USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 363 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 SER OG : rot 92:sc= -0.0299 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -9.52! C(o=-9.6!,f=-16!) USER MOD Single : A 29 ASN : amide:sc= 0.063 K(o=0.063,f=-11!) USER MOD Single : A 35 GLN : amide:sc= -0.371 X(o=-0.37,f=-0.33) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 159:sc= -5.51! (180deg=-6.28!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : A 46 CYS SG : rot 130:sc= -6.4! USER MOD Single : A 47 GLN : amide:sc= -0.492 K(o=-0.49,f=-2.8!) USER MOD Single : A 48 LYS NZ :NH3+ 145:sc= 0.848 (180deg=0.0658) USER MOD Single : A 52 ASN : amide:sc= -6.31! C(o=-6.3!,f=-6.8!) USER MOD Single : A 53 THR OG1 : rot -86:sc= 0.683 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN :FLIP amide:sc= -1.75! C(o=-3.8!,f=-1.7!) USER MOD Single : A 62 MET CE :methyl -139:sc= -8.3! (180deg=-11!) USER MOD Single : A 63 ASN : amide:sc= -0.062 X(o=-0.062,f=-0.25) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -8.62! C(o=-8.6!,f=-12!) USER MOD Single : A 69 MET CE :methyl -150:sc= -1.08 (180deg=-3.01!) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.486 -6.213 -4.230 1.00 0.00 N ATOM 351 CA ALA A 28 8.309 -4.878 -4.774 1.00 0.00 C ATOM 352 C ALA A 28 7.344 -4.939 -5.960 1.00 0.00 C ATOM 353 O ALA A 28 7.768 -5.108 -7.102 1.00 0.00 O ATOM 354 CB ALA A 28 9.671 -4.299 -5.161 1.00 0.00 C ATOM 0 HA ALA A 28 7.873 -4.215 -4.027 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.538 -3.297 -5.569 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.309 -4.249 -4.279 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.138 -4.937 -5.911 1.00 0.00 H new ATOM 360 N ASN A 29 6.064 -4.799 -5.648 1.00 0.00 N ATOM 361 CA ASN A 29 5.036 -4.836 -6.674 1.00 0.00 C ATOM 362 C ASN A 29 5.532 -4.092 -7.915 1.00 0.00 C ATOM 363 O ASN A 29 6.277 -3.120 -7.804 1.00 0.00 O ATOM 364 CB ASN A 29 3.754 -4.152 -6.194 1.00 0.00 C ATOM 365 CG ASN A 29 2.541 -4.643 -6.987 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.593 -4.846 -8.189 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.448 -4.820 -6.250 1.00 0.00 N ATOM 0 H ASN A 29 5.715 -4.660 -4.700 1.00 0.00 H new ATOM 0 HA ASN A 29 4.825 -5.881 -6.901 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.605 -4.353 -5.133 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.851 -3.072 -6.303 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.585 -5.144 -6.687 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.473 -4.631 -5.248 1.00 0.00 H new ATOM 374 N GLU A 30 5.099 -4.578 -9.070 1.00 0.00 N ATOM 375 CA GLU A 30 5.491 -3.971 -10.331 1.00 0.00 C ATOM 376 C GLU A 30 4.624 -2.744 -10.620 1.00 0.00 C ATOM 377 O GLU A 30 5.041 -1.843 -11.347 1.00 0.00 O ATOM 378 CB GLU A 30 5.408 -4.983 -11.475 1.00 0.00 C ATOM 379 CG GLU A 30 6.788 -5.559 -11.799 1.00 0.00 C ATOM 380 CD GLU A 30 6.974 -5.721 -13.309 1.00 0.00 C ATOM 381 OE1 GLU A 30 6.816 -4.701 -14.013 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.271 -6.862 -13.725 1.00 0.00 O ATOM 0 H GLU A 30 4.481 -5.385 -9.159 1.00 0.00 H new ATOM 0 HA GLU A 30 6.529 -3.648 -10.250 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.728 -5.790 -11.203 1.00 0.00 H new ATOM 0 HB3 GLU A 30 4.993 -4.502 -12.361 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.562 -4.903 -11.402 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.907 -6.525 -11.309 1.00 0.00 H new ATOM 389 N GLU A 31 3.435 -2.748 -10.037 1.00 0.00 N ATOM 390 CA GLU A 31 2.506 -1.646 -10.224 1.00 0.00 C ATOM 391 C GLU A 31 2.894 -0.467 -9.328 1.00 0.00 C ATOM 392 O GLU A 31 3.010 0.663 -9.799 1.00 0.00 O ATOM 393 CB GLU A 31 1.067 -2.089 -9.953 1.00 0.00 C ATOM 394 CG GLU A 31 0.381 -2.539 -11.244 1.00 0.00 C ATOM 395 CD GLU A 31 1.141 -3.697 -11.895 1.00 0.00 C ATOM 396 OE1 GLU A 31 1.256 -4.747 -11.227 1.00 0.00 O ATOM 397 OE2 GLU A 31 1.589 -3.505 -13.046 1.00 0.00 O ATOM 0 H GLU A 31 3.093 -3.497 -9.435 1.00 0.00 H new ATOM 0 HA GLU A 31 2.562 -1.322 -11.263 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.064 -2.906 -9.231 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.507 -1.267 -9.507 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -0.642 -2.847 -11.028 1.00 0.00 H new ATOM 0 HG3 GLU A 31 0.322 -1.702 -11.939 1.00 0.00 H new ATOM 404 N ILE A 32 3.084 -0.772 -8.053 1.00 0.00 N ATOM 405 CA ILE A 32 3.457 0.247 -7.087 1.00 0.00 C ATOM 406 C ILE A 32 4.813 0.840 -7.475 1.00 0.00 C ATOM 407 O ILE A 32 5.063 2.024 -7.254 1.00 0.00 O ATOM 408 CB ILE A 32 3.417 -0.320 -5.666 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.085 -1.020 -5.393 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.716 0.768 -4.633 1.00 0.00 C ATOM 411 CD1 ILE A 32 1.978 -1.441 -3.926 1.00 0.00 C ATOM 0 H ILE A 32 2.987 -1.711 -7.666 1.00 0.00 H new ATOM 0 HA ILE A 32 2.736 1.065 -7.099 1.00 0.00 H new ATOM 0 HB ILE A 32 4.200 -1.073 -5.576 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.261 -0.352 -5.645 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.992 -1.896 -6.034 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.681 0.339 -3.632 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.708 1.181 -4.816 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.972 1.561 -4.714 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.022 -1.936 -3.758 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.789 -2.127 -3.684 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.047 -0.559 -3.289 1.00 0.00 H new ATOM 423 N VAL A 33 5.653 -0.011 -8.046 1.00 0.00 N ATOM 424 CA VAL A 33 6.977 0.414 -8.466 1.00 0.00 C ATOM 425 C VAL A 33 6.866 1.194 -9.778 1.00 0.00 C ATOM 426 O VAL A 33 7.565 