU A 66 8.423 10.538 1.876 1.00 0.00 C ATOM 914 CG LEU A 66 7.655 10.477 0.554 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.314 11.207 0.665 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.506 11.013 -0.599 1.00 0.00 C ATOM 0 H LEU A 66 8.730 8.178 1.168 1.00 0.00 H new ATOM 0 HA LEU A 66 10.450 10.472 1.311 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.800 10.099 2.656 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.572 11.585 2.139 1.00 0.00 H new ATOM 0 HG LEU A 66 7.436 9.432 0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.788 11.149 -0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.709 10.740 1.442 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.489 12.252 0.920 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.937 10.959 -1.527 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.777 12.050 -0.400 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.411 10.413 -0.693 1.00 0.00 H new ATOM 928 N SER A 67 10.512 8.475 3.745 1.00 0.00 N ATOM 929 CA SER A 67 11.074 8.209 5.058 1.00 0.00 C ATOM 930 C SER A 67 12.382 7.427 4.918 1.00 0.00 C ATOM 931 O SER A 67 13.095 7.222 5.899 1.00 0.00 O ATOM 932 CB SER A 67 10.086 7.437 5.934 1.00 0.00 C ATOM 933 OG SER A 67 9.491 8.268 6.927 1.00 0.00 O ATOM 0 H SER A 67 10.230 7.644 3.225 1.00 0.00 H new ATOM 0 HA SER A 67 11.278 9.164 5.543 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.306 7.006 5.307 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.602 6.607 6.417 1.00 0.00 H new ATOM 0 HG SER A 67 8.865 7.739 7.464 1.00 0.00 H new ATOM 939 N HIS A 68 12.658 7.013 3.690 1.00 0.00 N ATOM 940 CA HIS A 68 13.868 6.258 3.409 1.00 0.00 C ATOM 941 C HIS A 68 14.590 6.875 2.210 1.00 0.00 C ATOM 942 O HIS A 68 15.403 6.215 1.564 1.00 0.00 O ATOM 943 CB HIS A 68 13.549 4.775 3.211 1.00 0.00 C ATOM 944 CG HIS A 68 13.255 4.034 4.493 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.117 3.095 5.031 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.186 4.103 5.337 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.581 2.626 6.149 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.384 3.252 6.336 1.00 0.00 N ATOM 0 H HIS A 68 12.065 7.186 2.878 1.00 0.00 H new ATOM 0 HA HIS A 68 14.543 6.313 4.263 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.690 4.684 2.546 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.391 4.296 2.712 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.324 4.742 5.213 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.016 1.880 6.797 1.00 0.00 H new ATOM 0 HE2 HIS A 68 11.746 3.092 7.115 1.00 0.00 H new ATOM 956 N MET A 69 14.267 8.133 1.948 1.00 0.00 N ATOM 957 CA MET A 69 14.875 8.846 0.837 1.00 0.00 C ATOM 958 C MET A 69 16.315 9.245 1.164 1.00 0.00 C ATOM 959 O MET A 69 17.203 9.126 0.321 1.00 0.00 O ATOM 960 CB MET A 69 14.056 10.100 0.526 1.00 0.00 C ATOM 961 CG MET A 69 13.267 9.931 -0.774 1.00 0.00 C ATOM 962 SD MET A 69 14.286 10.379 -2.169 1.00 0.00 S ATOM 963 CE MET A 69 13.487 9.432 -3.454 1.00 0.00 C ATOM 0 H MET A 69 13.592 8.677 2.486 1.00 0.00 H new ATOM 0 HA MET A 69 14.889 8.186 -0.030 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.370 10.304 1.348 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.719 10.961 0.444 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.932 8.899 -0.874 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.374 10.555 -0.751 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.237 9.062 -4.153 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.958 8.589 -3.009 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.777 10.066 -3.985 1.00 0.00 H new ATOM 973 N ASP A 70 16.503 9.710 2.391 