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 99:sc= 0.269 USER MOD Set 1.2: A 45 HIS : no HD1:sc= -11.2! C(o=-11!,f=-18!) USER MOD Single : A 29 ASN : amide:sc= -2.5! C(o=-2.5!,f=-18!) USER MOD Single : A 35 GLN : amide:sc= -0.304 X(o=-0.3,f=-0.41) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 MET CE :methyl 155:sc= -4.91! (180deg=-6.94!) USER MOD Single : A 43 GLN : amide:sc= 0 K(o=0,f=-0.53) USER MOD Single : A 46 CYS SG : rot 128:sc= -7.02! USER MOD Single : A 47 GLN : amide:sc= -0.742 K(o=-0.74,f=-3.3!) USER MOD Single : A 48 LYS NZ :NH3+ 175:sc= 0.254 (180deg=0.245) USER MOD Single : A 52 ASN : amide:sc= -4.01 X(o=-4,f=-4.2) USER MOD Single : A 53 THR OG1 : rot -9:sc= 0.517 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 ASN : amide:sc= -2.64! C(o=-2.6!,f=-3.6!) USER MOD Single : A 62 MET CE :methyl -141:sc= -7.52! (180deg=-9.83!) USER MOD Single : A 63 ASN : amide:sc= -0.211 K(o=-0.21,f=-0.95) USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= -7.67! C(o=-7.7!,f=-9.7!) USER MOD Single : A 69 MET CE :methyl -141:sc= -0.219 (180deg=-1.74) USER MOD ----------------------------------------------------------------- ATOM 350 N ALA A 28 8.420 -6.256 -4.283 1.00 0.00 N ATOM 351 CA ALA A 28 8.230 -4.897 -4.763 1.00 0.00 C ATOM 352 C ALA A 28 7.243 -4.907 -5.931 1.00 0.00 C ATOM 353 O ALA A 28 7.641 -5.064 -7.085 1.00 0.00 O ATOM 354 CB ALA A 28 9.584 -4.298 -5.149 1.00 0.00 C ATOM 0 HA ALA A 28 7.807 -4.269 -3.979 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.442 -3.279 -5.509 1.00 0.00 H new ATOM 0 HB2 ALA A 28 10.239 -4.287 -4.278 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.037 -4.901 -5.936 1.00 0.00 H new ATOM 360 N ASN A 29 5.973 -4.739 -5.593 1.00 0.00 N ATOM 361 CA ASN A 29 4.925 -4.726 -6.600 1.00 0.00 C ATOM 362 C ASN A 29 5.415 -3.959 -7.830 1.00 0.00 C ATOM 363 O ASN A 29 5.944 -2.856 -7.708 1.00 0.00 O ATOM 364 CB ASN A 29 3.668 -4.029 -6.078 1.00 0.00 C ATOM 365 CG ASN A 29 2.478 -4.275 -7.008 1.00 0.00 C ATOM 366 OD1 ASN A 29 2.257 -3.566 -7.976 1.00 0.00 O ATOM 367 ND2 ASN A 29 1.726 -5.315 -6.661 1.00 0.00 N ATOM 0 H ASN A 29 5.646 -4.611 -4.635 1.00 0.00 H new ATOM 0 HA ASN A 29 4.686 -5.759 -6.851 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.434 -4.394 -5.078 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.851 -2.958 -5.991 1.00 0.00 H new ATOM 0 HD21 ASN A 29 0.907 -5.561 -7.218 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.968 -5.867 -5.838 1.00 0.00 H new ATOM 374 N GLU A 30 5.221 -4.574 -8.987 1.00 0.00 N ATOM 375 CA GLU A 30 5.636 -3.963 -10.238 1.00 0.00 C ATOM 376 C GLU A 30 4.771 -2.739 -10.544 1.00 0.00 C ATOM 377 O GLU A 30 5.217 -1.812 -11.218 1.00 0.00 O ATOM 378 CB GLU A 30 5.582 -4.973 -11.386 1.00 0.00 C ATOM 379 CG GLU A 30 6.913 -5.714 -11.529 1.00 0.00 C ATOM 380 CD GLU A 30 7.441 -5.622 -12.962 1.00 0.00 C ATOM 381 OE1 GLU A 30 8.004 -4.556 -13.293 1.00 0.00 O ATOM 382 OE2 GLU A 30 7.269 -6.621 -13.694 1.00 0.00 O ATOM 0 H GLU A 30 4.782 -5.489 -9.085 1.00 0.00 H new ATOM 0 HA GLU A 30 6.670 -3.636 -10.134 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.780 -5.690 -11.207 1.00 0.00 H new ATOM 0 HB3 GLU A 30 5.347 -4.458 -12.317 1.00 0.00 H new ATOM 0 HG2 GLU A 30 7.644 -5.291 -10.840 1.00 0.00 H new ATOM 0 HG3 GLU A 30 6.782 -6.760 -11.252 1.00 0.00 H new ATOM 389 N GLU A 31 3.549 -2.775 -10.033 1.00 0.00 N ATOM 390 CA GLU A 31 2.618 -1.680 -10.243 1.00 0.00 C ATOM 391 C GLU A 31 2.991 -0.488 -9.359 1.00 0.00 C ATOM 392 O GLU A 31 3.127 0.633 -9.847 1.00 0.00 O ATOM 393 CB GLU A 31 1.178 -2.127 -9.982 1.00 0.00 C ATOM 394 CG GLU A 31 0.268 -1.759 -11.155 1.00 0.00 C ATOM 395 CD GLU A 31 -0.913 -0.905 -10.686 1.00 0.00 C ATOM 396 OE1 GLU A 31 -1.376 -1.151 -9.552 1.00 0.00 O ATOM 397 OE2 GLU A 31 -1.324 -0.025 -11.473 1.00 0.00 O ATOM 0 H GLU A 31 3.182 -3.545 -9.474 1.00 0.00 H new ATOM 0 HA GLU A 31 2.684 -1.368 -11.285 1.00 0.00 H new ATOM 0 HB2 GLU A 31 1.152 -3.205 -9.821 1.00 0.00 H new ATOM 0 HB3 GLU A 31 0.808 -1.659 -9.070 1.00 0.00 H new ATOM 0 HG2 GLU A 31 0.840 -1.214 -11.906 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -0.102 -2.667 -11.632 1.00 0.00 H new ATOM 404 N ILE A 32 3.148 -0.772 -8.074 1.00 0.00 N ATOM 405 CA ILE A 32 3.503 0.263 -7.118 1.00 0.00 C ATOM 406 C ILE A 32 4.848 0.876 -7.512 1.00 0.00 C ATOM 407 O ILE A 32 5.042 2.085 -7.394 1.00 0.00 O ATOM 408 CB ILE A 32 3.475 -0.293 -5.693 1.00 0.00 C ATOM 409 CG1 ILE A 32 2.142 -0.986 -5.400 1.00 0.00 C ATOM 410 CG2 ILE A 32 3.789 0.802 -4.671 1.00 0.00 C ATOM 411 CD1 ILE A 32 2.054 -1.407 -3.932 1.00 0.00 C ATOM 0 H ILE A 32 3.036 -1.703 -7.673 1.00 0.00 H new ATOM 0 HA ILE A 32 2.768 1.068 -7.137 1.00 0.00 H new ATOM 0 HB ILE A 32 4.256 -1.048 -5.606 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.318 -0.314 -5.639 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.035 -1.862 -6.040 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.763 0.380 -3.666 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.781 1.210 -4.868 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.048 1.597 -4.750 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.097 -1.897 -3.751 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.865 -2.098 -3.703 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.137 -0.526 -3.295 1.00 0.00 H new ATOM 423 N VAL A 33 5.743 0.014 -7.973 1.00 0.00 N ATOM 424 CA VAL A 33 7.064 0.456 -8.386 1.00 0.00 C ATOM 425 C VAL A 33 6.952 1.217 -9.708 1.00 0.00 C ATOM 426 O VAL A 33 7.559 2.275 -9.873 1.00 0.00 O ATOM 427 CB VAL A 33 8.015 -0.740 -8.463 1.00 0.00 C ATOM 428 CG1 VAL A 33 9.282 -0.384 -9.244 1.00 0.00 C ATOM 429 CG2 VAL A 33 8.360 -1.257 -7.065 1.00 0.00 C ATOM 0 H VAL A 33 5.579 -0.988 -8.069 1.00 0.00 H new ATOM 0 HA VAL A 33 7.485 1.142 -7.651 1.00 0.00 H new ATOM 0 HB VAL A 33 7.504 -1.540 -8.999 1.00 0.00 H new ATOM 0 HG11 VAL A 33 9.941 -1.252 -9.284 1.00 0.00 H new ATOM 0 HG12 VAL A 33 9.013 -0.086 -10.257 1.00 0.00 H new ATOM 0 HG13 VAL A 33 9.796 0.439 -8.748 1.00 0.00 H new ATOM 0 HG21 VAL A 33 9.037 -2.107 -7.148 1.00 0.00 H new ATOM 0 HG22 VAL A 33 8.841 -0.464 -6.492 1.00 0.00 H new ATOM 0 HG23 VAL A 33 7.447 -1.569 -6.557 1.00 0.00 H new ATOM 439 N ALA A 34 6.173 0.650 -10.617 1.00 0.00 N ATOM 440 CA ALA A 34 5.974 1.262 -11.920 1.00 0.00 C ATOM 441 C ALA A 34 5.379 2.659 -11.736 1.00 0.00 C ATOM 442 O ALA A 34 5.615 3.551 -12.550 1.00 0.00 O ATOM 443 CB ALA A 34 5.087 0.358 -12.779 1.00 0.00 C ATOM 0 H ALA A 34 5.672 -0.227 -10.477 1.00 0.00 H new ATOM 0 HA ALA A 34 6.925 1.375 -12.441 1.00 0.00 H new ATOM 0 HB1 ALA A 34 4.938 0.817 -13.756 1.00 0.00 H new ATOM 0 HB2 ALA A 34 5.568 -0.612 -12.903 1.00 0.00 H new ATOM 0 HB3 ALA A 34 4.122 0.224 -12.290 1.00 0.00 H new ATOM 449 N GLN A 35 4.617 2.807 -10.662 1.00 0.00 N ATOM 450 CA GLN A 35 3.986 4.081 -10.361 1.00 0.00 C ATOM 451 C GLN A 35 5.008 5.052 -9.767 1.00 0.00 C ATOM 452 O GLN A 35 5.061 6.218 -10.157 1.00 0.00 O ATOM 453 CB GLN A 35 2.795 3.894 -9.419 1.00 0.00 C ATOM 454 CG GLN A 35 1.614 3.252 -10.150 1.00 0.00 C ATOM 455 CD GLN A 35 0.292 3.900 -9.732 1.00 0.00 C ATOM 456 OE1 GLN A 35 0.142 5.111 -9.722 1.00 0.00 O ATOM 457 NE2 GLN A 35 -0.653 3.030 -9.389 1.00 0.00 N ATOM 0 H GLN A 35 4.422 2.065 -9.989 1.00 0.00 H new ATOM 0 HA GLN A 35 3.608 4.506 -11.291 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.088 3.269 -8.575 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.494 4.859 -9.011 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.749 3.355 -11.227 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.584 2.184 -9.933 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.460 2.029 -9.420 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -1.571 3.364 -9.095 1.00 0.00 H new ATOM 466 N LEU A 36 5.793 4.537 -8.833 1.00 0.00 N ATOM 467 CA LEU A 36 6.810 5.344 -8.181 1.00 0.00 C ATOM 468 C LEU A 36 7.900 5.700 -9.195 1.00 0.00 C ATOM 469 O LEU A 36 8.302 6.858 -9.298 1.00 0.00 O ATOM 470 CB LEU A 36 7.340 4.634 -6.934 1.00 0.00 C ATOM 471 CG LEU A 36 6.329 4.417 -5.806 1.00 0.00 C ATOM 472 CD1 LEU A 36 6.713 3.209 -4.950 1.00 0.00 C ATOM 473 CD2 LEU A 36 6.164 5.685 -4.966 1.00 0.00 C ATOM 0 H LEU A 36 5.745 3.570 -8.512 1.00 0.00 H new ATOM 0 HA LEU A 36 6.382 6.282 -7.828 1.00 0.00 H new ATOM 0 HB2 LEU A 36 7.735 3.663 -7.233 1.00 0.00 H new ATOM 0 HB3 LEU A 36 8.177 5.211 -6.540 1.00 0.00 H new ATOM 0 HG LEU A 36 5.360 4.199 -6.254 1.00 0.00 H new ATOM 0 HD11 LEU A 36 5.978 3.077 -4.156 1.00 0.00 H new ATOM 0 HD12 LEU A 36 6.738 2.315 -5.573 1.00 0.00 H new ATOM 0 HD13 LEU A 36 7.697 3.373 -4.510 1.00 0.00 H new ATOM 0 HD21 LEU A 36 5.440 5.504 -4.172 1.00 0.00 H new ATOM 0 HD22 LEU A 36 7.124 5.958 -4.527 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.811 6.498 -5.600 1.00 0.00 H new ATOM 485 N VAL A 37 8.346 4.683 -9.917 1.00 0.00 N ATOM 486 CA VAL A 37 9.381 4.875 -10.919 1.00 0.00 C ATOM 487 C VAL A 37 8.919 5.926 -11.930 1.00 0.00 C ATOM 488 O VAL A 37 9.732 6.491 -12.659 1.00 0.00 O ATOM 489 CB VAL A 37 9.734 3.535 -11.569 1.00 0.00 C ATOM 490 CG1 VAL A 37 10.729 3.728 -12.716 1.00 0.00 C ATOM 491 CG2 VAL A 37 10.276 2.549 -10.533 1.00 0.00 C ATOM 0 H VAL A 37 8.010 3.724 -9.828 1.00 0.00 H new ATOM 0 HA VAL A 37 10.295 5.249 -10.457 1.00 0.00 H new ATOM 0 HB VAL A 37 8.819 3.113 -11.986 1.00 0.00 H new ATOM 0 HG11 VAL A 37 10.963 2.761 -13.161 1.00 0.00 H new ATOM 0 HG12 VAL A 37 10.290 4.379 -13.472 1.00 0.00 H new ATOM 0 HG13 VAL A 37 11.643 4.182 -12.332 1.00 0.00 H new ATOM 0 HG21 VAL A 37 10.519 1.605 -11.021 1.00 0.00 H new ATOM 0 HG22 VAL A 37 11.174 2.961 -10.073 1.00 0.00 H new ATOM 0 HG23 VAL A 37 9.522 2.377 -9.765 1.00 0.00 H new ATOM 501 N SER A 38 7.614 6.157 -11.940 1.00 0.00 N ATOM 502 CA SER A 38 7.034 7.131 -12.849 1.00 0.00 C ATOM 503 C SER A 38 6.923 8.491 -12.157 1.00 0.00 C ATOM 504 O SER A 38 7.152 9.528 -12.779 1.00 0.00 O ATOM 505 CB SER A 38 5.660 6.673 -13.342 1.00 0.00 C ATOM 506 OG SER A 38 5.640 6.468 -14.752 1.00 0.00 O ATOM 0 H SER A 38 6.942 5.687 -11.333 1.00 0.00 H new ATOM 0 HA SER A 38 7.689 7.224 -13.715 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.384 5.747 -12.837 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.911 7.418 -13.073 1.00 0.00 H new ATOM 0 HG SER A 38 4.746 6.175 -15.027 1.00 0.00 H new ATOM 512 N MET A 39 6.572 8.443 -10.881 1.00 0.00 N ATOM 513 CA MET A 39 6.428 9.659 -10.098 1.00 0.00 C ATOM 514 C MET A 39 7.736 10.451 -10.071 1.00 0.00 C ATOM 515 O MET A 39 7.726 11.669 -9.894 1.00 0.00 O ATOM 516 CB MET A 39 6.017 