2.186 -9.976 1.00 0.00 O ATOM 427 CB VAL A 33 7.908 -0.797 -8.568 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.223 -0.422 -9.254 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.164 -1.408 -7.189 1.00 0.00 C ATOM 0 H VAL A 33 5.442 -0.992 -8.227 1.00 0.00 H new ATOM 0 HA VAL A 33 7.415 1.083 -7.726 1.00 0.00 H new ATOM 0 HB VAL A 33 7.413 -1.549 -9.182 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.866 -1.300 -9.313 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.017 -0.054 -10.259 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.724 0.356 -8.679 1.00 0.00 H new ATOM 0 HG21 VAL A 33 8.828 -2.267 -7.289 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.628 -0.664 -6.542 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.219 -1.730 -6.752 1.00 0.00 H new ATOM 439 N ALA A 34 5.980 0.716 -10.640 1.00 0.00 N ATOM 440 CA ALA A 34 5.768 1.355 -11.927 1.00 0.00 C ATOM 441 C ALA A 34 5.201 2.759 -11.706 1.00 0.00 C ATOM 442 O ALA A 34 5.480 3.674 -12.480 1.00 0.00 O ATOM 443 CB ALA A 34 4.849 0.483 -12.785 1.00 0.00 C ATOM 0 H ALA A 34 5.401 -0.107 -10.472 1.00 0.00 H new ATOM 0 HA ALA A 34 6.711 1.460 -12.464 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.690 0.963 -13.751 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.310 -0.493 -12.936 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.891 0.357 -12.280 1.00 0.00 H new ATOM 449 N GLN A 35 4.414 2.885 -10.648 1.00 0.00 N ATOM 450 CA GLN A 35 3.805 4.162 -10.316 1.00 0.00 C ATOM 451 C GLN A 35 4.850 5.111 -9.725 1.00 0.00 C ATOM 452 O GLN A 35 4.891 6.290 -10.074 1.00 0.00 O ATOM 453 CB GLN A 35 2.629 3.975 -9.356 1.00 0.00 C ATOM 454 CG GLN A 35 1.442 3.319 -10.064 1.00 0.00 C ATOM 455 CD GLN A 35 0.129 4.011 -9.690 1.00 0.00 C ATOM 456 OE1 GLN A 35 -0.005 5.222 -9.757 1.00 0.00 O ATOM 457 NE2 GLN A 35 -0.828 3.177 -9.293 1.00 0.00 N ATOM 0 H GLN A 35 4.184 2.124 -10.009 1.00 0.00 H new ATOM 0 HA GLN A 35 3.416 4.606 -11.232 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.939 3.359 -8.511 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.327 4.941 -8.952 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.587 3.365 -11.143 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.391 2.264 -9.794 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.649 2.173 -9.260 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.741 3.541 -9.021 1.00 0.00 H new ATOM 466 N LEU A 36 5.669 4.561 -8.840 1.00 0.00 N ATOM 467 CA LEU A 36 6.711 5.344 -8.198 1.00 0.00 C ATOM 468 C LEU A 36 7.787 5.695 -9.227 1.00 0.00 C ATOM 469 O LEU A 36 8.079 6.870 -9.449 1.00 0.00 O ATOM 470 CB LEU A 36 7.252 4.610 -6.969 1.00 0.00 C ATOM 471 CG LEU A 36 6.261 4.401 -5.822 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.665 3.204 -4.960 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.106 5.678 -4.994 1.00 0.00 C ATOM 0 H LEU A 36 5.632 3.583 -8.553 1.00 0.00 H new ATOM 0 HA LEU A 36 6.306 6.285 -7.826 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.621 3.635 -7.286 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.108 5.166 -6.586 1.00 0.00 H new ATOM 0 HG LEU A 36 5.285 4.174 -6.250 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.944 3.078 -4.152 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.684 2.303 -5.574 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.655 3.377 -4.539 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.396 5.503 -4.185 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.072 5.959 -4.575 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.739 6.483 -5.631 1.00 0.00 H new ATOM 485 N VAL A 37 8.347 4.656 -9.829 1.00 0.00 N ATOM 486 CA VAL A 37 9.384 4.841 -10.830 1.00 0.00 C ATOM 487 C VAL A 37 8.960 5.946 -11.800 1.00 0.00 C ATOM 488 O VAL A 37 9.805 6.607 -12.400 1.00 0.00 O ATOM 489 CB VAL A 37 9.678 3.512 -11.529 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.627 3.714 -12.713 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.242 2.487 -10.543 1.00 0.00 C ATOM 0 H VAL A 37 8.102 3.683 -9.643 1.00 0.00 H new ATOM 0 HA VAL A 37 10.315 5.160 -10.362 1.00 0.00 H new ATOM 0 HB VAL A 37 8.737 3.121 -11.916 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.820 2.754 -13.193 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.171 4.394 -13.433 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.567 4.138 -12.358 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.442 1.552 -11.065 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.168 2.868 -10.113 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.518 2.311 -9.748 1.00 0.00 H new ATOM 501 N SER A 38 7.651 6.111 -11.923 1.00 0.00 N ATOM 502 CA SER A 38 7.105 7.124 -12.810 1.00 0.00 C ATOM 503 C SER A 38 7.140 8.492 -12.125 1.00 0.00 C ATOM 504 O SER A 38 7.482 9.495 -12.751 1.00 0.00 O ATOM 505 CB SER A 38 5.675 6.777 -13.229 1.00 0.00 C ATOM 506 OG SER A 38 5.574 6.529 -14.628 1.00 0.00 O ATOM 0 H SER A 38 6.953 5.560 -11.423 1.00 0.00 H new ATOM 0 HA SER A 38 7.720 7.158 -13.709 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.340 5.897 -12.680 1.00 0.00 H new ATOM 0 HB3 SER A 38 5.009 7.596 -12.957 1.00 0.00 H new ATOM 0 HG SER A 38 4.646 6.309 -14.855 1.00 0.00 H new ATOM 512 N MET A 39 6.782 8.490 -10.850 1.00 0.00 N ATOM 513 CA MET A 39 6.768 9.718 -10.074 1.00 0.00 C ATOM 514 C MET A 39 8.114 10.440 -10.165 1.00 0.00 C ATOM 515 O MET A 39 8.174 11.664 -10.068 1.00 0.00 O ATOM 516 CB MET A 39 6.460 9.394 -8.610 1.00 0.00 C ATOM 517 CG MET A 39 4.975 9.082 -8.418 1.00 0.00 C ATOM 518 SD MET A 39 4.570 9.086 -6.680 1.00 0.00 S ATOM 519 CE MET A 39 3.946 7.423 -6.503 1.00 0.00 C ATOM 0 H MET A 39 6.499 7.657 -10.334 1.00 0.00 H new ATOM 0 HA MET A 39 5.997 10.373 -10.480 1.00 0.00 H new ATOM 0 HB2 MET A 39 7.059 8.542 -8.289 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.742 10.237 -7.980 1.00 0.00 H new ATOM 0 HG2 MET A 39 4.369 9.821 -8.943 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.740 8.110 -8.852 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.996 7.125 -5.456 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.911 7.385 -6.842 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.549 6.742 -7.103 1.00 0.00 H new ATOM 529 N GLY A 40 9.161 9.650 -10.351 1.00 0.00 N ATOM 530 CA GLY A 40 10.503 10.198 -10.457 1.00 0.00 C ATOM 531 C GLY A 40 11.455 9.508 -9.478 1.00 0.00 C ATOM 532 O GLY A 40 12.658 9.766 -9.492 1.00 0.00 O ATOM 0 H GLY A 40 9.107 8.635 -10.431 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.871 10.075 -11.476 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.480 11.269 -10.254 1.00 0.00 H new ATOM 536 N PHE A 41 10.882 8.645 -8.652 1.00 0.00 N ATOM 537 CA PHE A 41 11.665 7.917 -7.669 1.00 0.00 C ATOM 538 C PHE A 41 12.590 6.904 -8.346 1.00 0.00 C ATOM 539 O PHE A 41 12.549 6.737 -9.564 1.00 0.00 O ATOM 540 CB PHE A 41 10.675 7.168 -6.775 1.00 0.00 C ATOM 541 CG PHE A 41 9.985 8.051 -5.734 1.00 0.00 C ATOM 542 CD1 PHE A 41 10.697 8.553 -4.688 1.00 0.00 C ATOM 543 CD2 PHE A 41 8.660 8.335 -5.853 1.00 0.00 C ATOM 544 CE1 PHE A 41 10.056 9.373 -3.722 1.00 0.00 C ATOM 545 CE2 PHE A 41 8.020 9.155 -4.886 1.00 0.00 C ATOM 546 CZ PHE A 41 8.731 9.656 -3.841 1.00 0.00 C ATOM 0 H PHE A 41 9.884 8.434 -8.644 1.00 0.00 H new ATOM 0 HA PHE A 41 12.284 8.610 -7.099 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.915 6.702 -7.403 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.202 6.363 -6.262 1.00 0.00 H new ATOM 0 HD1 PHE A 41 11.749 8.328 -4.593 1.00 0.00 H new ATOM 0 HD2 PHE A 41 8.095 7.937 -6.683 1.00 0.00 H new ATOM 0 HE1 PHE A 41 10.621 9.772 -2.892 1.00 0.00 H new ATOM 0 HE2 PHE A 41 6.968 9.381 -4.981 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.244 10.279 -3.105 1.00 0.00 H new ATOM 556 N SER A 42 13.404 6.254 -7.527 1.00 0.00 N ATOM 557 CA SER A 42 14.338 5.262 -8.031 1.00 0.00 C ATOM 558 C SER A 42 13.739 3.861 -7.893 1.00 0.00 C ATOM 559 O SER A 42 13.396 3.435 -6.791 1.00 0.00 O ATOM 560 CB SER A 42 15.677 5.342 -7.295 1.00 0.00 C ATOM 561 OG SER A 42 15.865 6.606 -6.664 1.00 0.00 O ATOM 0 H SER A 42 13.436 6.395 -6.517 1.00 0.00 H new ATOM 0 HA SER A 42 14.521 5.469 -9.085 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.727 4.552 -6.546 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.489 5.164 -8.000 1.00 0.00 H new ATOM 0 HG SER A 42 15.528 6.566 -5.745 1.00 0.00 H new ATOM 567 N GLN A 43 13.632 3.184 -9.026 1.00 0.00 N ATOM 568 CA GLN A 43 13.080 1.840 -9.045 1.00 0.00 C ATOM 569 C GLN A 43 13.547 1.057 -7.816 1.00 0.00 C ATOM 570 O GLN A 43 12.730 0.620 -7.007 1.00 0.00 O ATOM 571 CB GLN A 43 13.458 1.110 -10.336 1.00 0.00 C ATOM 572 CG GLN A 43 12.790 -0.265 -10.404 1.00 0.00 C ATOM 573 CD GLN A 43 13.236 -1.030 -11.652 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.293 -0.792 -12.213 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.373 -1.959 -12.054 1.00 0.00 N ATOM 0 H GLN A 43 13.918 3.541 -9.938 1.00 0.00 H new ATOM 0 HA GLN A 43 11.993 1.914 -9.013 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.158 1.707 -11.197 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.541 0.995 -10.390 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.040 -0.839 -9.512 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.706 -0.147 -10.413 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.506 -2.107 -11.538 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.579 -2.524 -12.878 1.00 0.00 H new ATOM 584 N LEU A 44 14.859 0.903 -7.716 1.00 0.00 N ATOM 585 CA LEU A 44 15.444 0.180 -6.599 1.00 0.00 C ATOM 586 C LEU A 44 14.699 0.545 -5.314 1.00 0.00 C ATOM 587 O LEU A 44 14.253 -0.336 -4.580 1.00 0.00 O ATOM 588 CB LEU A 44 16.952 0.433 -6.528 1.00 0.00 C ATOM 589 CG LEU A 44 17.611 0.181 -5.171 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.866 -1.311 -4.954 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.889 1.009 -5.020 1.00 0.00 C ATOM 0 H LEU A 44 15.533 1.266 -8.390 1.00 0.00 H new ATOM 0 HA LEU A 44 15.330 -0.895 -6.740 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.441 -0.198 -7.270 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.141 1.468 -6.815 1.00 0.00 H new ATOM 0 HG LEU A 44 16.922 0.506 -4.391 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.335 -1.462 -3.982 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.920 -1.851 -4.988 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.525 -1.685 -5.737 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.338 0.811 -4.047 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.593 0.738 -5.806 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.647 2.069 -5.100 1.00 0.00 H new ATOM 603 N HIS A 45 14.585 1.844 -5.082 1.00 0.00 N ATOM 604 CA HIS A 45 13.901 2.336 -3.898 1.00 0.00 C ATOM 605 C HIS A 45 12.406 2.025 -4.003 1.00 0.00 C ATOM 606 O HIS A 45 11.815 1.481 -3.072 1.00 0.00 O ATOM 607 CB HIS A 45 14.183 3.825 -3.686 1.00 0.00 C ATOM 608 CG HIS A 45 15.617 4.221 -3.946 1.00 0.00 C ATOM 609 ND1 HIS A 45 15.973 5.461 -4.446 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.779 3.529 -3.769 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.293 5.502 -4.562 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.790 4.303 -4.142 1.00 0.00 N ATOM 0 H HIS A 45 14.955 2.571 -5.694 1.00 0.00 H new ATOM 0 HA HIS A 45 14.283 1.824 -3.014 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.532 4.404 -4.341 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.923 