USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 314 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 39 MET CE :methyl 151:sc= -3.56! (180deg=-4.27!) USER MOD Set 1.2: A 61 MET CE :methyl -119:sc= -0.184 (180deg=0) USER MOD Single : A 35 GLN :FLIP amide:sc= -0.542 F(o=-1.6,f=-0.54) USER MOD Single : A 37 THR OG1 : rot -18:sc= -1.1 USER MOD Single : A 44 ASN : amide:sc= -2.9 K(o=-2.9,f=-4.7!) USER MOD Single : A 47 THR OG1 : rot 180:sc=-0.00466 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 GLN : amide:sc= -2.91 X(o=-2.9,f=-2.5) USER MOD Single : A 53 ASN : amide:sc= -3.71! C(o=-3.7!,f=-11!) USER MOD Single : A 54 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.0037) USER MOD Single : A 55 MET CE :methyl -117:sc= -4.56! (180deg=-8.38!) USER MOD Single : A 56 SER OG : rot 150:sc= 0 USER MOD Single : A 59 GLN : amide:sc= -0.0357 X(o=-0.036,f=-0.39) USER MOD Single : A 67 HIS : no HD1:sc= -5.11 K(o=-5.1,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 377 N VAL A 28 12.223 -5.710 6.149 1.00 0.00 N ATOM 378 CA VAL A 28 10.967 -5.601 5.425 1.00 0.00 C ATOM 379 C VAL A 28 10.678 -6.924 4.713 1.00 0.00 C ATOM 380 O VAL A 28 11.549 -7.788 4.624 1.00 0.00 O ATOM 381 CB VAL A 28 11.015 -4.406 4.470 1.00 0.00 C ATOM 382 CG1 VAL A 28 9.657 -4.185 3.801 1.00 0.00 C ATOM 383 CG2 VAL A 28 11.481 -3.143 5.197 1.00 0.00 C ATOM 0 HA VAL A 28 10.143 -5.416 6.114 1.00 0.00 H new ATOM 0 HB VAL A 28 11.741 -4.629 3.688 1.00 0.00 H new ATOM 0 HG11 VAL A 28 9.718 -3.330 3.127 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.381 -5.074 3.234 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.903 -3.993 4.564 1.00 0.00 H new ATOM 0 HG21 VAL A 28 11.507 -2.308 4.496 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.790 -2.915 6.009 1.00 0.00 H new ATOM 0 HG23 VAL A 28 12.479 -3.305 5.605 1.00 0.00 H new ATOM 393 N ASP A 29 9.453 -7.041 4.223 1.00 0.00 N ATOM 394 CA ASP A 29 9.038 -8.244 3.522 1.00 0.00 C ATOM 395 C ASP A 29 9.403 -8.117 2.041 1.00 0.00 C ATOM 396 O ASP A 29 9.165 -7.078 1.426 1.00 0.00 O ATOM 397 CB ASP A 29 7.525 -8.444 3.620 1.00 0.00 C ATOM 398 CG ASP A 29 7.061 -9.901 3.564 1.00 0.00 C ATOM 399 OD1 ASP A 29 7.830 -10.761 4.046 1.00 0.00 O ATOM 400 OD2 ASP A 29 5.948 -10.123 3.040 1.00 0.00 O ATOM 0 H ASP A 29 8.734 -6.322 4.298 1.00 0.00 H new ATOM 0 HA ASP A 29 9.544 -9.093 3.980 1.00 0.00 H new ATOM 0 HB2 ASP A 29 7.175 -8.002 4.553 1.00 0.00 H new ATOM 0 HB3 ASP A 29 7.048 -7.895 2.808 1.00 0.00 H new ATOM 405 N GLU A 30 9.976 -9.188 1.512 1.00 0.00 N ATOM 406 CA GLU A 30 10.376 -9.210 0.115 1.00 0.00 C ATOM 407 C GLU A 30 9.198 -9.627 -0.768 1.00 0.00 C ATOM 408 O GLU A 30 9.047 -9.130 -1.883 1.00 0.00 O ATOM 409 CB GLU A 30 11.576 -10.135 -0.097 1.00 0.00 C ATOM 410 CG GLU A 30 11.165 -11.603 0.031 1.00 0.00 C ATOM 411 CD GLU A 30 12.334 -12.458 0.525 1.00 0.00 C ATOM 412 OE1 GLU A 30 13.202 -12.773 -0.317 1.00 0.00 O ATOM 413 OE2 GLU A 30 12.332 -12.778 1.733 1.00 0.00 O ATOM 0 H GLU A 30 10.173 -10.047 2.026 1.00 0.00 H new ATOM 0 HA GLU A 30 10.680 -8.203 -0.172 1.00 0.00 H new ATOM 0 HB2 GLU A 30 12.006 -9.959 -1.083 1.00 0.00 H new ATOM 0 HB3 GLU A 30 12.351 -9.905 0.635 1.00 0.00 H new ATOM 0 HG2 GLU A 30 10.327 -11.691 0.723 1.00 0.00 H new ATOM 0 HG3 GLU A 30 10.821 -11.974 -0.935 1.00 0.00 H new ATOM 420 N ALA A 31 8.394 -10.536 -0.236 1.00 0.00 N ATOM 421 CA ALA A 31 7.235 -11.026 -0.962 1.00 0.00 C ATOM 422 C ALA A 31 6.344 -9.844 -1.350 1.00 0.00 C ATOM 423 O ALA A 31 5.939 -9.720 -2.505 1.00 0.00 O ATOM 424 CB ALA A 31 6.495 -12.057 -0.108 1.00 0.00 C ATOM 0 H ALA A 31 8.522 -10.946 0.689 1.00 0.00 H new ATOM 0 HA ALA A 31 7.542 -11.524 -1.882 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.626 -12.424 -0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 31 7.162 -12.890 0.116 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.170 -11.592 0.823 1.00 0.00 H new ATOM 430 N ALA A 32 6.066 -9.005 -0.363 1.00 0.00 N ATOM 431 CA ALA A 32 5.230 -7.837 -0.586 1.00 0.00 C ATOM 432 C ALA A 32 5.961 -6.863 -1.512 1.00 0.00 C ATOM 433 O ALA A 32 5.425 -6.459 -2.542 1.00 0.00 O ATOM 434 CB ALA A 32 4.868 -7.204 0.759 1.00 0.00 C ATOM 0 H ALA A 32 6.405 -9.111 0.593 1.00 0.00 H new ATOM 0 HA ALA A 32 4.297 -8.119 -1.074 1.00 0.00 H new ATOM 0 HB1 ALA A 32 4.241 -6.328 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 32 4.326 -7.928 1.367 1.00 0.00 H new ATOM 0 HB3 ALA A 32 5.779 -6.905 1.277 1.00 0.00 H new ATOM 440 N LEU A 33 7.175 -6.512 -1.110 1.00 0.00 N ATOM 441 CA LEU A 33 7.984 -5.593 -1.891 1.00 0.00 C ATOM 442 C LEU A 33 7.870 -5.951 -3.374 1.00 0.00 C ATOM 443 O LEU A 33 7.534 -5.101 -4.197 1.00 0.00 O ATOM 444 CB LEU A 33 9.424 -5.574 -1.373 1.00 0.00 C ATOM 445 CG LEU A 33 10.395 -4.660 -2.123 1.00 0.00 C ATOM 446 CD1 LEU A 33 9.916 -3.208 -2.094 1.00 0.00 C ATOM 447 CD2 LEU A 33 11.817 -4.806 -1.578 1.00 0.00 C ATOM 0 H LEU A 33 7.617 -6.848 -0.254 1.00 0.00 H new ATOM 0 HA LEU A 33 7.615 -4.573 -1.780 1.00 0.00 H new ATOM 0 HB2 LEU A 33 9.408 -5.273 -0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 33 9.814 -6.591 -1.406 1.00 0.00 H new ATOM 0 HG LEU A 33 10.417 -4.970 -3.168 1.00 0.00 H new ATOM 0 HD11 LEU A 33 10.625 -2.580 -2.634 1.00 0.00 H new ATOM 0 HD12 LEU A 33 8.936 -3.139 -2.566 1.00 0.00 H new ATOM 0 HD13 LEU A 33 9.845 -2.869 -1.061 1.00 0.00 H new ATOM 0 HD21 LEU A 33 12.487 -4.146 -2.128 1.00 0.00 H new ATOM 0 HD22 LEU A 33 11.831 -4.539 -0.521 1.00 0.00 H new ATOM 0 HD23 LEU A 33 12.147 -5.838 -1.695 1.00 0.00 H new ATOM 459 N ARG A 34 8.154 -7.211 -3.669 1.00 0.00 N ATOM 460 CA ARG A 34 8.087 -7.692 -5.039 1.00 0.00 C ATOM 461 C ARG A 34 6.743 -7.320 -5.667 1.00 0.00 C ATOM 462 O ARG A 34 6.697 -6.791 -6.776 1.00 0.00 O ATOM 463 CB ARG A 34 8.268 -9.210 -5.098 1.00 0.00 C ATOM 464 CG ARG A 34 9.591 -9.579 -5.772 1.00 0.00 C ATOM 465 CD ARG A 34 10.769 -9.367 -4.819 1.00 0.00 C ATOM 466 NE ARG A 34 12.024 -9.826 -5.455 1.00 0.00 N ATOM 467 CZ ARG A 34 13.233 -9.730 -4.887 1.00 0.00 C ATOM 468 NH1 ARG A 34 13.359 -9.190 -3.667 1.00 0.00 N ATOM 469 NH2 ARG A 34 14.317 -10.173 -5.538 1.00 0.00 N ATOM 0 H ARG A 34 8.431 -7.913 -2.983 1.00 0.00 H new ATOM 0 HA ARG A 34 8.895 -7.219 -5.597 1.00 0.00 H new ATOM 0 HB2 ARG A 34 8.242 -9.622 -4.089 1.00 0.00 H new ATOM 0 HB3 ARG A 34 7.439 -9.658 -5.646 1.00 0.00 H new ATOM 0 HG2 ARG A 34 9.562 -10.620 -6.094 1.00 0.00 H new ATOM 0 HG3 ARG A 34 9.729 -8.973 -6.667 1.00 0.00 H new ATOM 0 HD2 ARG A 34 10.850 -8.312 -4.556 1.00 0.00 H new ATOM 0 HD3 ARG A 34 10.600 -9.914 -3.892 1.00 0.00 H new ATOM 0 HE ARG A 34 11.964 -10.242 -6.385 1.00 0.00 H new ATOM 0 HH11 ARG A 34 12.534 -8.852 -3.171 1.00 0.00 H new ATOM 0 HH12 ARG A 34 14.280 -9.117 -3.234 1.00 0.00 H new ATOM 0 HH21 ARG A 34 14.222 -10.584 -6.467 1.00 0.00 H new ATOM 0 HH22 ARG A 34 15.238 -10.100 -5.105 1.00 0.00 H new ATOM 483 N GLN A 35 5.681 -7.611 -4.930 1.00 0.00 N ATOM 484 CA GLN A 35 4.339 -7.314 -5.401 1.00 0.00 C ATOM 485 C GLN A 35 4.260 -5.872 -5.905 1.00 0.00 C ATOM 486 O GLN A 35 3.794 -5.623 -7.015 1.00 0.00 O ATOM 487 CB GLN A 35 3.304 -7.568 -4.303 1.00 0.00 C ATOM 488 CG GLN A 35 3.371 -9.015 -3.810 1.00 0.00 C ATOM 489 CD GLN A 35 2.021 -9.715 -3.978 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.504 -10.175 -2.842 1.00 0.00 O flip ATOM 491 NE2 GLN A 35 1.483 -9.829 -5.068 1.00 0.00 N flip ATOM 0 H GLN A 35 5.723 -8.049 -4.010 1.00 0.00 H new ATOM 0 HA GLN A 35 4.111 -7.982 -6.232 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.479 -6.888 -3.469 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.305 -7.356 -4.684 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.137 -9.557 -4.365 1.00 0.00 H new ATOM 0 HG3 GLN A 35 3.665 -9.032 -2.761 1.00 0.00 H new ATOM 0 HE21 GLN A 35 1.935 -9.453 -5.902 1.00 0.00 H new ATOM 0 HE22 GLN A 35 0.582 -10.301 -5.145 1.00 0.00 H new ATOM 500 N LEU A 36 4.724 -4.959 -5.064 1.00 0.00 N ATOM 501 CA LEU A 36 4.713 -3.548 -5.411 1.00 0.00 C ATOM 502 C LEU A 36 5.641 -3.312 -6.604 1.00 0.00 C ATOM 503 O LEU A 36 5.187 -2.941 -7.685 1.00 0.00 O ATOM 504 CB LEU A 36 5.053 -2.693 -4.188 1.00 0.00 C ATOM 505 CG LEU A 36 3.993 -2.646 -3.086 1.00 0.00 C ATOM 506 CD1 LEU A 36 4.623 -2.310 -1.733 1.00 0.00 C ATOM 507 CD2 LEU A 36 2.866 -1.677 -3.450 1.00 0.00 C ATOM 0 H LEU A 36 5.110 -5.169 -4.143 1.00 0.00 H new ATOM 0 HA LEU A 36 3.714 -3.240 -5.719 1.00 0.00 H new ATOM 0 HB2 LEU A 36 5.981 -3.066 -3.756 1.00 0.00 H new ATOM 0 HB3 LEU A 36 5.245 -1.674 -4.524 1.00 0.00 H new ATOM 0 HG LEU A 36 3.549 -3.637 -2.997 1.00 0.00 H new ATOM 0 HD11 LEU A 36 3.848 -2.283 -0.967 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.360 -3.071 -1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 36 5.110 -1.337 -1.790 1.00 0.00 H new ATOM 0 HD21 LEU A 36 2.126 -1.663 -2.650 1.00 0.00 H new ATOM 0 HD22 LEU A 36 3.276 -0.676 -3.583 1.00 0.00 H new ATOM 0 HD23 LEU A 36 2.392 -2.001 -4.377 1.00 0.00 H new ATOM 519 N THR A 37 6.925 -3.537 -6.367 1.00 0.00 N ATOM 520 CA THR A 37 7.922 -3.354 -7.408 1.00 0.00 C ATOM 521 C THR A 37 7.441 -3.976 -8.721 1.00 