9.301 -8.669 1.00 0.00 C ATOM 517 CG MET A 39 4.527 8.964 -8.594 1.00 0.00 C ATOM 518 SD MET A 39 3.958 9.080 -6.907 1.00 0.00 S ATOM 519 CE MET A 39 3.626 7.359 -6.572 1.00 0.00 C ATOM 0 H MET A 39 6.383 7.581 -10.369 1.00 0.00 H new ATOM 0 HA MET A 39 5.660 10.278 -10.561 1.00 0.00 H new ATOM 0 HB2 MET A 39 6.604 8.451 -8.321 1.00 0.00 H new ATOM 0 HB3 MET A 39 6.239 10.135 -8.003 1.00 0.00 H new ATOM 0 HG2 MET A 39 3.959 9.647 -9.226 1.00 0.00 H new ATOM 0 HG3 MET A 39 4.354 7.958 -8.976 1.00 0.00 H new ATOM 0 HE1 MET A 39 3.695 7.177 -5.499 1.00 0.00 H new ATOM 0 HE2 MET A 39 2.624 7.108 -6.919 1.00 0.00 H new ATOM 0 HE3 MET A 39 4.356 6.740 -7.093 1.00 0.00 H new ATOM 529 N GLY A 40 8.833 9.728 -10.248 1.00 0.00 N ATOM 530 CA GLY A 40 10.147 10.349 -10.245 1.00 0.00 C ATOM 531 C GLY A 40 11.006 9.807 -9.102 1.00 0.00 C ATOM 532 O GLY A 40 11.714 10.564 -8.440 1.00 0.00 O ATOM 0 H GLY A 40 8.839 8.719 -10.394 1.00 0.00 H new ATOM 0 HA2 GLY A 40 10.643 10.163 -11.197 1.00 0.00 H new ATOM 0 HA3 GLY A 40 10.042 11.429 -10.146 1.00 0.00 H new ATOM 536 N PHE A 41 10.916 8.500 -8.904 1.00 0.00 N ATOM 537 CA PHE A 41 11.677 7.848 -7.852 1.00 0.00 C ATOM 538 C PHE A 41 12.626 6.797 -8.432 1.00 0.00 C ATOM 539 O PHE A 41 12.596 6.522 -9.631 1.00 0.00 O ATOM 540 CB PHE A 41 10.668 7.155 -6.934 1.00 0.00 C ATOM 541 CG PHE A 41 9.952 8.102 -5.969 1.00 0.00 C ATOM 542 CD1 PHE A 41 8.789 8.701 -6.342 1.00 0.00 C ATOM 543 CD2 PHE A 41 10.478 8.345 -4.739 1.00 0.00 C ATOM 544 CE1 PHE A 41 8.124 9.580 -5.447 1.00 0.00 C ATOM 545 CE2 PHE A 41 9.813 9.225 -3.844 1.00 0.00 C ATOM 546 CZ PHE A 41 8.650 9.823 -4.217 1.00 0.00 C ATOM 0 H PHE A 41 10.327 7.875 -9.455 1.00 0.00 H new ATOM 0 HA PHE A 41 12.277 8.584 -7.316 1.00 0.00 H new ATOM 0 HB2 PHE A 41 9.924 6.647 -7.547 1.00 0.00 H new ATOM 0 HB3 PHE A 41 11.184 6.387 -6.358 1.00 0.00 H new ATOM 0 HD1 PHE A 41 8.371 8.508 -7.319 1.00 0.00 H new ATOM 0 HD2 PHE A 41 11.401 7.869 -4.443 1.00 0.00 H new ATOM 0 HE1 PHE A 41 7.201 10.055 -5.743 1.00 0.00 H new ATOM 0 HE2 PHE A 41 10.231 9.419 -2.867 1.00 0.00 H new ATOM 0 HZ PHE A 41 8.144 10.491 -3.536 1.00 0.00 H new ATOM 556 N SER A 42 13.447 6.238 -7.555 1.00 0.00 N ATOM 557 CA SER A 42 14.403 5.224 -7.965 1.00 0.00 C ATOM 558 C SER A 42 13.781 3.833 -7.829 1.00 0.00 C ATOM 559 O SER A 42 13.418 3.416 -6.730 1.00 0.00 O ATOM 560 CB SER A 42 15.688 5.313 -7.140 1.00 0.00 C ATOM 561 OG SER A 42 15.823 6.577 -6.495 1.00 0.00 O ATOM 0 H SER A 42 13.470 6.468 -6.562 1.00 0.00 H new ATOM 0 HA SER A 42 14.661 5.400 -9.009 1.00 0.00 H new ATOM 0 HB2 SER A 42 15.693 4.521 -6.391 1.00 0.00 H new ATOM 0 HB3 SER A 42 16.547 5.143 -7.789 1.00 0.00 H new ATOM 0 HG SER A 42 15.539 6.499 -5.560 1.00 0.00 H new ATOM 567 N GLN A 43 13.676 3.153 -8.962 1.00 0.00 N ATOM 568 CA GLN A 43 13.104 1.818 -8.983 1.00 0.00 C ATOM 569 C GLN A 43 13.556 1.027 -7.754 1.00 0.00 C ATOM 570 O GLN A 43 12.731 0.605 -6.945 1.00 0.00 O ATOM 571 CB GLN A 43 13.473 1.084 -10.274 1.00 0.00 C ATOM 572 CG GLN A 43 12.793 -0.285 -10.340 1.00 0.00 C ATOM 573 CD GLN A 43 13.267 -1.075 -11.562 1.00 0.00 C ATOM 574 OE1 GLN A 43 14.424 -1.034 -11.948 1.00 0.00 O ATOM 575 NE2 GLN A 43 12.313 -1.793 -12.146 1.00 0.00 N ATOM 0 H GLN A 43 13.978 3.502 -9.872 1.00 0.00 H new ATOM 0 HA GLN A 43 12.018 1.909 -8.953 1.00 0.00 H new ATOM 0 HB2 GLN A 43 13.176 1.683 -11.135 1.00 0.00 H new ATOM 0 HB3 GLN A 43 14.554 0.960 -10.330 1.00 0.00 H new ATOM 0 HG2 GLN A 43 13.011 -0.847 -9.432 1.00 0.00 H new ATOM 0 HG3 GLN A 43 11.712 -0.156 -10.383 1.00 0.00 H new ATOM 0 HE21 GLN A 43 11.365 -1.782 -11.771 1.00 0.00 H new ATOM 0 HE22 GLN A 43 12.529 -2.355 -12.969 1.00 0.00 H new ATOM 584 N LEU A 44 14.865 0.850 -7.653 1.00 0.00 N ATOM 585 CA LEU A 44 15.437 0.117 -6.537 1.00 0.00 C ATOM 586 C LEU A 44 14.693 0.489 -5.253 1.00 0.00 C ATOM 587 O LEU A 44 14.220 -0.386 -4.529 1.00 0.00 O ATOM 588 CB LEU A 44 16.947 0.348 -6.461 1.00 0.00 C ATOM 589 CG LEU A 44 17.599 0.083 -5.102 1.00 0.00 C ATOM 590 CD1 LEU A 44 17.867 -1.410 -4.904 1.00 0.00 C ATOM 591 CD2 LEU A 44 18.868 0.921 -4.930 1.00 0.00 C ATOM 0 H LEU A 44 15.546 1.202 -8.326 1.00 0.00 H new ATOM 0 HA LEU A 44 15.309 -0.956 -6.681 1.00 0.00 H new ATOM 0 HB2 LEU A 44 17.430 -0.288 -7.203 1.00 0.00 H new ATOM 0 HB3 LEU A 44 17.151 1.380 -6.745 1.00 0.00 H new ATOM 0 HG LEU A 44 16.902 0.391 -4.323 1.00 0.00 H new ATOM 0 HD11 LEU A 44 18.331 -1.570 -3.931 1.00 0.00 H new ATOM 0 HD12 LEU A 44 16.926 -1.958 -4.953 1.00 0.00 H new ATOM 0 HD13 LEU A 44 18.536 -1.767 -5.687 1.00 0.00 H new ATOM 0 HD21 LEU A 44 19.312 0.714 -3.956 1.00 0.00 H new ATOM 0 HD22 LEU A 44 19.581 0.667 -5.715 1.00 0.00 H new ATOM 0 HD23 LEU A 44 18.617 1.980 -4.996 1.00 0.00 H new ATOM 603 N HIS A 45 14.612 1.789 -5.010 1.00 0.00 N ATOM 604 CA HIS A 45 13.933 2.288 -3.826 1.00 0.00 C ATOM 605 C HIS A 45 12.436 1.987 -3.927 1.00 0.00 C ATOM 606 O HIS A 45 11.844 1.441 -2.997 1.00 0.00 O ATOM 607 CB HIS A 45 14.226 3.775 -3.618 1.00 0.00 C ATOM 608 CG HIS A 45 15.665 4.158 -3.866 1.00 0.00 C ATOM 609 ND1 HIS A 45 16.042 5.420 -4.289 1.00 0.00 N ATOM 610 CD2 HIS A 45 16.814 3.433 -3.746 1.00 0.00 C ATOM 611 CE1 HIS A 45 17.361 5.442 -4.416 1.00 0.00 C ATOM 612 NE2 HIS A 45 17.837 4.209 -4.079 1.00 0.00 N ATOM 0 H HIS