4.091 -2.661 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.862 2.521 -3.389 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.873 6.338 -4.925 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.776 4.044 -4.119 1.00 0.00 H new ATOM 620 N CYS A 46 11.839 2.384 -5.145 1.00 0.00 N ATOM 621 CA CYS A 46 10.425 2.150 -5.384 1.00 0.00 C ATOM 622 C CYS A 46 10.097 0.716 -4.964 1.00 0.00 C ATOM 623 O CYS A 46 9.000 0.442 -4.480 1.00 0.00 O ATOM 624 CB CYS A 46 10.045 2.419 -6.842 1.00 0.00 C ATOM 625 SG CYS A 46 10.397 4.163 -7.269 1.00 0.00 S ATOM 0 H CYS A 46 12.333 2.835 -5.915 1.00 0.00 H new ATOM 0 HA CYS A 46 9.834 2.846 -4.789 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.604 1.755 -7.501 1.00 0.00 H new ATOM 0 HB3 CYS A 46 8.988 2.205 -6.996 1.00 0.00 H new ATOM 0 HG CYS A 46 11.085 4.210 -8.371 1.00 0.00 H new ATOM 631 N GLN A 47 11.069 -0.162 -5.165 1.00 0.00 N ATOM 632 CA GLN A 47 10.898 -1.561 -4.814 1.00 0.00 C ATOM 633 C GLN A 47 10.903 -1.731 -3.293 1.00 0.00 C ATOM 634 O GLN A 47 9.927 -2.208 -2.715 1.00 0.00 O ATOM 635 CB GLN A 47 11.978 -2.427 -5.465 1.00 0.00 C ATOM 636 CG GLN A 47 11.844 -2.416 -6.989 1.00 0.00 C ATOM 637 CD GLN A 47 13.040 -3.105 -7.650 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.189 -2.850 -7.331 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.706 -3.988 -8.587 1.00 0.00 N ATOM 0 H GLN A 47 11.978 0.069 -5.567 1.00 0.00 H new ATOM 0 HA GLN A 47 9.933 -1.895 -5.195 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.964 -2.060 -5.180 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.900 -3.450 -5.097 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.923 -2.920 -7.280 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.770 -1.388 -7.344 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.723 -4.153 -8.805 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.433 -4.500 -9.088 1.00 0.00 H new ATOM 648 N LYS A 48 12.012 -1.331 -2.689 1.00 0.00 N ATOM 649 CA LYS A 48 12.157 -1.433 -1.246 1.00 0.00 C ATOM 650 C LYS A 48 10.926 -0.826 -0.571 1.00 0.00 C ATOM 651 O LYS A 48 10.239 -1.498 0.197 1.00 0.00 O ATOM 652 CB LYS A 48 13.478 -0.807 -0.795 1.00 0.00 C ATOM 653 CG LYS A 48 14.668 -1.666 -1.228 1.00 0.00 C ATOM 654 CD LYS A 48 15.992 -0.966 -0.915 1.00 0.00 C ATOM 655 CE LYS A 48 17.147 -1.969 -0.879 1.00 0.00 C ATOM 656 NZ LYS A 48 18.019 -1.713 0.288 1.00 0.00 N ATOM 0 H LYS A 48 12.819 -0.936 -3.172 1.00 0.00 H new ATOM 0 HA LYS A 48 12.206 -2.478 -0.940 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.574 0.193 -1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.480 -0.696 0.289 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.632 -2.628 -0.717 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.604 -1.870 -2.297 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.191 -0.203 -1.668 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.919 -0.455 0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.753 -2.984 -0.831 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.729 -1.896 -1.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.381 -2.616 0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.817 -1.112 -0.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.473 -1.231 1.030 1.00 0.00 H new ATOM 670 N ALA A 49 10.684 0.440 -0.880 1.00 0.00 N ATOM 671 CA ALA A 49 9.548 1.146 -0.312 1.00 0.00 C ATOM 672 C ALA A 49 8.351 0.196 -0.234 1.00 0.00 C ATOM 673 O ALA A 49 7.955 -0.222 0.852 1.00 0.00 O ATOM 674 CB ALA A 49 9.251 2.392 -1.148 1.00 0.00 C ATOM 0 H ALA A 49 11.256 0.995 -1.517 1.00 0.00 H new ATOM 0 HA ALA A 49 9.771 1.480 0.701 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.399 2.921 -0.722 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.122 3.047 -1.147 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.020 2.097 -2.171 1.00 0.00 H new ATOM 680 N ALA A 50 7.807 -0.116 -1.402 1.00 0.00 N ATOM 681 CA ALA A 50 6.663 -1.008 -1.480 1.00 0.00 C ATOM 682 C ALA A 50 6.891 -2.205 -0.555 1.00 0.00 C ATOM 683 O ALA A 50 6.113 -2.437 0.369 1.00 0.00 O ATOM 684 CB ALA A 50 6.442 -1.429 -2.934 1.00 0.00 C ATOM 0 H ALA A 50 8.138 0.233 -2.301 1.00 0.00 H new ATOM 0 HA ALA A 50 5.758 -0.501 -1.146 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.584 -2.098 -2.993 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.255 -0.545 -3.544 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.329 -1.944 -3.303 1.00 0.00 H new ATOM 690 N ILE A 51 7.961 -2.933 -0.835 1.00 0.00 N ATOM 691 CA ILE A 51 8.301 -4.101 -0.039 1.00 0.00 C ATOM 692 C ILE A 51 8.203 -3.747 1.446 1.00 0.00 C ATOM 693 O ILE A 51 7.467 -4.389 2.193 1.00 0.00 O ATOM 694 CB ILE A 51 9.669 -4.650 -0.451 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.638 -5.176 -1.888 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.154 -5.712 0.538 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.993 -5.767 -2.284 1.00 0.00 C ATOM 0 H ILE A 51 8.604 -2.737 -1.602 1.00 0.00 H new ATOM 0 HA ILE A 51 7.591 -4.907 -0.223 1.00 0.00 H new ATOM 0 HB ILE A 51 10.389 -3.832 -0.423 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.863 -5.937 -1.984 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.377 -4.367 -2.570 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.128 -6.086 0.222 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.239 -5.272 1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.441 -6.536 0.566 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.944 -6.134 -3.309 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.761 -4.997 -2.210 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.240 -6.592 -1.615 1.00 0.00 H new ATOM 709 N ASN A 52 8.955 -2.726 1.829 1.00 