0.00 C ATOM 522 O THR A 37 7.738 -3.464 -9.800 1.00 0.00 O ATOM 523 CB THR A 37 9.243 -3.940 -6.907 1.00 0.00 C ATOM 524 OG1 THR A 37 8.965 -5.327 -6.736 1.00 0.00 O ATOM 525 CG2 THR A 37 9.602 -3.456 -5.500 1.00 0.00 C ATOM 0 H THR A 37 7.298 -3.845 -5.469 1.00 0.00 H new ATOM 0 HA THR A 37 8.080 -2.297 -7.623 1.00 0.00 H new ATOM 0 HB THR A 37 10.043 -3.674 -7.598 1.00 0.00 H new ATOM 0 HG1 THR A 37 7.996 -5.463 -6.693 1.00 0.00 H new ATOM 0 HG21 THR A 37 10.548 -3.902 -5.192 1.00 0.00 H new ATOM 0 HG22 THR A 37 9.696 -2.370 -5.502 1.00 0.00 H new ATOM 0 HG23 THR A 37 8.818 -3.751 -4.803 1.00 0.00 H new ATOM 533 N GLU A 38 6.707 -5.071 -8.587 1.00 0.00 N ATOM 534 CA GLU A 38 6.183 -5.767 -9.749 1.00 0.00 C ATOM 535 C GLU A 38 5.117 -4.916 -10.442 1.00 0.00 C ATOM 536 O GLU A 38 5.045 -4.884 -11.670 1.00 0.00 O ATOM 537 CB GLU A 38 5.623 -7.137 -9.361 1.00 0.00 C ATOM 538 CG GLU A 38 6.749 -8.152 -9.157 1.00 0.00 C ATOM 539 CD GLU A 38 7.000 -8.956 -10.435 1.00 0.00 C ATOM 540 OE1 GLU A 38 7.771 -8.453 -11.280 1.00 0.00 O ATOM 541 OE2 GLU A 38 6.414 -10.056 -10.538 1.00 0.00 O ATOM 0 H GLU A 38 6.463 -5.493 -7.691 1.00 0.00 H new ATOM 0 HA GLU A 38 7.002 -5.930 -10.450 1.00 0.00 H new ATOM 0 HB2 GLU A 38 5.038 -7.049 -8.446 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.946 -7.491 -10.139 1.00 0.00 H new ATOM 0 HG2 GLU A 38 7.662 -7.634 -8.864 1.00 0.00 H new ATOM 0 HG3 GLU A 38 6.491 -8.828 -8.342 1.00 0.00 H new ATOM 548 N MET A 39 4.316 -4.247 -9.625 1.00 0.00 N ATOM 549 CA MET A 39 3.258 -3.398 -10.145 1.00 0.00 C ATOM 550 C MET A 39 3.836 -2.221 -10.933 1.00 0.00 C ATOM 551 O MET A 39 3.593 -2.093 -12.132 1.00 0.00 O ATOM 552 CB MET A 39 2.412 -2.869 -8.985 1.00 0.00 C ATOM 553 CG MET A 39 1.292 -3.849 -8.631 1.00 0.00 C ATOM 554 SD MET A 39 -0.294 -3.131 -9.023 1.00 0.00 S ATOM 555 CE MET A 39 -0.400 -1.893 -7.742 1.00 0.00 C ATOM 0 H MET A 39 4.379 -4.276 -8.607 1.00 0.00 H new ATOM 0 HA MET A 39 2.639 -3.992 -10.817 1.00 0.00 H new ATOM 0 HB2 MET A 39 3.046 -2.705 -8.113 1.00 0.00 H new ATOM 0 HB3 MET A 39 1.984 -1.903 -9.254 1.00 0.00 H new ATOM 0 HG2 MET A 39 1.425 -4.780 -9.182 1.00 0.00 H new ATOM 0 HG3 MET A 39 1.336 -4.097 -7.570 1.00 0.00 H new ATOM 0 HE1 MET A 39 -1.000 -1.054 -8.095 1.00 0.00 H new ATOM 0 HE2 MET A 39 -0.866 -2.325 -6.856 1.00 0.00 H new ATOM 0 HE3 MET A 39 0.601 -1.542 -7.491 1.00 0.00 H new ATOM 565 N GLY A 40 4.591 -1.391 -10.228 1.00 0.00 N ATOM 566 CA GLY A 40 5.206 -0.230 -10.847 1.00 0.00 C ATOM 567 C GLY A 40 5.560 0.827 -9.799 1.00 0.00 C ATOM 568 O GLY A 40 5.100 1.965 -9.880 1.00 0.00 O ATOM 0 H GLY A 40 4.791 -1.500 -9.234 1.00 0.00 H new ATOM 0 HA2 GLY A 40 6.106 -0.533 -11.382 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.526 0.197 -11.584 1.00 0.00 H new ATOM 572 N PHE A 41 6.373 0.413 -8.838 1.00 0.00 N ATOM 573 CA PHE A 41 6.794 1.310 -7.775 1.00 0.00 C ATOM 574 C PHE A 41 8.262 1.080 -7.412 1.00 0.00 C ATOM 575 O PHE A 41 8.778 -0.025 -7.571 1.00 0.00 O ATOM 576 CB PHE A 41 5.924 0.998 -6.556 1.00 0.00 C ATOM 577 CG PHE A 41 4.451 1.375 -6.729 1.00 0.00 C ATOM 578 CD1 PHE A 41 4.105 2.667 -6.976 1.00 0.00 C ATOM 579 CD2 PHE A 41 3.488 0.420 -6.635 1.00 0.00 C ATOM 580 CE1 PHE A 41 2.738 3.018 -7.137 1.00 0.00 C ATOM 581 CE2 PHE A 41 2.122 0.770 -6.795 1.00 0.00 C ATOM 582 CZ PHE A 41 1.775 2.062 -7.043 1.00 0.00 C ATOM 0 H PHE A 41 6.751 -0.532 -8.773 1.00 0.00 H new ATOM 0 HA PHE A 41 6.686 2.346 -8.098 1.00 0.00 H new ATOM 0 HB2 PHE A 41 5.992 -0.068 -6.337 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.325 1.527 -5.692 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.870 3.426 -7.050 1.00 0.00 H new ATOM 0 HD2 PHE A 41 3.763 -0.606 -6.438 1.00 0.00 H new ATOM 0 HE1 PHE A 41 2.463 4.044 -7.334 1.00 0.00 H new ATOM 0 HE2 PHE A 41 1.358 0.011 -6.720 1.00 0.00 H new ATOM 0 HZ PHE A 41 0.736 2.328 -7.165 1.00 0.00 H new ATOM 592 N PRO A 42 8.909 2.169 -6.917 1.00 0.00 N ATOM 593 CA PRO A 42 10.308 2.096 -6.530 1.00 0.00 C ATOM 594 C PRO A 42 10.471 1.353 -5.203 1.00 0.00 C ATOM 595 O PRO A 42 9.620 1.457 -4.320 1.00 0.00 O ATOM 596 CB PRO A 42 10.773 3.542 -6.463 1.00 0.00 C ATOM 597 CG PRO A 42 9.511 4.382 -6.360 1.00 0.00 C ATOM 598 CD PRO A 42 8.329 3.493 -6.715 1.00 0.00 C ATOM 0 HA PRO A 42 10.912 1.530 -7.239 1.00 0.00 H new ATOM 0 HB2 PRO A 42 11.421 3.704 -5.602 1.00 0.00 H new ATOM 0 HB3 PRO A 42 11.348 3.809 -7.350 1.00 0.00 H new ATOM 0 HG2 PRO A 42 9.399 4.781 -5.352 1.00 0.00 H new ATOM 0 HG3 PRO A 42 9.564 5.235 -7.036 1.00 0.00 H new ATOM 0 HD2 PRO A 42 