1.00 0.00 N ATOM 974 CA ASP A 70 17.820 10.127 2.840 1.00 0.00 C ATOM 975 C ASP A 70 18.381 9.080 3.804 1.00 0.00 C ATOM 976 O ASP A 70 18.720 9.398 4.943 1.00 0.00 O ATOM 977 CB ASP A 70 17.752 11.464 3.581 1.00 0.00 C ATOM 978 CG ASP A 70 17.766 12.703 2.683 1.00 0.00 C ATOM 979 OD1 ASP A 70 16.749 12.910 1.987 1.00 0.00 O ATOM 980 OD2 ASP A 70 18.793 13.414 2.713 1.00 0.00 O ATOM 0 H ASP A 70 15.765 9.807 3.088 1.00 0.00 H new ATOM 0 HA ASP A 70 18.457 10.234 1.962 1.00 0.00 H new ATOM 0 HB2 ASP A 70 16.845 11.482 4.185 1.00 0.00 H new ATOM 0 HB3 ASP A 70 18.595 11.524 4.270 1.00 0.00 H new ATOM 985 N ASP A 71 18.461 7.852 3.313 1.00 0.00 N ATOM 986 CA ASP A 71 18.975 6.757 4.117 1.00 0.00 C ATOM 987 C ASP A 71 20.088 6.043 3.347 1.00 0.00 C ATOM 988 O ASP A 71 20.126 6.089 2.119 1.00 0.00 O ATOM 989 CB ASP A 71 17.878 5.734 4.419 1.00 0.00 C ATOM 990 CG ASP A 71 17.263 5.838 5.816 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.971 6.351 6.711 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.100 5.403 5.959 1.00 0.00 O ATOM 0 H ASP A 71 18.178 7.591 2.368 1.00 0.00 H new ATOM 0 HA ASP A 71 19.349 7.172 5.053 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.085 5.846 3.680 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.291 4.733 4.294 1.00 0.00 H new ATOM 997 N PRO A 72 20.989 5.382 4.121 1.00 0.00 N ATOM 998 CA PRO A 72 22.100 4.659 3.525 1.00 0.00 C ATOM 999 C PRO A 72 21.626 3.347 2.896 1.00 0.00 C ATOM 1000 O PRO A 72 22.189 2.893 1.901 1.00 0.00 O ATOM 1001 CB PRO A 72 23.088 4.450 4.661 1.00 0.00 C ATOM 1002 CG PRO A 72 22.297 4.649 5.944 1.00 0.00 C ATOM 1003 CD PRO A 72 20.975 5.305 5.579 1.00 0.00 C ATOM 0 HA PRO A 72 22.566 5.205 2.705 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.523 3.451 4.621 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.913 5.160 4.597 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.125 3.693 6.439 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.853 5.274 6.643 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.129 4.717 5.936 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.887 6.295 6.027 1.00 0.00 H new ATOM 1011 N ASP A 73 20.597 2.775 3.503 1.00 0.00 N ATOM 1012 CA ASP A 73 20.041 1.524 3.015 1.00 0.00 C ATOM 1013 C ASP A 73 19.419 1.751 1.636 1.00 0.00 C ATOM 1014 O ASP A 73 19.517 0.895 0.758 1.00 0.00 O ATOM 1015 CB ASP A 73 18.944 1.008 3.948 1.00 0.00 C ATOM 1016 CG ASP A 73 19.194 1.253 5.438 1.00 0.00 C ATOM 1017 OD1 ASP A 73 18.841 2.361 5.897 1.00 0.00 O ATOM 1018 OD2 ASP A 73 19.731 0.328 6.083 1.00 0.00 O ATOM 0 H ASP A 73 20.133 3.155 4.328 1.00 0.00 H new ATOM 0 HA ASP A 73 20.848 0.793 2.967 1.00 0.00 H new ATOM 0 HB2 ASP A 73 18.001 1.479 3.671 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.825 -0.063 3.786 1.00 0.00 H new ATOM 1023 N ILE A 74 18.794 2.910 1.487 1.00 0.00 N ATOM 1024 CA ILE A 74 18.157 3.261 0.229 1.00 0.00 C ATOM 1025 C ILE A 74 19.106 2.937 -0.926 1.00 0.00 C ATOM 1026 O ILE A 74 18.663 2.668 -2.042 1.00 0.00 O ATOM 1027 CB ILE A 74 17.690 4.718 0.253 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.462 4.914 -0.638 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.830 5.665 -0.127 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.242 4.196 -0.056 1.00 0.00 C ATOM 0 H ILE A 74 18.715 3.618 2.217 1.00 0.00 H new ATOM 0 HA ILE A 74 17.257 2.665 0.078 1.00 0.00 H new ATOM 0 HB ILE A 74 17.392 4.965 1.272 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.248 5.978 -0.740 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.669 4.534 -1.638 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.472 6.694 -0.102 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.650 