0.00 N ATOM 710 CA ASN A 52 8.962 -2.279 3.212 1.00 0.00 C ATOM 711 C ASN A 52 7.521 -2.113 3.697 1.00 0.00 C ATOM 712 O ASN A 52 7.252 -2.190 4.895 1.00 0.00 O ATOM 713 CB ASN A 52 9.666 -0.927 3.350 1.00 0.00 C ATOM 714 CG ASN A 52 11.140 -1.111 3.714 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.517 -1.175 4.872 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.951 -1.193 2.662 1.00 0.00 N ATOM 0 H ASN A 52 9.564 -2.195 1.206 1.00 0.00 H new ATOM 0 HA ASN A 52 9.492 -3.024 3.805 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.585 -0.374 2.414 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.170 -0.331 4.116 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.954 -1.317 2.800 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.570 -1.132 1.718 1.00 0.00 H new ATOM 723 N THR A 53 6.631 -1.890 2.741 1.00 0.00 N ATOM 724 CA THR A 53 5.223 -1.713 3.056 1.00 0.00 C ATOM 725 C THR A 53 4.387 -2.814 2.400 1.00 0.00 C ATOM 726 O THR A 53 3.215 -2.607 2.091 1.00 0.00 O ATOM 727 CB THR A 53 4.816 -0.303 2.624 1.00 0.00 C ATOM 728 OG1 THR A 53 5.528 -0.093 1.407 1.00 0.00 O ATOM 729 CG2 THR A 53 5.357 0.777 3.563 1.00 0.00 C ATOM 0 H THR A 53 6.857 -1.828 1.748 1.00 0.00 H new ATOM 0 HA THR A 53 5.043 -1.806 4.127 1.00 0.00 H new ATOM 0 HB THR A 53 3.729 -0.236 2.583 1.00 0.00 H new ATOM 0 HG1 THR A 53 6.427 0.242 1.608 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.039 1.758 3.211 1.00 0.00 H new ATOM 0 HG22 THR A 53 4.972 0.611 4.569 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.446 0.733 3.579 1.00 0.00 H new ATOM 737 N SER A 54 5.024 -3.960 2.208 1.00 0.00 N ATOM 738 CA SER A 54 4.354 -5.094 1.595 1.00 0.00 C ATOM 739 C SER A 54 3.520 -4.627 0.401 1.00 0.00 C ATOM 740 O SER A 54 2.524 -5.258 0.049 1.00 0.00 O ATOM 741 CB SER A 54 3.468 -5.824 2.608 1.00 0.00 C ATOM 742 OG SER A 54 3.855 -7.185 2.772 1.00 0.00 O ATOM 0 H SER A 54 5.997 -4.127 2.466 1.00 0.00 H new ATOM 0 HA SER A 54 5.115 -5.793 1.247 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.521 -5.314 3.570 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.430 -5.779 2.280 1.00 0.00 H new ATOM 0 HG SER A 54 3.267 -7.616 3.427 1.00 0.00 H new ATOM 748 N ASN A 55 3.957 -3.525 -0.190 1.00 0.00 N ATOM 749 CA ASN A 55 3.264 -2.965 -1.338 1.00 0.00 C ATOM 750 C ASN A 55 1.789 -2.760 -0.987 1.00 0.00 C ATOM 751 O ASN A 55 0.914 -2.957 -1.829 1.00 0.00 O ATOM 752 CB ASN A 55 3.337 -3.909 -2.540 1.00 0.00 C ATOM 753 CG ASN A 55 4.307 -5.062 -2.273 1.00 0.00 C ATOM 754 OD1 ASN A 55 5.571 -4.679 -2.111 1.00 0.00 O flip ATOM 755 ND2 ASN A 55 3.934 -6.222 -2.219 1.00 0.00 N flip ATOM 0 H ASN A 55 4.783 -3.004 0.105 1.00 0.00 H new ATOM 0 HA ASN A 55 3.743 -2.019 -1.593 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.345 -4.306 -2.756 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.658 -3.356 -3.423 1.00 0.00 H new ATOM 0 HD21 ASN A 55 2.948 -6.447 -2.352 1.00 0.00 H new ATOM 0 HD22 ASN A 55 4.608 -6.967 -2.040 1.00 0.00 H new ATOM 762 N ALA A 56 1.559 -2.367 0.257 1.00 0.00 N ATOM 763 CA ALA A 56 0.205 -2.133 0.730 1.00 0.00 C ATOM 764 C ALA A 56 -0.501 -1.162 -0.219 1.00 0.00 C ATOM 765 O ALA A 56 -1.671 -1.352 -0.550 1.00 0.00 O ATOM 766 CB ALA A 56 0.248 -1.615 2.169 1.00 0.00 C ATOM 0 H ALA A 56 2.288 -2.205 0.952 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.365 -3.062 0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.768 -1.440 2.523 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.732 -2.354 2.807 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.810 -0.682 2.203 1.00 0.00 H new ATOM 772 N GLY A 57 0.239 -0.143 -0.629 1.00 0.00 N ATOM 773 CA GLY A 57 -0.302 0.858 -1.533 1.00 0.00 C ATOM 774 C GLY A 57 0.796 1.806 -2.021 1.00 0.00 C ATOM 775 O GLY A 57 1.828 1.955 -1.368 1.00 0.00 O ATOM 0 H GLY A 57 1.209 0.011 -0.352 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.770 0.368 -2.387 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.081 1.428 -1.026 1.00 0.00 H new ATOM 779 N VAL A 58 0.535 2.424 -3.164 1.00 0.00 N ATOM 780 CA VAL A 58 1.488 3.353 -3.746 1.00 0.00 C ATOM 781 C VAL A 58 1.865 4.409 -2.706 1.00 0.00 C ATOM 782 O VAL A 58 3.040 4.736 -2.545 1.00 0.00 O ATOM 783 CB VAL A 58 0.912 3.957 -5.029 1.00 0.00 C ATOM 784 CG1 VAL A 58 1.719 5.180 -5.470 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.847 2.912 -6.145 1.00 0.00 C ATOM 0 H VAL A 58 -0.323 2.299 -3.702 1.00 0.00 H new ATOM 0 HA VAL A 58 2.404 2.834 -4.029 1.00 0.00 H new ATOM 0 HB VAL A 58 -0.105 4.286 -4.817 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.289 5.590 -6.384 1.00 0.00 H new ATOM 0 HG12 VAL A 58 1.692 5.936 -4.685 1.00 0.00 H new ATOM 0 HG13 VAL A 58 2.752 4.887 -5.656 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.434 3.367 -7.046 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.850 2.540 -6.354 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.211 2.084 -5.832 1.00 0.00 H new ATOM 795 N GLU A 59 0.846 4.914 -2.026 1.00 0.00 N ATOM 796 CA GLU A 59 1.056 5.927 -1.005 1.00 0.00 C ATOM 797 C GLU A 59 1.979 5.392 0.092 1.00 0.00 C ATOM 798 O GLU A 59 2.878 6.096 0.549 1.00 0.00 O ATOM 799 CB GLU A 59 -0.276 6.399 -0.418 1.00 0.00 C ATOM 800 CG GLU A 59 -0.655 5.574 0.814 1.00 0.00 C ATOM 801 CD GLU A 59 -2.041 5.967 1.331 1.00 0.00 C ATOM 802 OE1 GLU A 59 -3.025 5.412 0.795 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.085 6.813 2.250 1.00 0.00 O ATOM 0 H GLU A 59 -0.127 4.641 -2.162 1.00 0.00 H new ATOM 0 HA GLU A 59 1.536 6.788 -1.469 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.205 7.452 -0.147 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.059 6.316 -1.171 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.643 