A 45 15.005 2.512 -5.613 1.00 0.00 H new ATOM 0 HA HIS A 45 14.312 1.775 -2.942 1.00 0.00 H new ATOM 0 HB2 HIS A 45 13.586 4.357 -4.281 1.00 0.00 H new ATOM 0 HB3 HIS A 45 13.959 4.048 -2.597 1.00 0.00 H new ATOM 0 HD2 HIS A 45 16.880 2.402 -3.433 1.00 0.00 H new ATOM 0 HE1 HIS A 45 17.955 6.288 -4.731 1.00 0.00 H new ATOM 0 HE2 HIS A 45 18.818 3.930 -4.082 1.00 0.00 H new ATOM 620 N CYS A 46 11.867 2.356 -5.066 1.00 0.00 N ATOM 621 CA CYS A 46 10.451 2.132 -5.301 1.00 0.00 C ATOM 622 C CYS A 46 10.109 0.708 -4.860 1.00 0.00 C ATOM 623 O CYS A 46 9.027 0.460 -4.329 1.00 0.00 O ATOM 624 CB CYS A 46 10.073 2.383 -6.762 1.00 0.00 C ATOM 625 SG CYS A 46 10.422 4.124 -7.209 1.00 0.00 S ATOM 0 H CYS A 46 12.361 2.808 -5.835 1.00 0.00 H new ATOM 0 HA CYS A 46 9.867 2.842 -4.716 1.00 0.00 H new ATOM 0 HB2 CYS A 46 10.635 1.712 -7.412 1.00 0.00 H new ATOM 0 HB3 CYS A 46 9.016 2.164 -6.916 1.00 0.00 H new ATOM 0 HG CYS A 46 11.148 4.158 -8.287 1.00 0.00 H new ATOM 631 N GLN A 47 11.052 -0.193 -5.096 1.00 0.00 N ATOM 632 CA GLN A 47 10.865 -1.586 -4.730 1.00 0.00 C ATOM 633 C GLN A 47 10.867 -1.740 -3.208 1.00 0.00 C ATOM 634 O GLN A 47 9.885 -2.196 -2.625 1.00 0.00 O ATOM 635 CB GLN A 47 11.936 -2.471 -5.372 1.00 0.00 C ATOM 636 CG GLN A 47 11.816 -2.458 -6.897 1.00 0.00 C ATOM 637 CD GLN A 47 13.023 -3.135 -7.548 1.00 0.00 C ATOM 638 OE1 GLN A 47 14.169 -2.849 -7.240 1.00 0.00 O ATOM 639 NE2 GLN A 47 12.705 -4.046 -8.463 1.00 0.00 N ATOM 0 H GLN A 47 11.948 0.015 -5.536 1.00 0.00 H new ATOM 0 HA GLN A 47 9.896 -1.913 -5.108 1.00 0.00 H new ATOM 0 HB2 GLN A 47 12.926 -2.121 -5.079 1.00 0.00 H new ATOM 0 HB3 GLN A 47 11.837 -3.492 -5.005 1.00 0.00 H new ATOM 0 HG2 GLN A 47 10.902 -2.970 -7.198 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.737 -1.430 -7.250 1.00 0.00 H new ATOM 0 HE21 GLN A 47 11.725 -4.237 -8.673 1.00 0.00 H new ATOM 0 HE22 GLN A 47 13.441 -4.553 -8.955 1.00 0.00 H new ATOM 648 N LYS A 48 11.982 -1.350 -2.607 1.00 0.00 N ATOM 649 CA LYS A 48 12.125 -1.439 -1.164 1.00 0.00 C ATOM 650 C LYS A 48 10.893 -0.826 -0.495 1.00 0.00 C ATOM 651 O LYS A 48 10.195 -1.498 0.263 1.00 0.00 O ATOM 652 CB LYS A 48 13.446 -0.809 -0.717 1.00 0.00 C ATOM 653 CG LYS A 48 14.634 -1.689 -1.109 1.00 0.00 C ATOM 654 CD LYS A 48 15.960 -0.998 -0.784 1.00 0.00 C ATOM 655 CE LYS A 48 17.105 -2.010 -0.722 1.00 0.00 C ATOM 656 NZ LYS A 48 17.912 -1.805 0.502 1.00 0.00 N ATOM 0 H LYS A 48 12.795 -0.972 -3.094 1.00 0.00 H new ATOM 0 HA LYS A 48 12.173 -2.481 -0.849 1.00 0.00 H new ATOM 0 HB2 LYS A 48 13.554 0.177 -1.169 1.00 0.00 H new ATOM 0 HB3 LYS A 48 13.437 -0.665 0.363 1.00 0.00 H new ATOM 0 HG2 LYS A 48 14.576 -2.640 -0.580 1.00 0.00 H new ATOM 0 HG3 LYS A 48 14.589 -1.914 -2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 48 16.177 -0.244 -1.541 1.00 0.00 H new ATOM 0 HD3 LYS A 48 15.878 -0.477 0.170 1.00 0.00 H new ATOM 0 HE2 LYS A 48 16.704 -3.023 -0.735 1.00 0.00 H new ATOM 0 HE3 LYS A 48 17.738 -1.907 -1.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 18.632 -2.552 0.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 18.379 -0.877 0.459 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 17.293 -1.842 1.337 1.00 0.00 H new ATOM 670 N ALA A 49 10.664 0.443 -0.800 1.00 0.00 N ATOM 671 CA ALA A 49 9.528 1.154 -0.238 1.00 0.00 C ATOM 672 C ALA A 49 8.322 0.215 -0.179 1.00 0.00 C ATOM 673 O ALA A 49 7.918 -0.215 0.900 1.00 0.00 O ATOM 674 CB ALA A 49 9.251 2.409 -1.067 1.00 0.00 C ATOM 0 H ALA A 49 11.246 0.997 -1.429 1.00 0.00 H new ATOM 0 HA ALA A 49 9.743 1.477 0.781 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.399 2.943 -0.646 1.00 0.00 H new ATOM 0 HB2 ALA A 49 10.128 3.056 -1.052 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.028 2.124 -2.095 1.00 0.00 H new ATOM 680 N ALA A 50 7.781 -0.075 -1.353 1.00 0.00 N ATOM 681 CA ALA A 50 6.629 -0.956 -1.449 1.00 0.00 C ATOM 682 C ALA A 50 6.834 -2.159 -0.527 1.00 0.00 C ATOM 683 O ALA A 50 6.042 -2.389 0.386 1.00 0.00 O ATOM 684 CB ALA A 50 6.421 -1.367 -2.908 1.00 0.00 C ATOM 0 H ALA A 50 8.119 0.284 -2.246 1.00 0.00 H new ATOM 0 HA ALA A 50 5.724 -0.442 -1.123 1.00 0.00 H new ATOM 0 HB1 ALA A 50 5.557 -2.028 -2.980 1.00 0.00 H new ATOM 0 HB2 ALA A 50 6.250 -0.478 -3.516 1.00 0.00 H new ATOM 0 HB3 ALA A 50 7.308 -1.888 -3.269 1.00 0.00 H new ATOM 690 N ILE A 51 7.901 -2.897 -0.798 1.00 0.00 N ATOM 691 CA ILE A 51 8.220 -4.071 -0.004 1.00 0.00 C ATOM 692 C ILE A 51 8.109 -3.723 1.481 1.00 0.00 C ATOM 693 O ILE A 51 7.349 -4.353 2.215 1.00 0.00 O ATOM 694 CB ILE A 51 9.586 -4.633 -0.404 1.00 0.00 C ATOM 695 CG1 ILE A 51 9.571 -5.137 -1.848 1.00 0.00 C ATOM 696 CG2 ILE A 51 10.042 -5.716 0.577 1.00 0.00 C ATOM 697 CD1 ILE A 51 10.927 -5.729 -2.237 1.00 0.00 C ATOM 0 H ILE A 51 8.555 -2.704 -1.556 1.00 0.00 H new ATOM 0 HA ILE A 51 7.503 -4.869 -0.199 1.00 0.00 H new ATOM 0 HB ILE A 51 10.316 -3.825 -0.354 1.00 0.00 H new ATOM 0 HG12 ILE A 51 8.794 -5.892 -1.965 1.00 0.00 H new ATOM 0 HG13 ILE A 51 9.322 -4.316 -2.521 1.00 0.00 H new ATOM 0 HG21 ILE A 51 11.015 -6.099 0.270 1.00 0.00 H new ATOM 0 HG22 ILE A 51 10.118 -5.291 1.578 1.00 0.00 H new ATOM 0 HG23 ILE A 51 9.317 -6.530 0.583 1.00 0.00 H new ATOM 0 HD11 ILE A 51 10.889 -6.080 -3.268 1.00 0.00 H new ATOM 0 HD12 ILE A 51 11.698 -4.965 -2.142 1.00 0.00 H new ATOM 0 HD13 ILE A 51 11.162 -6.565 -1.578 1.00 0.00 H new ATOM 709 N ASN A 52 8.879 -2.721 1.881 1.00 0.00 N ATOM 710 CA ASN A 52 8.876 -2.281 3.266 1.00 0.00 C ATOM 711 C ASN A 52 7.432 -2.084 3.731 1.00 0.00 C ATOM 712 O ASN A 52 7.146 -2.154 4.925 1.00 0.00 O ATOM 713 CB ASN A 52 9.609 -0.948 3.421 1.00 0.00 C ATOM 714 CG ASN A 52 11.082 -1.169 3.773 1.00 0.00 C ATOM 715 OD1 ASN A 52 11.473 -1.205 4.928 1.00 0.00 O ATOM 716 ND2 ASN A 52 11.874 -1.314 2.714 1.00 0.00 N ATOM 0 H ASN A 52 9.509 -2.201 1.270 1.00 0.00 H new ATOM 0 HA ASN A 52 9.380 -3.041 3.863 1.00 0.00 H new ATOM 0 HB2 ASN A 52 9.534 -0.378 2.495 1.00 0.00 H new ATOM 0 HB3 ASN A 52 9.130 -0.354 4.200 1.00 0.00 H new ATOM 0 HD21 ASN A 52 12.874 -1.466 2.842 1.00 0.00 H new ATOM 0 HD22 ASN A 52 11.481 -1.273 1.774 1.00 0.00 H new ATOM 723 N THR A 53 6.560 -1.843 2.763 1.00 0.00 N ATOM 724 CA THR A 53 5.152 -1.636 3.059 1.00 0.00 C ATOM 725 C THR A 53 4.304 -2.729 2.407 1.00 0.00 C ATOM 726 O THR A 53 3.156 -2.489 2.035 1.00 0.00 O ATOM 727 CB THR A 53 4.777 -0.223 2.606 1.00 0.00 C ATOM 728 OG1 THR A 53 4.875 -0.277 1.185 1.00 0.00 O ATOM 729 CG2 THR A 53 5.821 0.819 3.012 1.00 0.00 C ATOM 0 H THR A 53 6.801 -1.786 1.773 1.00 0.00 H new ATOM 0 HA THR A 53 4.957 -1.712 4.129 1.00 0.00 H new ATOM 0 HB THR A 53 3.810 0.049 3.029 1.00 0.00 H new ATOM 0 HG1 THR A 53 5.287 -1.125 0.918 1.00 0.00 H new ATOM 0 HG21 THR A 53 5.506 1.804 2.666 1.00 0.00 H new ATOM 0 HG22 THR A 53 5.921 0.830 4.097 1.00 0.00 H new ATOM 0 HG23 THR A 53 6.781 0.567 2.562 1.00 0.00 H new ATOM 737 N SER A 54 4.901 -3.905 2.288 1.00 0.00 N ATOM 738 CA SER A 54 4.214 -5.036 1.687 1.00 0.00 C ATOM 739 C SER A 54 3.392 -4.570 0.483 1.00 0.00 C ATOM 740 O SER A 54 2.336 -5.130 0.194 1.00 0.00 O ATOM 741 CB SER A 54 3.314 -5.738 2.705 1.00 0.00 C ATOM 742 OG SER A 54 3.697 -7.095 2.911 1.00 0.00 O ATOM 0 H SER A 54 5.853 -4.100 2.597 1.00 0.00 H new ATOM 0 HA SER A 54 4.964 -5.752 1.351 1.00 0.00 H new ATOM 0 HB2 SER A 54 3.353 -5.202 3.654 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.280 -5.701 2.361 1.00 0.00 H new ATOM 0 HG SER A 54 3.099 -7.507 3.569 1.00 0.00 H new ATOM 748 N ASN A 55 3.908 -3.549 -0.185 1.00 0.00 N ATOM 749 CA ASN A 55 3.235 -3.001 -1.351 1.00 0.00 C ATOM 750 C ASN A 55 1.753 -2.799 -1.030 1.00 0.00 C ATOM 751 O ASN A 55 0.893 -3.044 -1.875 1.00 0.00 O ATOM 752 CB ASN A 55 3.336 -3.954 -2.543 1.00 0.00 C ATOM 753 CG ASN A 55 4.023 -5.261 -2.145 1.00 0.00 C ATOM 754 OD1 ASN A 55 3.390 -6.251 -1.818 1.00 0.00 O ATOM 755 ND2 ASN A 55 5.351 -5.209 -2.189 1.00 0.00 N ATOM 0 H ASN A 55 4.784 -3.087 0.059 1.00 0.00 H new ATOM 0 HA ASN A 55 3.714 -2.055 -1.604 1.00 0.00 H new ATOM 0 HB2 ASN A 55 2.339 -4.166 -2.929 1.00 0.00 H new ATOM 0 HB3 ASN A 55 3.894 -3.476 -3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 55 5.902 -6.030 -1.940 1.00 0.00 H new ATOM 0 HD22 ASN A 55 5.819 -4.348 -2.472 1.00 0.00 H new ATOM 762 N ALA A 56 1.499 -2.355 0.192 1.00 0.00 N ATOM 763 CA ALA A 56 0.136 -2.118 0.634 1.00 0.00 C ATOM 764 C ALA A 56 -0.542 -1.134 -0.321 1.00 0.00 C ATOM 765 O ALA A 56 -1.705 -1.311 -0.679 1.00 0.00 O ATOM 766 CB ALA A 56 0.148 -1.614 2.079 1.00 0.00 C ATOM 0 H ALA A 56 2.215 -2.153 0.890 1.00 0.00 H new ATOM 0 HA ALA A 56 -0.439 -3.044 0.616 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -0.875 -1.436 2.411 1.00 0.00 H new ATOM 0 HB2 ALA A 56 0.613 -2.362 2.721 1.00 0.00 H new ATOM 0 HB3 ALA A 56 0.715 -0.685 2.135 1.00 0.00 H new ATOM 772 N GLY A 57 0.215 -0.117 -0.707 1.00 0.00 N ATOM 773 CA GLY A 57 -0.298 0.896 -1.614 1.00 0.00 C ATOM 774 C GLY A 57 0.807 1.868 -2.032 1.00 0.00 C ATOM 775 O GLY A 57 1.739 2.120 -1.269 1.00 0.00 O ATOM 0 H GLY A 57 1.180 0.027 -0.408 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.720 0.418 -2.498 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -1.107 1.445 -1.132 1.00 0.00 H new ATOM 779 N VAL A 58 0.668 2.387 -3.243 1.00 0.00 N ATOM 780 CA VAL A 58 1.643 3.325 -3.772 1.00 0.00 C ATOM 781 C VAL A 58 1.965 4.374 -2.706 1.00 0.00 C ATOM 782 O VAL A 58 3.132 4.671 -2.455 1.00 0.00 O ATOM 783 CB VAL A 58 1.126 3.937 -5.076 1.00 0.00 C ATOM 784 CG1 VAL A 58 2.024 5.088 -5.535 1.00 0.00 C ATOM 785 CG2 VAL A 58 0.996 2.873 -6.168 1.00 0.00 C ATOM 0 H VAL A 58 -0.106 2.175 -3.873 1.00 0.00 H new ATOM 0 HA VAL A 58 2.574 2.812 -4.015 1.00 0.00 H new ATOM 0 HB VAL A 58 0.133 4.343 -4.885 1.00 0.00 H new ATOM 0 HG11 VAL A 58 1.635 5.505 -6.464 1.00 0.00 H new ATOM 0 HG12 VAL A 58 2.043 5.863 -4.769 1.00 0.00 H new ATOM 0 HG13 VAL A 58 3.035 4.717 -5.700 1.00 0.00 H new ATOM 0 HG21 VAL A 58 0.627 3.335 -7.084 1.00 0.00 H new ATOM 0 HG22 VAL A 58 1.971 2.423 -6.356 1.00 0.00 H new ATOM 0 HG23 VAL A 58 0.297 2.102 -5.843 1.00 0.00 H new ATOM 795 N GLU A 59 0.910 4.907 -2.107 1.00 0.00 N ATOM 796 CA GLU A 59 1.067 5.916 -1.074 1.00 0.00 C ATOM 797 C GLU A 59 1.972 5.396 0.044 1.00 0.00 C ATOM 798 O GLU A 59 2.855 6.111 0.516 1.00 0.00 O ATOM 799 CB GLU A 59 -0.292 6.350 -0.521 1.00 0.00 C ATOM 800 CG GLU A 59 -0.697 5.490 0.678 1.00 0.00 C ATOM 801 CD GLU A 59 -2.079 5.889 1.198 1.00 0.00 C ATOM 802 OE1 GLU A 59 -3.000 5.968 0.356 1.00 0.00 O ATOM 803 OE2 GLU A 59 -2.184 6.105 2.424 1.00 0.00 O ATOM 0 H GLU A 59 -0.057 4.659 -2.318 