USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 289 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 40 ASN : amide:sc= -0.17 K(o=-0.17,f=-1.3) USER MOD Set 1.2: A 47 CYS SG : rot 180:sc= 0 USER MOD Set 2.1: A 30 LYS NZ :NH3+ -116:sc= 0.408 (180deg=-0.414) USER MOD Set 2.2: A 54 TYR OH : rot 180:sc= 0.816 USER MOD Single : A 27 LYS NZ :NH3+ 170:sc=-0.00673 (180deg=-0.113) USER MOD Single : A 35 THR OG1 : rot 76:sc= 1.07 USER MOD Single : A 36 CYS SG : rot 180:sc= -1.16 USER MOD Single : A 42 GLN :FLIP amide:sc= -0.104 F(o=-1,f=-0.1) USER MOD Single : A 48 LYS NZ :NH3+ 159:sc= -1.49 (180deg=-1.9!) USER MOD Single : A 53 LYS NZ :NH3+ -165:sc= -0.0728 (180deg=-0.352) USER MOD Single : A 55 LYS NZ :NH3+ -134:sc= -0.538 (180deg=-1) USER MOD Single : A 57 CYS SG : rot 1:sc= 0.131 USER MOD Single : A 58 MET CE :methyl -151:sc= -1.01 (180deg=-2.27!) USER MOD Single : A 59 LYS NZ :NH3+ 139:sc= -1.96! (180deg=-4.25!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 399 N LYS A 27 -2.133 1.844 -5.585 1.00 0.00 N ATOM 400 CA LYS A 27 -2.722 0.998 -6.615 1.00 0.00 C ATOM 401 C LYS A 27 -2.998 -0.419 -6.097 1.00 0.00 C ATOM 402 O LYS A 27 -4.102 -0.935 -6.273 1.00 0.00 O ATOM 403 CB LYS A 27 -1.812 0.941 -7.847 1.00 0.00 C ATOM 404 CG LYS A 27 -1.630 2.287 -8.530 1.00 0.00 C ATOM 405 CD LYS A 27 -0.784 2.164 -9.787 1.00 0.00 C ATOM 406 CE LYS A 27 -0.684 3.491 -10.521 1.00 0.00 C ATOM 407 NZ LYS A 27 -0.013 4.534 -9.696 1.00 0.00 N ATOM 0 HA LYS A 27 -3.677 1.442 -6.896 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.836 0.558 -7.550 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.228 0.232 -8.563 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.605 2.701 -8.786 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -1.158 2.986 -7.839 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.215 1.817 -9.522 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.218 1.413 -10.447 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.131 3.351 -11.450 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.683 3.831 -10.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 0.188 5.367 -10.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.636 4.808 -8.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.878 4.156 -9.316 1.00 0.00 H new ATOM 421 N PRO A 28 -2.008 -1.078 -5.450 1.00 0.00 N ATOM 422 CA PRO A 28 -2.186 -2.438 -4.927 1.00 0.00 C ATOM 423 C PRO A 28 -3.220 -2.505 -3.807 1.00 0.00 C ATOM 424 O PRO A 28 -3.976 -3.472 -3.707 1.00 0.00 O ATOM 425 CB PRO A 28 -0.799 -2.811 -4.396 1.00 0.00 C ATOM 426 CG PRO A 28 -0.135 -1.508 -4.127 1.00 0.00 C ATOM 427 CD PRO A 28 -0.651 -0.564 -5.176 1.00 0.00 C ATOM 0 HA PRO A 28 -2.557 -3.116 -5.696 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -0.870 -3.413 -3.490 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.240 -3.397 -5.125 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -0.371 -1.148 -3.126 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.949 -1.602 -4.184 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.675 0.465 -4.816 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -0.028 -0.575 -6.070 1.00 0.00 H new ATOM 435 N GLU A 29 -3.250 -1.474 -2.968 1.00 0.00 N ATOM 436 CA GLU A 