4.513 0.564 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.086 5.724 1.599 1.00 0.00 H new ATOM 810 N GLU A 60 1.725 4.151 0.481 1.00 0.00 N ATOM 811 CA GLU A 60 2.522 3.513 1.515 1.00 0.00 C ATOM 812 C GLU A 60 3.981 3.404 1.069 1.00 0.00 C ATOM 813 O GLU A 60 4.889 3.803 1.797 1.00 0.00 O ATOM 814 CB GLU A 60 1.954 2.139 1.876 1.00 0.00 C ATOM 815 CG GLU A 60 1.101 2.214 3.144 1.00 0.00 C ATOM 816 CD GLU A 60 1.265 0.951 3.991 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.427 0.512 4.137 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.225 0.452 4.473 1.00 0.00 O ATOM 0 H GLU A 60 0.979 3.570 0.099 1.00 0.00 H new ATOM 0 HA GLU A 60 2.482 4.132 2.411 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.351 1.762 1.050 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.770 1.432 2.024 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.388 3.088 3.729 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.053 2.342 2.874 1.00 0.00 H new ATOM 825 N ALA A 61 4.162 2.860 -0.126 1.00 0.00 N ATOM 826 CA ALA A 61 5.495 2.693 -0.678 1.00 0.00 C ATOM 827 C ALA A 61 6.237 4.030 -0.624 1.00 0.00 C ATOM 828 O ALA A 61 7.310 4.126 -0.031 1.00 0.00 O ATOM 829 CB ALA A 61 5.393 2.140 -2.101 1.00 0.00 C ATOM 0 H ALA A 61 3.407 2.529 -0.727 1.00 0.00 H new ATOM 0 HA ALA A 61 6.066 1.975 -0.089 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.393 2.015 -2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.885 1.176 -2.081 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.828 2.835 -2.722 1.00 0.00 H new ATOM 835 N MET A 62 5.635 5.030 -1.252 1.00 0.00 N ATOM 836 CA MET A 62 6.224 6.357 -1.283 1.00 0.00 C ATOM 837 C MET A 62 6.506 6.866 0.132 1.00 0.00 C ATOM 838 O MET A 62 7.626 7.270 0.439 1.00 0.00 O ATOM 839 CB MET A 62 5.272 7.322 -1.992 1.00 0.00 C ATOM 840 CG MET A 62 6.048 8.343 -2.827 1.00 0.00 C ATOM 841 SD MET A 62 4.989 9.717 -3.250 1.00 0.00 S ATOM 842 CE MET A 62 5.375 10.830 -1.910 1.00 0.00 C ATOM 0 H MET A 62 4.745 4.947 -1.743 1.00 0.00 H new ATOM 0 HA MET A 62 7.169 6.301 -1.824 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.593 6.762 -2.635 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.659 7.840 -1.255 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.914 8.699 -2.269 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.426 7.871 -3.734 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.460 11.308 -1.559 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.830 10.271 -1.092 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.071 11.592 -2.259 1.00 0.00 H new ATOM 852 N ASN A 63 5.469 6.828 0.957 1.00 0.00 N ATOM 853 CA ASN A 63 5.591 7.280 2.333 1.00 0.00 C ATOM 854 C ASN A 63 6.908 6.767 2.919 1.00 0.00 C ATOM 855 O ASN A 63 7.644 7.520 3.554 1.00 0.00 O ATOM 856 CB ASN A 63 4.448 6.739 3.193 1.00 0.00 C ATOM 857 CG ASN A 63 3.638 7.881 3.810 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.171 8.881 4.261 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.324 7.676 3.805 1.00 0.00 N ATOM 0 H ASN A 63 4.541 6.491 0.699 1.00 0.00 H new ATOM 0 HA ASN A 63 5.559 8.370 2.334 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.795 6.113 2.585 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.851 6.106 3.983 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.697 8.379 4.195 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.944 6.815 3.411 1.00 0.00 H new ATOM 866 N TRP A 64 7.165 5.488 2.684 1.00 0.00 N ATOM 867 CA TRP A 64 8.380 4.866 3.181 1.00 0.00 C ATOM 868 C TRP A 64 9.573 5.593 2.557 1.00 0.00 C ATOM 869 O TRP A 64 10.533 5.927 3.250 1.00 0.00 O ATOM 870 CB TRP A 64 8.382 3.362 2.897 1.00 0.00 C ATOM 871 CG TRP A 64 9.628 2.635 3.405 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.778 1.955 4.550 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.902 2.540 2.733 1.00 0.00 C ATOM 874 NE1 TRP A 64 11.049 1.432 4.665 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.755 1.799 3.525 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.320 3.064 1.497 1.00 0.00 C ATOM 877 CZ2 TRP A 64 13.078 1.515 3.169 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.645 2.771 1.156 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.517 2.026 1.942 1.00 0.00 C ATOM 0 H TRP A 64 6.552 4.866 2.156 1.00 0.00 H new ATOM 0 HA TRP A 64 8.444 4.958 4.265 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.500 2.915 3.356 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.296 3.206 1.822 1.00 0.00 H new ATOM 0 HD1 TRP A 64 9.001 1.832 5.290 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.406 0.878 5.444 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.670 3.647 0.861 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.726 0.932 3.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.017 3.150 0.216 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.527 1.843 1.608 1.00 0.00 H new ATOM 890 N LEU A 65 9.473 5.817 1.255 1.00 0.00 N ATOM 891 CA LEU A 65 10.532 6.499 0.530 1.00 0.00 C ATOM 892 C LEU A 65 10.771 7.873 1.158 1.00 0.00 C ATOM 893 O LEU A 65 11.915 8.300 1.309 1.00 0.00 O ATOM 894 CB LEU A 65 10.209 6.554 -0.964 1.00 0.00 C ATOM 895 CG LEU A 65 10.495 5.278 -1.760 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.260 4.831 -2.543 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.714 5.460 -2.667 1.00 0.00 C ATOM 0 H LEU A 65 8.675 5.539 0.683 1.00 0.00 H new ATOM 0 HA LEU A 65 11.467 5.944 0.610 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.154 6.801 -1.078 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.777 7.371 -1.409 1.00 0.00 H new ATOM 0 HG LEU A 65 10.734 4.482 -1.055 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.491 3.923 -3.099 