7.587 3.483 -5.916 1.00 0.00 H new ATOM 0 HD3 PRO A 42 7.824 3.846 -7.614 1.00 0.00 H new ATOM 606 N GLU A 43 11.571 0.621 -5.103 1.00 0.00 N ATOM 607 CA GLU A 43 11.857 -0.139 -3.898 1.00 0.00 C ATOM 608 C GLU A 43 11.879 0.786 -2.679 1.00 0.00 C ATOM 609 O GLU A 43 11.117 0.592 -1.734 1.00 0.00 O ATOM 610 CB GLU A 43 13.176 -0.903 -4.031 1.00 0.00 C ATOM 611 CG GLU A 43 13.039 -2.330 -3.498 1.00 0.00 C ATOM 612 CD GLU A 43 14.295 -2.752 -2.732 1.00 0.00 C ATOM 613 OE1 GLU A 43 14.878 -1.868 -2.068 1.00 0.00 O ATOM 614 OE2 GLU A 43 14.643 -3.949 -2.827 1.00 0.00 O ATOM 0 H GLU A 43 12.275 0.538 -5.837 1.00 0.00 H new ATOM 0 HA GLU A 43 11.063 -0.873 -3.758 1.00 0.00 H new ATOM 0 HB2 GLU A 43 13.481 -0.929 -5.077 1.00 0.00 H new ATOM 0 HB3 GLU A 43 13.960 -0.380 -3.483 1.00 0.00 H new ATOM 0 HG2 GLU A 43 12.170 -2.396 -2.843 1.00 0.00 H new ATOM 0 HG3 GLU A 43 12.866 -3.017 -4.327 1.00 0.00 H new ATOM 621 N ASN A 44 12.762 1.772 -2.742 1.00 0.00 N ATOM 622 CA ASN A 44 12.894 2.728 -1.655 1.00 0.00 C ATOM 623 C ASN A 44 11.504 3.095 -1.133 1.00 0.00 C ATOM 624 O ASN A 44 11.272 3.102 0.075 1.00 0.00 O ATOM 625 CB ASN A 44 13.574 4.013 -2.132 1.00 0.00 C ATOM 626 CG ASN A 44 13.066 4.422 -3.516 1.00 0.00 C ATOM 627 OD1 ASN A 44 13.446 3.868 -4.534 1.00 0.00 O ATOM 628 ND2 ASN A 44 12.187 5.420 -3.496 1.00 0.00 N ATOM 0 H ASN A 44 13.393 1.930 -3.528 1.00 0.00 H new ATOM 0 HA ASN A 44 13.498 2.268 -0.873 1.00 0.00 H new ATOM 0 HB2 ASN A 44 13.384 4.815 -1.419 1.00 0.00 H new ATOM 0 HB3 ASN A 44 14.654 3.866 -2.166 1.00 0.00 H new ATOM 0 HD21 ASN A 44 11.788 5.766 -4.369 1.00 0.00 H new ATOM 0 HD22 ASN A 44 11.912 5.839 -2.608 1.00 0.00 H new ATOM 635 N ARG A 45 10.614 3.391 -2.069 1.00 0.00 N ATOM 636 CA ARG A 45 9.253 3.758 -1.718 1.00 0.00 C ATOM 637 C ARG A 45 8.501 2.545 -1.167 1.00 0.00 C ATOM 638 O ARG A 45 8.175 2.499 0.018 1.00 0.00 O ATOM 639 CB ARG A 45 8.500 4.308 -2.932 1.00 0.00 C ATOM 640 CG ARG A 45 8.880 5.765 -3.199 1.00 0.00 C ATOM 641 CD ARG A 45 7.977 6.380 -4.271 1.00 0.00 C ATOM 642 NE ARG A 45 8.795 7.119 -5.258 1.00 0.00 N ATOM 643 CZ ARG A 45 8.381 7.429 -6.494 1.00 0.00 C ATOM 644 NH1 ARG A 45 7.158 7.064 -6.903 1.00 0.00 N ATOM 645 NH2 ARG A 45 9.191 8.102 -7.323 1.00 0.00 N ATOM 0 H ARG A 45 10.809 3.384 -3.070 1.00 0.00 H new ATOM 0 HA ARG A 45 9.306 4.534 -0.955 1.00 0.00 H new ATOM 0 HB2 ARG A 45 8.727 3.703 -3.810 1.00 0.00 H new ATOM 0 HB3 ARG A 45 7.426 4.234 -2.762 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.799 6.340 -2.277 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.920 5.820 -3.519 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.408 5.597 -4.772 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.255 7.053 -3.808 1.00 0.00 H new ATOM 0 HE ARG A 45 9.732 7.411 -4.980 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.542 6.550 -6.273 1.00 0.00 H new ATOM 0 HH12 ARG A 45 6.843 7.300 -7.844 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.123 8.378 -7.013 1.00 0.00 H new ATOM 0 HH22 ARG A 45 8.876 8.338 -8.264 1.00 0.00 H new ATOM 659 N ALA A 46 8.248 1.593 -2.053 1.00 0.00 N ATOM 660 CA ALA A 46 7.541 0.383 -1.669 1.00 0.00 C ATOM 661 C ALA A 46 8.020 -0.067 -0.288 1.00 0.00 C ATOM 662 O ALA A 46 7.209 -0.351 0.592 1.00 0.00 O ATOM 663 CB ALA A 46 7.752 -0.692 -2.738 1.00 0.00 C ATOM 0 H ALA A 46 8.520 1.635 -3.035 1.00 0.00 H new ATOM 0 HA ALA A 46 6.469 0.570 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.222 -1.600 -2.451 1.00 0.00 H new ATOM 0 HB2 ALA A 46 7.368 -0.335 -3.694 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.816 -0.908 -2.832 1.00 0.00 H new ATOM 669 N THR A 47 9.336 -0.117 -0.140 1.00 0.00 N ATOM 670 CA THR A 47 9.933 -0.527 1.120 1.00 0.00 C ATOM 671 C THR A 47 9.473 0.393 2.252 1.00 0.00 C ATOM 672 O THR A 47 8.817 -0.054 3.192 1.00 0.00 O ATOM 673 CB THR A 47 11.452 -0.553 0.937 1.00 0.00 C ATOM 674 OG1 THR A 47 11.706 -1.815 0.324 1.00 0.00 O ATOM 675 CG2 THR A 47 12.200 -0.628 2.269 1.00 0.00 C ATOM 0 H THR A 47 10.006 0.120 -0.872 1.00 0.00 H new ATOM 0 HA THR A 47 9.608 -1.528 1.405 1.00 0.00 H new ATOM 0 HB THR A 47 11.768 0.337 0.393 1.00 0.00 H new ATOM 0 HG1 THR A 47 12.668 -1.915 0.167 1.00 0.00 H new ATOM 0 HG21 THR A 47 13.274 -0.644 2.083 1.00 0.00 H new ATOM 0 HG22 THR A 47 11.950 0.242 2.876 1.00 0.00 H new ATOM 0 HG23 THR A 47 11.910 -1.536 2.798 1.00 0.00 H new ATOM 683 N LYS A 48 9.835 1.661 2.125 1.00 0.00 N ATOM 684 CA LYS A 48 9.468 2.648 3.127 1.00 0.00 C ATOM 685 C LYS A 48 7.961 2.575 3.380 1.00 0.00 C ATOM 686 O LYS A 