29 -4.190 -1.418 -1.859 1.00 0.00 C ATOM 437 C GLU A 29 -5.631 -1.409 -2.360 1.00 0.00 C ATOM 438 O GLU A 29 -6.533 -1.917 -1.693 1.00 0.00 O ATOM 439 CB GLU A 29 -3.918 -0.174 -1.015 1.00 0.00 C ATOM 440 CG GLU A 29 -2.851 -0.375 0.052 1.00 0.00 C ATOM 441 CD GLU A 29 -1.541 -0.886 -0.520 1.00 0.00 C ATOM 442 OE1 GLU A 29 -1.382 -2.121 -0.625 1.00 0.00 O ATOM 443 OE2 GLU A 29 -0.676 -0.053 -0.859 1.00 0.00 O ATOM 0 H GLU A 29 -2.632 -0.666 -3.037 1.00 0.00 H new ATOM 0 HA GLU A 29 -4.053 -2.309 -1.246 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -3.612 0.640 -1.673 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -4.845 0.137 -0.534 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.674 0.570 0.566 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -3.217 -1.080 0.798 1.00 0.00 H new ATOM 450 N LYS A 30 -5.842 -0.830 -3.538 1.00 0.00 N ATOM 451 CA LYS A 30 -7.176 -0.757 -4.126 1.00 0.00 C ATOM 452 C LYS A 30 -7.623 -2.129 -4.621 1.00 0.00 C ATOM 453 O LYS A 30 -8.780 -2.511 -4.453 1.00 0.00 O ATOM 454 CB LYS A 30 -7.199 0.247 -5.281 1.00 0.00 C ATOM 455 CG LYS A 30 -8.563 0.377 -5.945 1.00 0.00 C ATOM 456 CD LYS A 30 -8.543 1.396 -7.075 1.00 0.00 C ATOM 457 CE LYS A 30 -8.332 2.809 -6.551 1.00 0.00 C ATOM 458 NZ LYS A 30 -9.396 3.209 -5.591 1.00 0.00 N ATOM 0 H LYS A 30 -5.108 -0.405 -4.104 1.00 0.00 H new ATOM 0 HA LYS A 30 -7.868 -0.422 -3.353 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -6.890 1.224 -4.909 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.467 -0.055 -6.029 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -8.872 -0.593 -6.335 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.303 0.672 -5.201 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -7.748 1.145 -7.778 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.482 1.348 -7.626 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -7.360 2.874 -6.063 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -8.316 3.508 -7.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -9.938 4.005 -5.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -10.034 2.405 -5.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -8.961 3.498 -4.691 1.00 0.00 H new ATOM 472 N GLU A 31 -6.700 -2.861 -5.236 1.00 0.00 N ATOM 473 CA GLU A 31 -6.999 -4.191 -5.752 1.00 0.00 C ATOM 474 C GLU A 31 -7.344 -5.143 -4.614 1.00 0.00 C ATOM 475 O GLU A 31 -8.338 -5.869 -4.677 1.00 0.00 O ATOM 476 CB GLU A 31 -5.808 -4.734 -6.545 1.00 0.00 C ATOM 477 CG GLU A 31 -6.052 -6.109 -7.148 1.00 0.00 C ATOM 478 CD GLU A 31 -7.223 -6.126 -8.110 1.00 0.00 C ATOM 479 OE1 GLU A 31 -8.361 -6.373 -7.657 1.00 0.00 O ATOM 480 OE2 GLU A 31 -7.002 -5.890 -9.318 1.00 0.00 O ATOM 0 H GLU A 31 -5.739 -2.555 -5.389 1.00 0.00 H new ATOM 0 HA GLU A 31 -7.860 -4.114 -6.415 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -5.565 -4.034 -7.345 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.938 -4.783 -5.890 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -5.153 -6.437 -7.670 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.235 -6.825 -6.347 1.00 0.00 H new ATOM 487 N GLU A 32 -6.515 -5.137 -3.575 1.00 0.00 N ATOM 488 CA GLU A 32 -6.732 -5.995 -2.418 1.00 0.00 C ATOM 489 C GLU A 32 -8.052 -5.652 -1.736 1.00 