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.442 4.634 -1.850 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.966 5.617 -3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.896 4.539 -3.221 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.528 6.274 -3.367 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.588 5.696 -2.059 1.00 0.00 H new ATOM 909 N LEU A 66 9.674 8.528 1.507 1.00 0.00 N ATOM 910 CA LEU A 66 9.750 9.846 2.115 1.00 0.00 C ATOM 911 C LEU A 66 10.438 9.735 3.477 1.00 0.00 C ATOM 912 O LEU A 66 10.805 10.745 4.075 1.00 0.00 O ATOM 913 CB LEU A 66 8.363 10.488 2.178 1.00 0.00 C ATOM 914 CG LEU A 66 7.558 10.474 0.877 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.187 11.125 1.073 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.344 11.127 -0.261 1.00 0.00 C ATOM 0 H LEU A 66 8.727 8.171 1.380 1.00 0.00 H new ATOM 0 HA LEU A 66 10.357 10.513 1.503 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.783 9.978 2.947 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.478 11.523 2.500 1.00 0.00 H new ATOM 0 HG LEU A 66 7.384 9.436 0.595 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.636 11.102 0.133 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.630 10.578 1.834 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.317 12.159 1.392 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.749 11.104 -1.174 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.569 12.161 -0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.274 10.582 -0.420 1.00 0.00 H new ATOM 928 N SER A 67 10.594 8.499 3.927 1.00 0.00 N ATOM 929 CA SER A 67 11.232 8.243 5.207 1.00 0.00 C ATOM 930 C SER A 67 12.565 7.523 4.993 1.00 0.00 C ATOM 931 O SER A 67 13.405 7.485 5.890 1.00 0.00 O ATOM 932 CB SER A 67 10.323 7.417 6.120 1.00 0.00 C ATOM 933 OG SER A 67 9.316 8.216 6.735 1.00 0.00 O ATOM 0 H SER A 67 10.289 7.663 3.428 1.00 0.00 H new ATOM 0 HA SER A 67 11.418 9.200 5.694 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.852 6.623 5.540 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.925 6.935 6.891 1.00 0.00 H new ATOM 0 HG SER A 67 8.756 7.652 7.308 1.00 0.00 H new ATOM 939 N HIS A 68 12.716 6.969 3.799 1.00 0.00 N ATOM 940 CA HIS A 68 13.933 6.252 3.455 1.00 0.00 C ATOM 941 C HIS A 68 14.540 6.851 2.185 1.00 0.00 C ATOM 942 O HIS A 68 15.195 6.150 1.416 1.00 0.00 O ATOM 943 CB HIS A 68 13.662 4.751 3.332 1.00 0.00 C ATOM 944 CG HIS A 68 13.460 4.053 4.656 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.225 2.973 5.058 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.572 4.293 5.663 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.808 2.587 6.255 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.783 3.406 6.628 1.00 0.00 N ATOM 0 H HIS A 68 12.016 7.002 3.058 1.00 0.00 H new ATOM 0 HA HIS A 68 14.665 6.366 4.254 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.776 4.602 2.715 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.497 4.283 2.810 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.982 2.546 4.524 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.824 5.072 5.674 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.209 1.768 6.834 1.00 0.00 H new ATOM 956 N MET A 69 14.301 8.142 2.005 1.00 0.00 N ATOM 957 CA MET A 69 14.817 8.844 0.842 1.00 0.00 C ATOM 958 C MET A 69 16.316 9.115 0.985 1.00 0.00 C ATOM 959 O MET A 69 17.088 8.857 0.063 1.00 0.00 O ATOM 960 CB MET A 69 14.071 10.169 0.673 1.00 0.00 C ATOM 961 CG MET A 69 13.241 10.171 -0.612 1.00 0.00 C ATOM 962 SD MET A 69 14.279 10.573 -2.008 1.00 0.00 S ATOM 963 CE MET A 69 13.370 9.763 -3.313 1.00 0.00 C ATOM 0 H MET A 69 13.757 8.720 2.645 1.00 0.00 H new ATOM 0 HA MET A 69 14.663 8.216 -0.036 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.420 10.336 1.531 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.785 10.992 0.650 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.781 9.194 -0.759 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.431 10.895 -0.530 1.00 0.00 H new ATOM 0 HE1 MET A 69 14.061 9.443 -4.093 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.850 8.894 -2.909 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.643 10.457 -3.735 1.00 0.00 H new ATOM 973 N ASP A 70 16.682 9.632 2.148 1.00 0.00 N ATOM 974 CA ASP A 70 18.075 9.941 2.424 1.00 0.00 C ATOM 975 C ASP A 70 18.628 8.930 3.430 1.00 0.00 C ATOM 976 O ASP A 70 19.366 9.297 4.343 1.00 0.00 O ATOM 977 CB ASP A 70 18.219 11.339 3.031 1.00 0.00 C ATOM 978 CG ASP A 70 19.454 12.118 2.573 1.00 0.00 C ATOM 979 OD1 ASP A 70 19.612 12.258 1.341 1.00 0.00 O ATOM 980 OD2 ASP A 70 20.211 12.556 3.466 1.00 0.00 O ATOM 0 H ASP A 70 16.039 9.845 2.910 1.00 0.00 H new ATOM 0 HA ASP A 70 18.623 9.898 1.483 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.330 11.919 2.785 1.00 0.00 H new ATOM 0 HB3 ASP A 70 18.248 11.246 4.117 1.00 0.00 H new ATOM 985 N ASP A 71 18.250 7.676 3.229 1.00 0.00 N ATOM 986 CA ASP A 71 18.699 6.609 4.107 1.00 0.00 C ATOM 987 C ASP A 71 19.887 5.891 3.464 1.00 0.00 C ATOM 988 O ASP A 71 20.057 5.933 2.246 1.00 0.00 O ATOM 989 CB ASP A 71 17.591 5.579 4.334 1.00 0.00 C ATOM 990 CG ASP A 71 16.893 5.669 5.692 1.00 0.00 C ATOM 991 OD1 ASP A 71 17.403 6.428 6.544 1.00 0.00 O ATOM 992 OD2 ASP A 71 15.864 4.975 5.849 1.00 0.00 O ATOM 0 H ASP A 71 17.638 7.375 2.471 1.00 0.00 H new ATOM 0 HA ASP A 71 18.979 7.054 5.062 1.00 0.00 H new ATOM 0 HB2 ASP A 71 16.843 5.694 3.550 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.016 4.581 4.226 1.00 0.00 H new ATOM 997 N PRO A 72 20.699 5.232 4.333 1.00 0.00 N ATOM 998 CA PRO A 72 21.866 4.505 3.862 1.00 0.00 C ATOM 999 C PRO A 72 21.461 3.192 3.190 1.00 0.00 C ATOM 1000 O PRO A 72 22.243 2.606 