48 7.527 2.368 4.512 1.00 0.00 O ATOM 687 CB LYS A 48 9.955 4.038 2.713 1.00 0.00 C ATOM 688 CG LYS A 48 9.086 5.132 3.337 1.00 0.00 C ATOM 689 CD LYS A 48 9.510 6.517 2.843 1.00 0.00 C ATOM 690 CE LYS A 48 9.304 7.573 3.931 1.00 0.00 C ATOM 691 NZ LYS A 48 10.531 7.726 4.744 1.00 0.00 N ATOM 0 H LYS A 48 10.379 2.028 1.344 1.00 0.00 H new ATOM 0 HA LYS A 48 9.962 2.431 4.074 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.992 4.171 3.023 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.933 4.126 1.627 1.00 0.00 H new ATOM 0 HG2 LYS A 48 8.040 4.957 3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 48 9.165 5.089 4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 48 10.558 6.496 2.545 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.933 6.784 1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 48 9.042 8.527 3.475 1.00 0.00 H new ATOM 0 HE3 LYS A 48 8.470 7.286 4.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.374 8.446 5.477 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 10.764 6.818 5.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.318 8.021 4.132 1.00 0.00 H new ATOM 705 N ALA A 49 7.204 2.749 2.306 1.00 0.00 N ATOM 706 CA ALA A 49 5.754 2.705 2.398 1.00 0.00 C ATOM 707 C ALA A 49 5.334 1.461 3.182 1.00 0.00 C ATOM 708 O ALA A 49 4.657 1.566 4.204 1.00 0.00 O ATOM 709 CB ALA A 49 5.153 2.739 0.991 1.00 0.00 C ATOM 0 H ALA A 49 7.567 2.921 1.368 1.00 0.00 H new ATOM 0 HA ALA A 49 5.377 3.575 2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 49 4.066 2.706 1.059 1.00 0.00 H new ATOM 0 HB2 ALA A 49 5.457 3.656 0.487 1.00 0.00 H new ATOM 0 HB3 ALA A 49 5.507 1.879 0.423 1.00 0.00 H new ATOM 715 N LEU A 50 5.754 0.311 2.675 1.00 0.00 N ATOM 716 CA LEU A 50 5.429 -0.952 3.315 1.00 0.00 C ATOM 717 C LEU A 50 5.553 -0.797 4.832 1.00 0.00 C ATOM 718 O LEU A 50 4.589 -1.019 5.563 1.00 0.00 O ATOM 719 CB LEU A 50 6.289 -2.080 2.740 1.00 0.00 C ATOM 720 CG LEU A 50 5.761 -2.743 1.466 1.00 0.00 C ATOM 721 CD1 LEU A 50 6.826 -3.641 0.834 1.00 0.00 C ATOM 722 CD2 LEU A 50 4.461 -3.502 1.740 1.00 0.00 C ATOM 0 H LEU A 50 6.317 0.228 1.828 1.00 0.00 H new ATOM 0 HA LEU A 50 4.396 -1.231 3.106 1.00 0.00 H new ATOM 0 HB2 LEU A 50 7.283 -1.683 2.534 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.404 -2.848 3.505 1.00 0.00 H new ATOM 0 HG LEU A 50 5.530 -1.959 0.744 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.425 -4.100 -0.070 1.00 0.00 H new ATOM 0 HD12 LEU A 50 7.702 -3.044 0.580 1.00 0.00 H new ATOM 0 HD13 LEU A 50 7.111 -4.420 1.541 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.108 -3.963 0.818 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.642 -4.275 2.487 1.00 0.00 H new ATOM 0 HD23 LEU A 50 3.706 -2.809 2.111 1.00 0.00 H new ATOM 734 N GLN A 51 6.748 -0.416 5.260 1.00 0.00 N ATOM 735 CA GLN A 51 7.010 -0.228 6.677 1.00 0.00 C ATOM 736 C GLN A 51 5.898 0.606 7.317 1.00 0.00 C ATOM 737 O GLN A 51 5.482 0.334 8.441 1.00 0.00 O ATOM 738 CB GLN A 51 8.378 0.419 6.900 1.00 0.00 C ATOM 739 CG GLN A 51 9.480 -0.371 6.191 1.00 0.00 C ATOM 740 CD GLN A 51 10.636 -0.678 7.146 1.00 0.00 C ATOM 741 OE1 GLN A 51 10.451 -0.932 8.324 1.00 0.00 O ATOM 742 NE2 GLN A 51 11.835 -0.641 6.572 1.00 0.00 N ATOM 0 H GLN A 51 7.545 -0.233 4.651 1.00 0.00 H new ATOM 0 HA GLN A 51 7.025 -1.207 7.157 1.00 0.00 H new ATOM 0 HB2 GLN A 51 8.364 1.444 6.529 1.00 0.00 H new ATOM 0 HB3 GLN A 51 8.591 0.469 7.968 1.00 0.00 H new ATOM 0 HG2 GLN A 51 9.070 -1.302 5.799 1.00 0.00 H new ATOM 0 HG3 GLN A 51 9.850 0.199 5.338 1.00 0.00 H new ATOM 0 HE21 GLN A 51 11.919 -0.421 5.579 1.00 0.00 H new ATOM 0 HE22 GLN A 51 12.671 -0.832 7.124 1.00 0.00 H new ATOM 751 N LEU A 52 5.449 1.606 6.572 1.00 0.00 N ATOM 752 CA LEU A 52 4.394 2.481 7.052 1.00 0.00 C ATOM 753 C LEU A 52 3.042 1.785 6.882 1.00 0.00 C ATOM 754 O LEU A 52 2.092 2.081 7.605 1.00 0.00 O ATOM 755 CB LEU A 52 4.474 3.845 6.362 1.00 0.00 C ATOM 756 CG LEU A 52 5.737 4.663 6.638 1.00 0.00 C ATOM 757 CD1 LEU A 52 5.985 5.681 5.523 1.00 0.00 C ATOM 758 CD2 LEU A 52 5.672 5.325 8.015 1.00 0.00 C ATOM 0 H LEU A 52 5.797 1.829 5.640 1.00 0.00 H new ATOM 0 HA LEU A 52 4.519 2.679 8.116 1.00 0.00 H new ATOM 0 HB2 LEU A 52 4.393 3.691 5.286 1.00 0.00 H new ATOM 0 HB3 LEU A 52 3.609 4.435 6.666 1.00 0.00 H new ATOM 0 HG LEU A 52 6.589 3.983 6.648 1.00 0.00 H new ATOM 0 HD11 LEU A 52 6.889 6.249 5.744 1.00 0.00 H new ATOM 0 HD12 LEU A 52 6.107 5.159 4.574 1.00 0.00 H new ATOM 0 HD13 LEU A 52 5.136 6.361 5.456 1.00 0.00 H new ATOM 0 HD21 LEU A 52 6.582 5.900 8.186 