5.549 0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.181 5.427 -1.131 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.383 4.351 -0.709 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.451 3.129 0.022 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.023 4.596 0.934 1.00 0.00 H new ATOM 1042 N ASP A 75 20.395 2.975 -0.619 1.00 0.00 N ATOM 1043 CA ASP A 75 21.411 2.690 -1.618 1.00 0.00 C ATOM 1044 C ASP A 75 21.707 1.189 -1.624 1.00 0.00 C ATOM 1045 O ASP A 75 21.936 0.601 -2.680 1.00 0.00 O ATOM 1046 CB ASP A 75 22.714 3.428 -1.305 1.00 0.00 C ATOM 1047 CG ASP A 75 22.584 4.948 -1.191 1.00 0.00 C ATOM 1048 OD1 ASP A 75 21.918 5.529 -2.075 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.154 5.495 -0.222 1.00 0.00 O ATOM 0 H ASP A 75 20.759 3.199 0.307 1.00 0.00 H new ATOM 0 HA ASP A 75 21.034 3.020 -2.586 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.117 3.042 -0.369 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.441 3.198 -2.084 1.00 0.00 H new ATOM 1054 N ALA A 76 21.693 0.611 -0.431 1.00 0.00 N ATOM 1055 CA ALA A 76 21.958 -0.810 -0.285 1.00 0.00 C ATOM 1056 C ALA A 76 21.085 -1.591 -1.270 1.00 0.00 C ATOM 1057 O ALA A 76 19.952 -1.199 -1.546 1.00 0.00 O ATOM 1058 CB ALA A 76 21.716 -1.228 1.167 1.00 0.00 C ATOM 0 H ALA A 76 21.502 1.101 0.443 1.00 0.00 H new ATOM 0 HA ALA A 76 22.999 -1.032 -0.519 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.915 -2.294 1.277 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.380 -0.666 1.823 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.680 -1.022 1.437 1.00 0.00 H new ATOM 1064 N PRO A 77 21.660 -2.710 -1.785 1.00 0.00 N ATOM 1065 CA PRO A 77 20.947 -3.549 -2.733 1.00 0.00 C ATOM 1066 C PRO A 77 19.875 -4.383 -2.029 1.00 0.00 C ATOM 1067 O PRO A 77 20.017 -4.720 -0.854 1.00 0.00 O ATOM 1068 CB PRO A 77 22.021 -4.399 -3.392 1.00 0.00 C ATOM 1069 CG PRO A 77 23.227 -4.337 -2.468 1.00 0.00 C ATOM 1070 CD PRO A 77 22.999 -3.205 -1.480 1.00 0.00 C ATOM 0 HA PRO A 77 20.402 -2.970 -3.479 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.681 -5.426 -3.522 1.00 0.00 H new ATOM 0 HB3 PRO A 77 22.268 -4.017 -4.383 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.354 -5.283 -1.942 1.00 0.00 H new ATOM 0 HG3 PRO A 77 24.138 -4.166 -3.041 1.00 0.00 H new ATOM 0 HD2 PRO A 77 23.066 -3.558 -0.451 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.747 -2.421 -1.597 1.00 0.00 H new ATOM 1078 N ILE A 78 18.825 -4.691 -2.776 1.00 0.00 N ATOM 1079 CA ILE A 78 17.729 -5.479 -2.238 1.00 0.00 C ATOM 1080 C ILE A 78 18.204 -6.914 -2.004 1.00 0.00 C ATOM 1081 O ILE A 78 18.014 -7.467 -0.922 1.00 0.00 O ATOM 1082 CB ILE A 78 16.501 -5.378 -3.145 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.794 -4.033 -2.962 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.554 -6.559 -2.920 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.807 -3.773 -4.103 1.00 0.00 C ATOM 0 H ILE A 78 18.710 -4.409 -3.749 1.00 0.00 H new ATOM 0 HA ILE A 78 17.416 -5.085 -1.271 1.00 0.00 H new ATOM 0 HB ILE A 78 16.836 -5.428 -4.181 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.265 -4.023 -2.009 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.532 -3.232 -2.925 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.690 -6.463 -3.577 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.075 -7.491 -3.141 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.222 -6.566 -1.882 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.318 -2.811 -3.949 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.343 -3.760 -5.052 1.00 0.00 H new ATOM 0 HD13 ILE A 78 14.056 -4.563 -4.122 1.00 0.00 H new