2.443 1.00 0.00 O ATOM 1001 CB PRO A 72 22.727 4.299 5.098 1.00 0.00 C ATOM 1002 CG PRO A 72 21.802 4.504 6.288 1.00 0.00 C ATOM 1003 CD PRO A 72 20.528 5.160 5.781 1.00 0.00 C ATOM 0 HA PRO A 72 22.418 5.048 3.095 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.162 3.300 5.109 1.00 0.00 H new ATOM 0 HB3 PRO A 72 23.555 5.008 5.120 1.00 0.00 H new ATOM 0 HG2 PRO A 72 21.576 3.550 6.765 1.00 0.00 H new ATOM 0 HG3 PRO A 72 22.281 5.131 7.040 1.00 0.00 H new ATOM 0 HD2 PRO A 72 19.648 4.574 6.047 1.00 0.00 H new ATOM 0 HD3 PRO A 72 20.394 6.151 6.214 1.00 0.00 H new ATOM 1011 N ASP A 73 20.240 2.768 3.480 1.00 0.00 N ATOM 1012 CA ASP A 73 19.721 1.535 2.914 1.00 0.00 C ATOM 1013 C ASP A 73 19.185 1.811 1.507 1.00 0.00 C ATOM 1014 O ASP A 73 19.311 0.973 0.616 1.00 0.00 O ATOM 1015 CB ASP A 73 18.571 0.982 3.758 1.00 0.00 C ATOM 1016 CG ASP A 73 18.745 1.138 5.270 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.893 0.957 5.730 1.00 0.00 O ATOM 1018 OD2 ASP A 73 17.727 1.435 5.931 1.00 0.00 O ATOM 0 H ASP A 73 19.595 3.257 4.100 1.00 0.00 H new ATOM 0 HA ASP A 73 20.532 0.807 2.890 1.00 0.00 H new ATOM 0 HB2 ASP A 73 17.649 1.481 3.460 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.449 -0.077 3.529 1.00 0.00 H new ATOM 1023 N ILE A 74 18.597 2.989 1.353 1.00 0.00 N ATOM 1024 CA ILE A 74 18.042 3.385 0.071 1.00 0.00 C ATOM 1025 C ILE A 74 19.068 3.113 -1.031 1.00 0.00 C ATOM 1026 O ILE A 74 18.705 2.723 -2.140 1.00 0.00 O ATOM 1027 CB ILE A 74 17.563 4.838 0.120 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.321 5.036 -0.751 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.690 5.800 -0.261 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.162 4.167 -0.258 1.00 0.00 C ATOM 0 H ILE A 74 18.493 3.681 2.095 1.00 0.00 H new ATOM 0 HA ILE A 74 17.159 2.790 -0.161 1.00 0.00 H new ATOM 0 HB ILE A 74 17.276 5.068 1.146 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.026 6.085 -0.736 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.554 4.785 -1.786 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.323 6.825 -0.218 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.520 5.682 0.436 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.031 5.579 -1.272 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.291 4.327 -0.894 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.452 3.117 -0.297 1.00 0.00 H new ATOM 0 HD13 ILE A 74 14.916 4.438 0.769 1.00 0.00 H new ATOM 1042 N ASP A 75 20.329 3.330 -0.688 1.00 0.00 N ATOM 1043 CA ASP A 75 21.410 3.113 -1.634 1.00 0.00 C ATOM 1044 C ASP A 75 21.758 1.623 -1.672 1.00 0.00 C ATOM 1045 O ASP A 75 22.214 1.115 -2.694 1.00 0.00 O ATOM 1046 CB ASP A 75 22.667 3.881 -1.220 1.00 0.00 C ATOM 1047 CG ASP A 75 23.165 3.591 0.197 1.00 0.00 C ATOM 1048 OD1 ASP A 75 23.551 2.426 0.435 1.00 0.00 O ATOM 1049 OD2 ASP A 75 23.150 4.540 1.010 1.00 0.00 O ATOM 0 H ASP A 75 20.626 3.654 0.232 1.00 0.00 H new ATOM 0 HA ASP A 75 21.078 3.464 -2.611 1.00 0.00 H new ATOM 0 HB2 ASP A 75 23.465 3.648 -1.924 1.00 0.00 H new ATOM 0 HB3 ASP A 75 22.467 4.949 -1.307 1.00 0.00 H new ATOM 1054 N ALA A 76 21.529 0.966 -0.544 1.00 0.00 N ATOM 1055 CA ALA A 76 21.813 -0.455 -0.435 1.00 0.00 C ATOM 1056 C ALA A 76 20.887 -1.228 -1.377 1.00 0.00 C ATOM 1057 O ALA A 76 19.738 -0.841 -1.580 1.00 0.00 O ATOM 1058 CB ALA A 76 21.662 -0.895 1.022 1.00 0.00 C ATOM 0 H ALA A 76 21.150 1.391 0.302 1.00 0.00 H new ATOM 0 HA ALA A 76 22.840 -0.666 -0.734 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.875 -1.961 1.104 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.360 -0.336 1.645 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.643 -0.702 1.357 1.00 0.00 H new ATOM 1064 N PRO A 77 21.438 -2.337 -1.941 1.00 0.00 N ATOM 1065 CA PRO A 77 20.674 -3.168 -2.856 1.00 0.00 C ATOM 1066 C PRO A 77 19.651 -4.018 -2.100 1.00 0.00 C ATOM 1067 O PRO A 77 19.699 -4.111 -0.875 1.00 0.00 O ATOM 1068 CB PRO A 77 21.713 -4.001 -3.589 1.00 0.00 C ATOM 1069 CG PRO A 77 22.971 -3.944 -2.738 1.00 0.00 C ATOM 1070 CD PRO A 77 22.796 -2.826 -1.723 1.00 0.00 C ATOM 0 HA PRO A 77 20.081 -2.585 -3.560 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.372 -5.029 -3.713 1.00 0.00 H new ATOM 0 HB3 PRO A 77 21.899 -3.604 -4.587 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.134 -4.896 -2.233 1.00 0.00 H new ATOM 0 HG3 PRO A 77 23.846 -3.760 -3.362 1.00 0.00 H new ATOM 0 HD2 PRO A 77 22.926 -3.192 -0.705 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.531 -2.035 -1.874 1.00 0.00 H new ATOM 1078 N ILE A 78 18.749 -4.618 -2.863 1.00 0.00 N ATOM 1079 CA ILE A 78 17.715 -5.457 -2.281 1.00 0.00 C ATOM 1080 C ILE A 78 18.268 -6.869 -2.073 1.00 0.00 C ATOM 1081 O ILE A 78 18.396 -7.328 -0.939 1.00 0.00 O ATOM 1082 CB ILE A 78 16.446 -5.413 -3.134 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.734 -4.067 -2.988 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.523 -6.588 -2.805 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.697 -3.872 -4.096 1.00 0.00 C ATOM 0 H ILE A 78 18.713 -4.540 -3.879 1.00 0.00 H new ATOM 0 HA ILE A 78 17.425 -5.080 -1.300 1.00 0.00 H new ATOM 0 HB ILE A 78 16.734 -5.513 -4.180 1.00 0.00 H new ATOM 0 HG12 ILE A 78 15.246 -4.013 -2.015 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.465 -3.259 -3.023 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.628 -6.533 -3.425 1.00 0.00 H new ATOM 0 HG22 ILE A 78 16.043 -7.525 -3.001 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.239 -6.544 -1.754 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.206 -2.907 -3.969 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.192 -3.902 -5.067 1.00 0.00 H new ATOM 0 HD13 ILE A 78 13.954 -4.668 -4.043 1.00 0.00 H new