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.809 5.990 8.059 1.00 0.00 H new ATOM 0 HD23 LEU A 52 5.578 4.558 8.784 1.00 0.00 H new ATOM 770 N ASN A 53 2.999 0.872 5.923 1.00 0.00 N ATOM 771 CA ASN A 53 1.780 0.131 5.649 1.00 0.00 C ATOM 772 C ASN A 53 1.894 -1.271 6.251 1.00 0.00 C ATOM 773 O ASN A 53 1.441 -2.246 5.653 1.00 0.00 O ATOM 774 CB ASN A 53 1.552 -0.018 4.143 1.00 0.00 C ATOM 775 CG ASN A 53 1.139 1.316 3.517 1.00 0.00 C ATOM 776 OD1 ASN A 53 0.097 1.443 2.896 1.00 0.00 O ATOM 777 ND2 ASN A 53 2.012 2.299 3.714 1.00 0.00 N ATOM 0 H ASN A 53 3.789 0.629 5.326 1.00 0.00 H new ATOM 0 HA ASN A 53 0.946 0.680 6.087 1.00 0.00 H new ATOM 0 HB2 ASN A 53 2.463 -0.380 3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 53 0.779 -0.764 3.961 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.828 3.228 3.335 1.00 0.00 H new ATOM 0 HD22 ASN A 53 2.866 2.124 4.244 1.00 0.00 H new ATOM 784 N HIS A 54 2.502 -1.328 7.426 1.00 0.00 N ATOM 785 CA HIS A 54 2.682 -2.594 8.116 1.00 0.00 C ATOM 786 C HIS A 54 3.006 -3.690 7.099 1.00 0.00 C ATOM 787 O HIS A 54 2.525 -4.816 7.219 1.00 0.00 O ATOM 788 CB HIS A 54 1.459 -2.924 8.973 1.00 0.00 C ATOM 789 CG HIS A 54 1.795 -3.518 10.320 1.00 0.00 C ATOM 790 ND1 HIS A 54 1.280 -4.727 10.756 1.00 0.00 N ATOM 791 CD2 HIS A 54 2.600 -3.059 11.321 1.00 0.00 C ATOM 792 CE1 HIS A 54 1.760 -4.973 11.967 1.00 0.00 C ATOM 793 NE2 HIS A 54 2.577 -3.938 12.315 1.00 0.00 N ATOM 0 H HIS A 54 2.877 -0.517 7.919 1.00 0.00 H new ATOM 0 HA HIS A 54 3.526 -2.522 8.803 1.00 0.00 H new ATOM 0 HB2 HIS A 54 0.877 -2.014 9.123 1.00 0.00 H new ATOM 0 HB3 HIS A 54 0.824 -3.622 8.428 1.00 0.00 H new ATOM 0 HD2 HIS A 54 3.161 -2.136 11.307 1.00 0.00 H new ATOM 0 HE1 HIS A 54 1.542 -5.841 12.572 1.00 0.00 H new ATOM 0 HE2 HIS A 54 3.087 -3.853 13.195 1.00 0.00 H new ATOM 801 N MET A 55 3.821 -3.323 6.120 1.00 0.00 N ATOM 802 CA MET A 55 4.215 -4.261 5.083 1.00 0.00 C ATOM 803 C MET A 55 2.990 -4.846 4.378 1.00 0.00 C ATOM 804 O MET A 55 2.782 -6.058 4.389 1.00 0.00 O ATOM 805 CB MET A 55 5.036 -5.393 5.704 1.00 0.00 C ATOM 806 CG MET A 55 6.527 -5.214 5.411 1.00 0.00 C ATOM 807 SD MET A 55 7.445 -5.141 6.940 1.00 0.00 S ATOM 808 CE MET A 55 7.949 -3.428 6.918 1.00 0.00 C ATOM 0 H MET A 55 4.219 -2.389 6.024 1.00 0.00 H new ATOM 0 HA MET A 55 4.814 -3.727 4.345 1.00 0.00 H new ATOM 0 HB2 MET A 55 4.874 -5.416 6.782 1.00 0.00 H new ATOM 0 HB3 MET A 55 4.697 -6.351 5.310 1.00 0.00 H new ATOM 0 HG2 MET A 55 6.888 -6.041 4.800 1.00 0.00 H new ATOM 0 HG3 MET A 55 6.686 -4.301 4.838 1.00 0.00 H new ATOM 0 HE1 MET A 55 9.036 -3.369 6.872 1.00 0.00 H new ATOM 0 HE2 MET A 55 7.522 -2.934 6.045 1.00 0.00 H new ATOM 0 HE3 MET A 55 7.597 -2.933 7.823 1.00 0.00 H new ATOM 818 N SER A 56 2.210 -3.956 3.781 1.00 0.00 N ATOM 819 CA SER A 56 1.010 -4.369 3.072 1.00 0.00 C ATOM 820 C SER A 56 1.200 -4.176 1.566 1.00 0.00 C ATOM 821 O SER A 56 1.741 -3.160 1.131 1.00 0.00 O ATOM 822 CB SER A 56 -0.213 -3.589 3.558 1.00 0.00 C ATOM 823 OG SER A 56 -0.954 -4.313 4.536 1.00 0.00 O ATOM 0 H SER A 56 2.385 -2.951 3.774 1.00 0.00 H new ATOM 0 HA SER A 56 0.838 -5.426 3.277 1.00 0.00 H new ATOM 0 HB2 SER A 56 0.108 -2.636 3.979 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.858 -3.361 2.710 1.00 0.00 H new ATOM 0 HG SER A 56 -1.390 -3.684 5.148 1.00 0.00 H new ATOM 829 N VAL A 57 0.744 -5.165 0.813 1.00 0.00 N ATOM 830 CA VAL A 57 0.856 -5.117 -0.635 1.00 0.00 C ATOM 831 C VAL A 57 -0.202 -4.163 -1.193 1.00 0.00 C ATOM 832 O VAL A 57 0.096 -3.329 -2.046 1.00 0.00 O ATOM 833 CB VAL A 57 0.755 -6.529 -1.216 1.00 0.00 C ATOM 834 CG1 VAL A 57 0.115 -6.505 -2.605 1.00 0.00 C ATOM 835 CG2 VAL A 57 2.126 -7.205 -1.255 1.00 0.00 C ATOM 0 H VAL A 57 0.296 -6.005 1.178 1.00 0.00 H new ATOM 0 HA VAL A 57 1.831 -4.729 -0.929 1.00 0.00 H new ATOM 0 HB VAL A 57 0.111 -7.116 -0.561 1.00 0.00 H new ATOM 0 HG11 VAL A 57 0.055 -7.521 -2.996 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -0.888 -6.083 -2.536 1.00 0.00 H new ATOM 0 HG13 VAL A 57 0.721 -5.894 -3.274 1.00 0.00 H new ATOM 0 HG21 VAL A 57 2.026 -8.207 -1.672 1.00 0.00 H new ATOM 0 HG22 VAL A 57 2.803 -6.619 -1.877 1.00 0.00 H new ATOM 0 HG23 VAL A 57 2.528 -7.271 -0.244 1.00 0.00 H new ATOM 845 N PRO A 58 -1.450 -4.323 -0.674 1.00 0.00 N ATOM 846 CA PRO A 58 -2.554 -3.486 -1.111 1.00 0.00 C ATOM 847 C PRO A 58 -2.448 -2.081 -0.514 1.00 0.00 C ATOM 848 O PRO A 58 -2.286 -1.104 -1.243 1.00 0.00 O ATOM 849 CB PRO A 58 -3.807 -4.226 -0.670 1.00 0.00 C ATOM 850 CG PRO A 58 -3.356 -5.208 0.399 1.00 0.00 