1.00 0.00 H new ATOM 0 HA GLU A 59 1.539 6.792 -1.519 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -0.250 7.398 -0.224 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -1.048 6.271 -1.302 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -0.703 4.439 0.390 1.00 0.00 H new ATOM 0 HG3 GLU A 59 0.040 5.599 1.474 1.00 0.00 H new ATOM 810 N GLU A 60 1.722 4.155 0.435 1.00 0.00 N ATOM 811 CA GLU A 60 2.504 3.530 1.488 1.00 0.00 C ATOM 812 C GLU A 60 3.972 3.428 1.070 1.00 0.00 C ATOM 813 O GLU A 60 4.863 3.840 1.812 1.00 0.00 O ATOM 814 CB GLU A 60 1.940 2.155 1.848 1.00 0.00 C ATOM 815 CG GLU A 60 1.067 2.231 3.102 1.00 0.00 C ATOM 816 CD GLU A 60 1.247 0.986 3.973 1.00 0.00 C ATOM 817 OE1 GLU A 60 2.376 0.805 4.478 1.00 0.00 O ATOM 818 OE2 GLU A 60 0.251 0.243 4.113 1.00 0.00 O ATOM 0 H GLU A 60 0.989 3.565 0.041 1.00 0.00 H new ATOM 0 HA GLU A 60 2.443 4.156 2.379 1.00 0.00 H new ATOM 0 HB2 GLU A 60 1.353 1.769 1.015 1.00 0.00 H new ATOM 0 HB3 GLU A 60 2.758 1.454 2.012 1.00 0.00 H new ATOM 0 HG2 GLU A 60 1.326 3.121 3.676 1.00 0.00 H new ATOM 0 HG3 GLU A 60 0.020 2.330 2.815 1.00 0.00 H new ATOM 825 N ALA A 61 4.179 2.877 -0.117 1.00 0.00 N ATOM 826 CA ALA A 61 5.524 2.716 -0.643 1.00 0.00 C ATOM 827 C ALA A 61 6.251 4.061 -0.594 1.00 0.00 C ATOM 828 O ALA A 61 7.306 4.178 0.027 1.00 0.00 O ATOM 829 CB ALA A 61 5.453 2.142 -2.059 1.00 0.00 C ATOM 0 H ALA A 61 3.438 2.536 -0.729 1.00 0.00 H new ATOM 0 HA ALA A 61 6.092 2.013 -0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 61 6.462 2.021 -2.454 1.00 0.00 H new ATOM 0 HB2 ALA A 61 4.955 1.173 -2.034 1.00 0.00 H new ATOM 0 HB3 ALA A 61 4.892 2.822 -2.700 1.00 0.00 H new ATOM 835 N MET A 62 5.658 5.042 -1.258 1.00 0.00 N ATOM 836 CA MET A 62 6.236 6.375 -1.298 1.00 0.00 C ATOM 837 C MET A 62 6.502 6.900 0.114 1.00 0.00 C ATOM 838 O MET A 62 7.618 7.311 0.427 1.00 0.00 O ATOM 839 CB MET A 62 5.280 7.324 -2.025 1.00 0.00 C ATOM 840 CG MET A 62 6.052 8.329 -2.881 1.00 0.00 C ATOM 841 SD MET A 62 4.982 9.676 -3.356 1.00 0.00 S ATOM 842 CE MET A 62 5.359 10.844 -2.061 1.00 0.00 C ATOM 0 H MET A 62 4.783 4.941 -1.773 1.00 0.00 H new ATOM 0 HA MET A 62 7.186 6.323 -1.830 1.00 0.00 H new ATOM 0 HB2 MET A 62 4.601 6.750 -2.655 1.00 0.00 H new ATOM 0 HB3 MET A 62 4.667 7.856 -1.298 1.00 0.00 H new ATOM 0 HG2 MET A 62 6.907 8.712 -2.324 1.00 0.00 H new ATOM 0 HG3 MET A 62 6.445 7.836 -3.770 1.00 0.00 H new ATOM 0 HE1 MET A 62 4.446 11.353 -1.753 1.00 0.00 H new ATOM 0 HE2 MET A 62 5.786 10.316 -1.208 1.00 0.00 H new ATOM 0 HE3 MET A 62 6.076 11.577 -2.430 1.00 0.00 H new ATOM 852 N ASN A 63 5.458 6.869 0.929 1.00 0.00 N ATOM 853 CA ASN A 63 5.564 7.337 2.300 1.00 0.00 C ATOM 854 C ASN A 63 6.872 6.825 2.909 1.00 0.00 C ATOM 855 O ASN A 63 7.606 7.584 3.539 1.00 0.00 O ATOM 856 CB ASN A 63 4.408 6.811 3.153 1.00 0.00 C ATOM 857 CG ASN A 63 3.625 7.964 3.785 1.00 0.00 C ATOM 858 OD1 ASN A 63 4.155 9.025 4.072 1.00 0.00 O ATOM 859 ND2 ASN A 63 2.338 7.697 3.985 1.00 0.00 N ATOM 0 H ASN A 63 4.534 6.527 0.666 1.00 0.00 H new ATOM 0 HA ASN A 63 5.536 8.427 2.287 1.00 0.00 H new ATOM 0 HB2 ASN A 63 3.741 6.208 2.536 1.00 0.00 H new ATOM 0 HB3 ASN A 63 4.796 6.158 3.935 1.00 0.00 H new ATOM 0 HD21 ASN A 63 1.730 8.402 4.402 1.00 0.00 H new ATOM 0 HD22 ASN A 63 1.959 6.788 3.721 1.00 0.00 H new ATOM 866 N TRP A 64 7.122 5.541 2.698 1.00 0.00 N ATOM 867 CA TRP A 64 8.328 4.919 3.218 1.00 0.00 C ATOM 868 C TRP A 64 9.532 5.635 2.603 1.00 0.00 C ATOM 869 O TRP A 64 10.490 5.960 3.303 1.00 0.00 O ATOM 870 CB TRP A 64 8.327 3.413 2.950 1.00 0.00 C ATOM 871 CG TRP A 64 9.557 2.683 3.495 1.00 0.00 C ATOM 872 CD1 TRP A 64 9.679 2.028 4.658 1.00 0.00 C ATOM 873 CD2 TRP A 64 10.841 2.561 2.848 1.00 0.00 C ATOM 874 NE1 TRP A 64 10.943 1.494 4.807 1.00 0.00 N ATOM 875 CE2 TRP A 64 11.672 1.828 3.671 1.00 0.00 C ATOM 876 CE3 TRP A 64 11.286 3.052 1.609 1.00 0.00 C ATOM 877 CZ2 TRP A 64 12.998 1.522 3.345 1.00 0.00 C ATOM 878 CZ3 TRP A 64 12.614 2.738 1.297 1.00 0.00 C ATOM 879 CH2 TRP A 64 13.463 2.001 2.115 1.00 0.00 C ATOM 0 H TRP A 64 6.510 4.915 2.174 1.00 0.00 H new ATOM 0 HA TRP A 64 8.379 5.022 4.302 1.00 0.00 H new ATOM 0 HB2 TRP A 64 7.432 2.976 3.393 1.00 0.00 H new ATOM 0 HB3 TRP A 64 8.265 3.246 1.875 1.00 0.00 H new ATOM 0 HD1 TRP A 64 8.888 1.930 5.387 1.00 0.00 H new ATOM 0 HE1 TRP A 64 11.280 0.954 5.604 1.00 0.00 H new ATOM 0 HE3 TRP A 64 10.653 3.627 0.949 1.00 0.00 H new ATOM 0 HZ2 TRP A 64 13.629 0.947 4.007 1.00 0.00 H new ATOM 0 HZ3 TRP A 64 13.006 3.093 0.355 1.00 0.00 H new ATOM 0 HH2 TRP A 64 14.477 1.799 1.803 1.00 0.00 H new ATOM 890 N LEU A 65 9.445 5.860 1.300 1.00 0.00 N ATOM 891 CA LEU A 65 10.515 6.532 0.583 1.00 0.00 C ATOM 892 C LEU A 65 10.748 7.913 1.198 1.00 0.00 C ATOM 893 O LEU A 65 11.890 8.329 1.385 1.00 0.00 O ATOM 894 CB LEU A 65 10.214 6.569 -0.917 1.00 0.00 C ATOM 895 CG LEU A 65 10.500 5.280 -1.691 1.00 0.00 C ATOM 896 CD1 LEU A 65 9.270 4.834 -2.484 1.00 0.00 C ATOM 897 CD2 LEU A 65 11.732 5.438 -2.584 1.00 0.00 C ATOM 0 H LEU A 65 8.649 5.589 0.722 1.00 0.00 H new ATOM 0 HA LEU A 65 11.448 5.977 0.684 1.00 0.00 H new ATOM 0 HB2 LEU A 65 9.163 6.823 -1.050 1.00 0.00 H new ATOM 0 HB3 LEU A 65 10.796 7.375 -1.364 1.00 0.00 H new ATOM 0 HG LEU A 65 10.724 4.492 -0.972 1.00 0.00 H new