C ATOM 851 CD PRO A 58 -1.840 -5.300 0.338 1.00 0.00 C ATOM 0 HA PRO A 58 -2.560 -3.327 -2.189 1.00 0.00 H new ATOM 0 HB2 PRO A 58 -4.551 -3.534 -0.276 1.00 0.00 H new ATOM 0 HB3 PRO A 58 -4.269 -4.747 -1.509 1.00 0.00 H new ATOM 0 HG2 PRO A 58 -3.679 -4.874 1.385 1.00 0.00 H new ATOM 0 HG3 PRO A 58 -3.805 -6.187 0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 58 -1.390 -5.071 1.304 1.00 0.00 H new ATOM 0 HD3 PRO A 58 -1.515 -6.304 0.065 1.00 0.00 H new ATOM 859 N GLN A 59 -2.543 -2.026 0.806 1.00 0.00 N ATOM 860 CA GLN A 59 -2.459 -0.757 1.510 1.00 0.00 C ATOM 861 C GLN A 59 -1.338 0.102 0.923 1.00 0.00 C ATOM 862 O GLN A 59 -1.575 1.229 0.491 1.00 0.00 O ATOM 863 CB GLN A 59 -2.255 -0.974 3.010 1.00 0.00 C ATOM 864 CG GLN A 59 -3.401 -1.795 3.606 1.00 0.00 C ATOM 865 CD GLN A 59 -4.405 -0.893 4.327 1.00 0.00 C ATOM 866 OE1 GLN A 59 -4.612 0.256 3.973 1.00 0.00 O ATOM 867 NE2 GLN A 59 -5.014 -1.476 5.356 1.00 0.00 N ATOM 0 H GLN A 59 -2.677 -2.839 1.407 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.403 -0.228 1.378 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -1.308 -1.486 3.182 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -2.192 -0.010 3.515 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -3.907 -2.348 2.815 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.001 -2.531 4.304 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -4.794 -2.442 5.598 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -5.701 -0.957 5.903 1.00 0.00 H new ATOM 876 N ALA A 60 -0.139 -0.463 0.925 1.00 0.00 N ATOM 877 CA ALA A 60 1.020 0.238 0.399 1.00 0.00 C ATOM 878 C ALA A 60 0.620 0.993 -0.870 1.00 0.00 C ATOM 879 O ALA A 60 0.834 2.200 -0.971 1.00 0.00 O ATOM 880 CB ALA A 60 2.151 -0.762 0.150 1.00 0.00 C ATOM 0 H ALA A 60 0.055 -1.398 1.283 1.00 0.00 H new ATOM 0 HA ALA A 60 1.385 0.971 1.118 1.00 0.00 H new ATOM 0 HB1 ALA A 60 3.021 -0.237 -0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 60 2.417 -1.251 1.087 1.00 0.00 H new ATOM 0 HB3 ALA A 60 1.822 -1.511 -0.570 1.00 0.00 H new ATOM 886 N MET A 61 0.047 0.251 -1.807 1.00 0.00 N ATOM 887 CA MET A 61 -0.384 0.836 -3.065 1.00 0.00 C ATOM 888 C MET A 61 -0.991 2.224 -2.845 1.00 0.00 C ATOM 889 O MET A 61 -0.428 3.227 -3.281 1.00 0.00 O ATOM 890 CB MET A 61 -1.421 -0.076 -3.723 1.00 0.00 C ATOM 891 CG MET A 61 -1.248 -0.095 -5.244 1.00 0.00 C ATOM 892 SD MET A 61 -2.846 -0.094 -6.040 1.00 0.00 S ATOM 893 CE MET A 61 -3.323 -1.794 -5.778 1.00 0.00 C ATOM 0 H MET A 61 -0.129 -0.750 -1.720 1.00 0.00 H new ATOM 0 HA MET A 61 0.486 0.939 -3.713 1.00 0.00 H new ATOM 0 HB2 MET A 61 -1.323 -1.088 -3.330 1.00 0.00 H new ATOM 0 HB3 MET A 61 -2.424 0.268 -3.472 1.00 0.00 H new ATOM 0 HG2 MET A 61 -0.673 0.774 -5.564 1.00 0.00 H new ATOM 0 HG3 MET A 61 -0.684 -0.978 -5.543 1.00 0.00 H new ATOM 0 HE1 MET A 61 -3.462 -2.285 -6.741 1.00 0.00 H new ATOM 0 HE2 MET A 61 -2.543 -2.309 -5.217 1.00 0.00 H new ATOM 0 HE3 MET A 61 -4.256 -1.828 -5.215 1.00 0.00 H new ATOM 903 N GLU A 62 -2.130 2.236 -2.169 1.00 0.00 N ATOM 904 CA GLU A 62 -2.819 3.484 -1.886 1.00 0.00 C ATOM 905 C GLU A 62 -1.832 4.527 -1.360 1.00 0.00 C ATOM 906 O GLU A 62 -1.796 5.655 -1.849 1.00 0.00 O ATOM 907 CB GLU A 62 -3.965 3.265 -0.897 1.00 0.00 C ATOM 908 CG GLU A 62 -5.316 3.257 -1.616 1.00 0.00 C ATOM 909 CD GLU A 62 -6.181 4.438 -1.172 1.00 0.00 C ATOM 910 OE1 GLU A 62 -6.897 4.268 -0.161 1.00 0.00 O ATOM 911 OE2 GLU A 62 -6.106 5.484 -1.852 1.00 0.00 O ATOM 0 H GLU A 62 -2.593 1.402 -1.809 1.00 0.00 H new ATOM 0 HA GLU A 62 -3.251 3.857 -2.815 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -3.822 2.320 -0.373 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -3.955 4.052 -0.143 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -5.159 3.302 -2.694 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -5.837 2.322 -1.409 1.00 0.00 H new ATOM 918 N TRP A 63 -1.056 4.114 -0.369 1.00 0.00 N ATOM 919 CA TRP A 63 -0.071 4.999 0.230 1.00 0.00 C ATOM 920 C TRP A 63 0.841 5.515 -0.885 1.00 0.00 C ATOM 921 O TRP A 63 1.207 6.689 -0.900 1.00 0.00 O ATOM 922 CB TRP A 63 0.695 4.291 1.349 1.00 0.00 C ATOM 923 CG TRP A 63 1.675 5.194 2.101 1.00 0.00 C ATOM 924 CD1 TRP A 63 1.525 5.745 3.313 1.00 0.00 C ATOM 925 CD2 TRP A 63 2.970 5.632 1.637 1.00 0.00 C ATOM 926 NE1 TRP A 63 2.624 6.502 3.664 1.00 0.00 N ATOM 927 CE2 TRP A 63 3.530 6.431 2.613 1.00 0.00 C ATOM 928 CE3 TRP A 63 3.645 5.361 0.434 1.00 0.00 C ATOM 929 CZ2 TRP A 63 4.792 7.025 2.485 1.00 0.00 C ATOM 930 CZ3 TRP A 63 4.904 5.962 0.322 1.00 0.00 C ATOM 931 CH2 TRP A 63 5.483 6.769 1.295 1.00 0.00 C ATOM 0 H TRP A 63 -1.089 3.178 0.035 1.00 0.00 H new ATOM 0 HA TRP A 63 -0.557 5.851 0.705 1.00 0.00 H new ATOM 0 HB2 TRP A 63 -0.021 3.877 2.060 1.00 0.00 H new ATOM 0 HB3 TRP A 63 1.244 3.451 0.924 1.00 0.00 H new ATOM 0 HD1 TRP A 63 0.653 5.613 3.937 1.00 0.00 H new ATOM 0 HE1 TRP A 63 2.748 7.019 4.535 1.00 0.00 H new ATOM 0 HE3 TRP A 63 3.225 4.738 -0.342 1.00 0.00 H new ATOM 0 HZ2 TRP A 63 5.210 7.647 3.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 63 5.465 5.787 -0.584 1.00 0.00 H new ATOM 0 HH2 TRP A 63 6.462 7.196 1.133 1.00 0.00 H new ATOM 942 N LEU A 64 1.182 4.612 -1.793 1.00 0.00 N ATOM 943 CA LEU A 64 2.044 4.960 -2.909 1.00 0.00 C ATOM 944 C LEU A 64 1.267 5.837 -3.893 1.00 0.00 C ATOM 945 O LEU A 64 1.855 6.652 -4.602 1.00 0.00 O ATOM 946 CB LEU A 64 2.635 3.700 -3.543 1.00 0.00 C ATOM 947 CG LEU A 64 3.750 3.011 -2.753 1.00 0.00 C ATOM 948 CD1 LEU A 64 4.044 1.621 -3.319 1.00 0.00 C ATOM 949 CD2 LEU A 64 5.004 3.885 -2.697 1.00 0.00 C ATOM 0 H LEU A 64 0.876 3.639 -1.778 1.00 0.00 H new ATOM 0 HA LEU A 64 2.897 5.545 -2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 64 1.829 2.982 -3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 64 3.022 3.960 -4.528 1.00 0.00 H new ATOM 0 HG LEU A 64 3.408 2.875 -1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 64 4.840 1.153 -2.740 1.00 0.00 H new ATOM 0 HD12 LEU A 64 3.145 1.007 -3.262 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.357 1.710 -4.359 1.00 0.00 H new ATOM 0 HD21 LEU A 64 5.780 3.371 -2.130 1.00 0.00 H new ATOM 0 HD22 LEU A 64 5.360 4.076 -3.709 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.766 4.832 -2.212 1.00 0.00 H new ATOM 961 N ILE A 65 -0.043 5.641 -3.905 1.00 0.00 N ATOM 962 CA ILE A 65 -0.907 6.403 -4.790 1.00 0.00 C ATOM 963 C ILE A 65 -1.119 7.802 -4.208 1.00 0.00 C ATOM 964 O ILE A 65 -1.220 8.779 -4.950 1.00 0.00 O ATOM 965 CB ILE A 65 -2.208 5.644 -5.055 1.00 0.00 C ATOM 966 CG1 ILE A 65 -1.930 4.298 -5.728 1.00 0.00 C ATOM 967 CG2 ILE A 65 -3.187 6.498 -5.864 1.00 0.00 C ATOM 968 CD1 ILE A 65 -3.043 3.293 -5.424 1.00 0.00 C ATOM 0 H ILE A 65 -0.528 4.965 -3.315 1.00 0.00 H new ATOM 0 HA ILE A 65 -0.436 6.530 -5.765 1.00 0.00 H new ATOM 0 HB ILE A 65 -2.682 5.433 -4.096 1.00 0.00 H new ATOM 0 HG12 ILE A 65 -1.845 4.437 -6.806 1.00 0.00 H new ATOM 0 HG13 ILE A 65 -0.975 3.904 -5.381 1.00 0.00 H new ATOM 0 HG21 ILE A 65 -4.103 5.934 -6.038 1.00 0.00 H new ATOM 0 HG22 ILE A 65 -3.420 7.407 -5.310 1.00 0.00 H new ATOM 0 HG23 ILE A 65 -2.736 6.761 -6.821 1.00 0.00 H new ATOM 0 HD11 ILE A 65 -2.821 2.345 -5.914 1.00 0.00 H new ATOM 0 HD12 ILE A 65 -3.109 3.138 -4.347 1.00 0.00 H new ATOM 0 HD13 ILE A 65 -3.993 3.679 -5.794 1.00 0.00 H new ATOM 980 N GLU A 66 -1.180 7.855 -2.885 1.00 0.00 N ATOM 981 CA GLU A 66 -1.378 9.118 -2.195 1.00 0.00 C ATOM 982 C GLU A 66 -0.045 9.851 -2.036 1.00 0.00 C ATOM 983 O GLU A 66 0.110 10.976 -2.508 1.00 0.00 O ATOM 984 CB GLU A 66 -2.051 8.902 -0.838 1.00 0.00 C ATOM 985 CG GLU A 66 -3.438 9.546 -0.805 1.00 0.00 C ATOM 986 CD GLU A 66 -3.400 10.893 -0.080 1.00 0.00 C ATOM 987 OE1 GLU A 66 -2.381 11.598 -0.247 1.00 0.00 O ATOM 988 OE2 GLU A 66 -4.390 11.187 0.624 1.00 0.00 O ATOM 0 H GLU A 66 -1.096 7.043 -2.273 1.00 0.00 H new ATOM 0 HA GLU A 66 -2.041 9.739 -2.798 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -2.137 7.834 -0.637 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -1.430 9.326 -0.049 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -3.802 9.687 -1.823 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -4.141 8.879 -0.305 1.00 0.00 H new ATOM 995 N HIS A 67 0.885 9.183 -1.369 1.00 0.00 N ATOM 996 CA HIS A 67 2.200 9.757 -1.141 1.00 0.00 C ATOM 997 C HIS A 67 2.936 9.898 -2.475 1.00 0.00 C ATOM 998 O HIS A 67 3.985 10.537 -2.544 1.00 0.00 O ATOM 999 CB HIS A 67 2.982 8.933 -0.116 1.00 0.00 C ATOM 1000 CG HIS A 67 2.428 9.009 1.286 1.00 0.00 C ATOM 1001 ND1 HIS A 67 3.159 9.496 2.356 1.00 0.00 N ATOM 1002 CD2 HIS A 67 1.207 8.657 1.782 1.00 0.00 C ATOM 1003 CE1 HIS A 67 2.403 9.435 3.442 1.00 0.00 C ATOM 1004 NE2 HIS A 67 1.194 8.914 3.085 1.00 0.00 N ATOM 0 H HIS A 67 0.754 8.250 -0.979 1.00 0.00 H new ATOM 0 HA HIS A 67 2.097 10.755 -0.715 1.00 0.00 H new ATOM 0 HB2 HIS A 67 2.993 7.891 -0.435 1.00 0.00 H new ATOM 0 HB3 HIS A 67 4.017 9.274 -0.105 1.00 0.00 H new ATOM 0 HD2 HIS A 67 0.390 8.240 1.212 1.00 0.00 H new ATOM 0 HE1 HIS A 67 2.693 9.744 4.436 1.00 0.00 H new ATOM 0 HE2 HIS A 67 0.409 8.749 3.715 1.00 0.00 H new