ATOM 0 HD11 LEU A 65 9.499 3.916 -3.025 1.00 0.00 H new ATOM 0 HD12 LEU A 65 8.441 4.654 -1.799 1.00 0.00 H new ATOM 0 HD13 LEU A 65 8.992 5.614 -3.193 1.00 0.00 H new ATOM 0 HD21 LEU A 65 11.913 4.508 -3.123 1.00 0.00 H new ATOM 0 HD22 LEU A 65 11.563 6.244 -3.298 1.00 0.00 H new ATOM 0 HD23 LEU A 65 12.600 5.675 -1.968 1.00 0.00 H new ATOM 909 N LEU A 66 9.646 8.586 1.496 1.00 0.00 N ATOM 910 CA LEU A 66 9.715 9.912 2.086 1.00 0.00 C ATOM 911 C LEU A 66 10.370 9.818 3.465 1.00 0.00 C ATOM 912 O LEU A 66 10.740 10.834 4.052 1.00 0.00 O ATOM 913 CB LEU A 66 8.330 10.562 2.106 1.00 0.00 C ATOM 914 CG LEU A 66 7.553 10.527 0.789 1.00 0.00 C ATOM 915 CD1 LEU A 66 6.196 11.217 0.934 1.00 0.00 C ATOM 916 CD2 LEU A 66 8.380 11.123 -0.352 1.00 0.00 C ATOM 0 H LEU A 66 8.700 8.238 1.340 1.00 0.00 H new ATOM 0 HA LEU A 66 10.340 10.567 1.479 1.00 0.00 H new ATOM 0 HB2 LEU A 66 7.731 10.069 2.872 1.00 0.00 H new ATOM 0 HB3 LEU A 66 8.443 11.603 2.410 1.00 0.00 H new ATOM 0 HG LEU A 66 7.359 9.485 0.535 1.00 0.00 H new ATOM 0 HD11 LEU A 66 5.664 11.178 -0.017 1.00 0.00 H new ATOM 0 HD12 LEU A 66 5.609 10.709 1.699 1.00 0.00 H new ATOM 0 HD13 LEU A 66 6.346 12.257 1.223 1.00 0.00 H new ATOM 0 HD21 LEU A 66 7.804 11.086 -1.277 1.00 0.00 H new ATOM 0 HD22 LEU A 66 8.627 12.159 -0.120 1.00 0.00 H new ATOM 0 HD23 LEU A 66 9.299 10.549 -0.473 1.00 0.00 H new ATOM 928 N SER A 67 10.495 8.588 3.944 1.00 0.00 N ATOM 929 CA SER A 67 11.099 8.348 5.243 1.00 0.00 C ATOM 930 C SER A 67 12.399 7.558 5.078 1.00 0.00 C ATOM 931 O SER A 67 13.152 7.389 6.035 1.00 0.00 O ATOM 932 CB SER A 67 10.137 7.600 6.168 1.00 0.00 C ATOM 933 OG SER A 67 9.675 8.423 7.236 1.00 0.00 O ATOM 0 H SER A 67 10.188 7.747 3.455 1.00 0.00 H new ATOM 0 HA SER A 67 11.323 9.312 5.699 1.00 0.00 H new ATOM 0 HB2 SER A 67 9.284 7.242 5.591 1.00 0.00 H new ATOM 0 HB3 SER A 67 10.637 6.722 6.577 1.00 0.00 H new ATOM 0 HG SER A 67 9.062 7.910 7.803 1.00 0.00 H new ATOM 939 N HIS A 68 12.621 7.095 3.856 1.00 0.00 N ATOM 940 CA HIS A 68 13.816 6.327 3.553 1.00 0.00 C ATOM 941 C HIS A 68 14.476 6.881 2.289 1.00 0.00 C ATOM 942 O HIS A 68 15.129 6.145 1.551 1.00 0.00 O ATOM 943 CB HIS A 68 13.491 4.835 3.447 1.00 0.00 C ATOM 944 CG HIS A 68 13.303 4.151 4.780 1.00 0.00 C ATOM 945 ND1 HIS A 68 14.077 3.079 5.189 1.00 0.00 N ATOM 946 CD2 HIS A 68 12.423 4.399 5.792 1.00 0.00 C ATOM 947 CE1 HIS A 68 13.671 2.705 6.393 1.00 0.00 C ATOM 948 NE2 HIS A 68 12.646 3.524 6.765 1.00 0.00 N ATOM 0 H HIS A 68 11.993 7.237 3.065 1.00 0.00 H new ATOM 0 HA HIS A 68 14.533 6.427 4.368 1.00 0.00 H new ATOM 0 HB2 HIS A 68 12.583 4.713 2.856 1.00 0.00 H new ATOM 0 HB3 HIS A 68 14.294 4.336 2.904 1.00 0.00 H new ATOM 0 HD1 HIS A 68 14.832 2.650 4.654 1.00 0.00 H new ATOM 0 HD2 HIS A 68 11.672 5.175 5.800 1.00 0.00 H new ATOM 0 HE1 HIS A 68 14.080 1.894 6.977 1.00 0.00 H new ATOM 956 N MET A 69 14.283 8.175 2.079 1.00 0.00 N ATOM 957 CA MET A 69 14.852 8.837 0.916 1.00 0.00 C ATOM 958 C MET A 69 16.318 9.202 1.156 1.00 0.00 C ATOM 959 O MET A 69 17.166 8.976 0.294 1.00 0.00 O ATOM 960 CB MET A 69 14.053 10.105 0.610 1.00 0.00 C ATOM 961 CG MET A 69 13.213 9.931 -0.657 1.00 0.00 C ATOM 962 SD MET A 69 14.151 10.444 -2.087 1.00 0.00 S ATOM 963 CE MET A 69 13.271 9.566 -3.367 1.00 0.00 C ATOM 0 H MET A 69 13.741 8.783 2.694 1.00 0.00 H new ATOM 0 HA MET A 69 14.802 8.152 0.070 1.00 0.00 H new ATOM 0 HB2 MET A 69 13.403 10.342 1.452 1.00 0.00 H new ATOM 0 HB3 MET A 69 14.734 10.947 0.487 1.00 0.00 H new ATOM 0 HG2 MET A 69 12.913 8.889 -0.764 1.00 0.00 H new ATOM 0 HG3 MET A 69 12.299 10.520 -0.581 1.00 0.00 H new ATOM 0 HE1 MET A 69 13.981 9.182 -4.099 1.00 0.00 H new ATOM 0 HE2 MET A 69 12.720 8.735 -2.926 1.00 0.00 H new ATOM 0 HE3 MET A 69 12.573 10.243 -3.859 1.00 0.00 H new ATOM 973 N ASP A 70 16.572 9.760 2.330 1.00 0.00 N ATOM 974 CA ASP A 70 17.921 10.158 2.694 1.00 0.00 C ATOM 975 C ASP A 70 18.510 9.127 3.658 1.00 0.00 C ATOM 976 O ASP A 70 18.916 9.470 4.767 1.00 0.00 O ATOM 977 CB ASP A 70 17.923 11.518 3.396 1.00 0.00 C ATOM 978 CG ASP A 70 19.200 12.340 3.209 1.00 0.00 C ATOM 979 OD1 ASP A 70 20.262 11.846 3.647 1.00 0.00 O ATOM 980 OD2 ASP A 70 19.085 13.443 2.634 1.00 0.00 O ATOM 0 H ASP A 70 15.866 9.946 3.042 1.00 0.00 H new ATOM 0 HA ASP A 70 18.512 10.223 1.780 1.00 0.00 H new ATOM 0 HB2 ASP A 70 17.077 12.100 3.030 1.00 0.00 H new ATOM 0 HB3 ASP A 70 17.764 11.360 4.463 1.00 0.00 H new ATOM 985 N ASP A 71 18.538 7.884 3.201 1.00 0.00 N ATOM 986 CA ASP A 71 19.071 6.801 4.009 1.00 0.00 C ATOM 987 C ASP A 71 20.149 6.061 3.215 1.00 0.00 C ATOM 988 O ASP A 71 20.149 6.088 1.985 1.00 0.00 O ATOM 989 CB ASP A 71 17.977 5.795 4.372 1.00 0.00 C ATOM 990 CG ASP A 71 17.436 5.914 5.798 1.00 0.00 C ATOM 991 OD1 ASP A 71 18.270 6.119 6.706 1.00 0.00 O ATOM 992 OD2 ASP A 71 16.200 5.798 5.948 1.00 0.00 O ATOM 0 H ASP A 71 18.200 7.603 2.281 1.00 0.00 H new ATOM 0 HA ASP A 71 19.482 7.232 4.922 1.00 0.00 H new ATOM 0 HB2 ASP A 71 17.148 5.915 3.674 1.00 0.00 H new ATOM 0 HB3 ASP A 71 18.369 4.788 4.231 1.00 0.00 H new ATOM 997 N PRO A 72 21.067 5.399 3.970 1.00 0.00 N ATOM 998 CA PRO A 72 22.148 4.653 3.350 1.00 0.00 C ATOM 999 C PRO A 72 21.638 3.338 2.757 1.00 0.00 C ATOM 1000 O PRO A 72 22.164 2.860 1.753 1.00 0.00 O ATOM 1001 CB PRO A 72 23.170 4.448 4.457 1.00 0.00 C ATOM 1002 CG PRO A 72 22.423 4.677 5.761 1.00 0.00 C ATOM 1003 CD PRO A 72 21.099 5.344 5.429 1.00 0.00 C ATOM 0 HA PRO A 72 22.593 5.181 2.507 1.00 0.00 H new ATOM 0 HB2 PRO A 72 23.591 3.443 4.419 1.00 0.00 H new ATOM 0 HB3 PRO A 72 24.001 5.146 4.355 1.00 0.00 H new ATOM 0 HG2 PRO A 72 22.255 3.731 6.276 1.00 0.00 H new ATOM 0 HG3 PRO A 72 23.009 5.305 6.431 1.00 0.00 H new ATOM 0 HD2 PRO A 72 20.258 4.773 5.822 1.00 0.00 H new ATOM 0 HD3 PRO A 72 21.038 6.341 5.864 1.00 0.00 H new ATOM 1011 N ASP A 73 20.618 2.791 3.402 1.00 0.00 N ATOM 1012 CA ASP A 73 20.031 1.541 2.951 1.00 0.00 C ATOM 1013 C ASP A 73 19.393 1.749 1.576 1.00 0.00 C ATOM 1014 O ASP A 73 19.459 0.871 0.718 1.00 0.00 O ATOM 1015 CB ASP A 73 18.938 1.068 3.912 1.00 0.00 C ATOM 1016 CG ASP A 73 19.218 1.335 5.392 1.00 0.00 C ATOM 1017 OD1 ASP A 73 19.507 2.508 5.713 1.00 0.00 O ATOM 1018 OD2 ASP A 73 19.138 0.359 6.170 1.00 0.00 O ATOM 0 H ASP A 73 20.183 3.191 4.234 1.00 0.00 H new ATOM 0 HA ASP A 73 20.823 0.793 2.908 1.00 0.00 H new ATOM 0 HB2 ASP A 73 18.001 1.555 3.641 1.00 0.00 H new ATOM 0 HB3 ASP A 73 18.792 -0.003 3.773 1.00 0.00 H new ATOM 1023 N ILE A 74 18.790 2.917 1.409 1.00 0.00 N ATOM 1024 CA ILE A 74 18.142 3.252 0.153 1.00 0.00 C ATOM 1025 C ILE A 74 19.083 2.920 -1.007 1.00 0.00 C ATOM 1026 O ILE A 74 18.634 2.677 -2.126 1.00 0.00 O ATOM 1027 CB ILE A 74 17.670 4.707 0.165 1.00 0.00 C ATOM 1028 CG1 ILE A 74 16.387 4.875 -0.653 1.00 0.00 C ATOM 1029 CG2 ILE A 74 18.779 5.647 -0.310 1.00 0.00 C ATOM 1030 CD1 ILE A 74 15.233 4.089 -0.030 1.00 0.00 C ATOM 0 H ILE A 74 18.737 3.643 2.123 1.00 0.00 H new ATOM 0 HA ILE A 74 17.243 2.651 0.016 1.00 0.00 H new ATOM 0 HB ILE A 74 17.434 4.981 1.193 1.00 0.00 H new ATOM 0 HG12 ILE A 74 16.123 5.931 -0.710 1.00 0.00 H new ATOM 0 HG13 ILE A 74 16.555 4.533 -1.674 1.00 0.00 H new ATOM 0 HG21 ILE A 74 18.417 6.675 -0.292 1.00 0.00 H new ATOM 0 HG22 ILE A 74 19.642 5.554 0.350 1.00 0.00 H new ATOM 0 HG23 ILE A 74 19.069 5.383 -1.327 1.00 0.00 H new ATOM 0 HD11 ILE A 74 14.334 4.226 -0.631 1.00 0.00 H new ATOM 0 HD12 ILE A 74 15.490 3.030 0.003 1.00 0.00 H new ATOM 0 HD13 ILE A 74 15.052 4.450 0.982 1.00 0.00 H new ATOM 1042 N ASP A 75 20.372 2.920 -0.699 1.00 0.00 N ATOM 1043 CA ASP A 75 21.381 2.622 -1.701 1.00 0.00 C ATOM 1044 C ASP A 75 21.676 1.121 -1.691 1.00 0.00 C ATOM 1045 O ASP A 75 21.933 0.528 -2.737 1.00 0.00 O ATOM 1046 CB ASP A 75 22.686 3.363 -1.407 1.00 0.00 C ATOM 1047 CG ASP A 75 23.140 4.333 -2.499 1.00 0.00 C ATOM 1048 OD1 ASP A 75 22.416 5.330 -2.710 1.00 0.00 O ATOM 1049 OD2 ASP A 75 24.201 4.056 -3.100 1.00 0.00 O ATOM 0 H ASP A 75 20.741 3.122 0.230 1.00 0.00 H new ATOM 0 HA ASP A 75 20.997 2.940 -2.670 1.00 0.00 H new ATOM 0 HB2 ASP A 75 22.569 3.917 -0.476 1.00 0.00 H new ATOM 0 HB3 ASP A 75 23.474 2.628 -1.244 1.00 0.00 H new ATOM 1054 N ALA A 76 21.631 0.550 -0.496 1.00 0.00 N ATOM 1055 CA ALA A 76 21.891 -0.870 -0.335 1.00 0.00 C ATOM 1056 C ALA A 76 20.967 -1.662 -1.264 1.00 0.00 C ATOM 1057 O ALA A 76 19.838 -1.249 -1.521 1.00 0.00 O ATOM 1058 CB ALA A 76 21.712 -1.259 1.134 1.00 0.00 C ATOM 0 H ALA A 76 21.418 1.045 0.370 1.00 0.00 H new ATOM 0 HA ALA A 76 22.919 -1.105 -0.612 1.00 0.00 H new ATOM 0 HB1 ALA A 76 21.907 -2.325 1.255 1.00 0.00 H new ATOM 0 HB2 ALA A 76 22.410 -0.690 1.749 1.00 0.00 H new ATOM 0 HB3 ALA A 76 20.691 -1.039 1.447 1.00 0.00 H new ATOM 1064 N PRO A 77 21.496 -2.815 -1.754 1.00 0.00 N ATOM 1065 CA PRO A 77 20.732 -3.668 -2.648 1.00 0.00 C ATOM 1066 C PRO A 77 19.660 -4.445 -1.882 1.00 0.00 C ATOM 1067 O PRO A 77 19.799 -4.684 -0.684 1.00 0.00 O ATOM 1068 CB PRO A 77 21.763 -4.570 -3.307 1.00 0.00 C ATOM 1069 CG PRO A 77 22.997 -4.509 -2.422 1.00 0.00 C ATOM 1070 CD PRO A 77 22.831 -3.335 -1.471 1.00 0.00 C ATOM 0 HA PRO A 77 20.179 -3.103 -3.398 1.00 0.00 H new ATOM 0 HB2 PRO A 77 21.392 -5.592 -3.390 1.00 0.00 H new ATOM 0 HB3 PRO A 77 21.990 -4.230 -4.318 1.00 0.00 H new ATOM 0 HG2 PRO A 77 23.113 -5.438 -1.864 1.00 0.00 H new ATOM 0 HG3 PRO A 77 23.895 -4.386 -3.027 1.00 0.00 H new ATOM 0 HD2 PRO A 77 22.921 -3.651 -0.432 1.00 0.00 H new ATOM 0 HD3 PRO A 77 23.596 -2.577 -1.641 1.00 0.00 H new ATOM 1078 N ILE A 78 18.614 -4.817 -2.606 1.00 0.00 N ATOM 1079 CA ILE A 78 17.519 -5.562 -2.009 1.00 0.00 C ATOM 1080 C ILE A 78 17.987 -6.984 -1.693 1.00 0.00 C ATOM 1081 O ILE A 78 17.769 -7.482 -0.590 1.00 0.00 O ATOM 1082 CB ILE A 78 16.282 -5.507 -2.907 1.00 0.00 C ATOM 1083 CG1 ILE A 78 15.523 -4.192 -2.717 1.00 0.00 C ATOM 1084 CG2 ILE A 78 15.384 -6.725 -2.679 1.00 0.00 C ATOM 1085 CD1 ILE A 78 14.556 -3.944 -3.876 1.00 0.00 C ATOM 0 H ILE A 78 18.502 -4.616 -3.600 1.00 0.00 H new ATOM 0 HA ILE A 78 17.220 -5.108 -1.064 1.00 0.00 H new ATOM 0 HB ILE A 78 16.613 -5.540 -3.945 1.00 0.00 H new ATOM 0 HG12 ILE A 78 14.971 -4.219 -1.778 1.00 0.00 H new ATOM 0 HG13 ILE A 78 16.231 -3.366 -2.647 1.00 0.00 H new ATOM 0 HG21 ILE A 78 14.512 -6.661 -3.330 1.00 0.00 H new ATOM 0 HG22 ILE A 78 15.940 -7.635 -2.906 1.00 0.00 H new ATOM 0 HG23 ILE A 78 15.059 -6.748 -1.639 1.00 0.00 H new ATOM 0 HD11 ILE A 78 14.030 -3.003 -3.716 1.00 0.00 H new ATOM 0 HD12 ILE A 78 15.114 -3.893 -4.811 1.00 0.00 H new ATOM 0 HD13 ILE A 78 13.834 -4.759 -3.928 1.00 0.00 H new