0.00 C ATOM 490 O GLU A 32 -8.826 -6.541 -1.375 1.00 0.00 O ATOM 491 CB GLU A 32 -5.575 -5.853 -1.426 1.00 0.00 C ATOM 492 CG GLU A 32 -4.224 -6.228 -2.013 1.00 0.00 C ATOM 493 CD GLU A 32 -3.091 -6.067 -1.019 1.00 0.00 C ATOM 494 OE1 GLU A 32 -2.624 -4.924 -0.832 1.00 0.00 O ATOM 495 OE2 GLU A 32 -2.670 -7.084 -0.427 1.00 0.00 O ATOM 0 H GLU A 32 -5.686 -4.546 -3.512 1.00 0.00 H new ATOM 0 HA GLU A 32 -6.777 -7.029 -2.761 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -5.535 -4.823 -1.072 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -5.772 -6.482 -0.558 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -4.256 -7.262 -2.357 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.027 -5.607 -2.887 1.00 0.00 H new ATOM 502 N ARG A 33 -8.305 -4.357 -1.569 1.00 0.00 N ATOM 503 CA ARG A 33 -9.532 -3.892 -0.936 1.00 0.00 C ATOM 504 C ARG A 33 -10.754 -4.383 -1.704 1.00 0.00 C ATOM 505 O ARG A 33 -11.638 -5.023 -1.137 1.00 0.00 O ATOM 506 CB ARG A 33 -9.547 -2.364 -0.857 1.00 0.00 C ATOM 507 CG ARG A 33 -10.763 -1.803 -0.137 1.00 0.00 C ATOM 508 CD ARG A 33 -10.853 -0.294 -0.291 1.00 0.00 C ATOM 509 NE ARG A 33 -11.034 0.101 -1.685 1.00 0.00 N ATOM 510 CZ ARG A 33 -11.583 1.253 -2.062 1.00 0.00 C ATOM 511 NH1 ARG A 33 -11.995 2.124 -1.151 1.00 0.00 N ATOM 512 NH2 ARG A 33 -11.720 1.534 -3.350 1.00 0.00 N ATOM 0 H ARG A 33 -7.675 -3.611 -1.864 1.00 0.00 H new ATOM 0 HA ARG A 33 -9.567 -4.299 0.074 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -8.645 -2.026 -0.346 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -9.513 -1.956 -1.867 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.667 -2.265 -0.533 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -10.711 -2.060 0.921 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -11.685 0.083 0.304 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -9.946 0.166 0.102 1.00 0.00 H new ATOM 0 HE ARG A 33 -10.722 -0.543 -2.412 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -11.891 1.912 -0.159 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -12.415 3.006 -1.442 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.404 0.867 -4.054 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.141 2.418 -3.637 1.00 0.00 H new ATOM 526 N ASP A 34 -10.792 -4.083 -3.000 1.00 0.00 N ATOM 527 CA ASP A 34 -11.905 -4.493 -3.850 1.00 0.00 C ATOM 528 C ASP A 34 -12.140 -5.995 -3.744 1.00 0.00 C ATOM 529 O ASP A 34 -13.282 -6.456 -3.708 1.00 0.00 O ATOM 530 CB ASP A 34 -11.634 -4.106 -5.305 1.00 0.00 C ATOM 531 CG ASP A 34 -12.787 -4.461 -6.224 1.00 0.00 C ATOM 532 OD1 ASP A 34 -13.736 -3.655 -6.323 1.00 0.00 O ATOM 533 OD2 ASP A 34 -12.740 -5.542 -6.846 1.00 0.00 O ATOM 0 H ASP A 34 -10.064 -3.557 -3.484 1.00 0.00 H new ATOM 0 HA ASP A 34 -12.802 -3.977 -3.508 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -11.444 -3.034 -5.363 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -10.731 -4.609 -5.649 1.00 0.00 H new ATOM 538 N THR A 35 -11.051 -6.756 -3.690 1.00 0.00 N ATOM 539 CA THR A 35 -11.139 -8.205 -3.577 1.00 0.00 C ATOM 540 C THR A 35 -11.731 -8.608 -2.229 1.00 0.00 C ATOM 541 O THR A 35 -12.419 -9.622 -2.120 1.00 0.00 O ATOM 542 CB THR A 35 -9.758 -8.866 -3.746 1.00 0.00 C ATOM 543 OG1 THR A 35 -9.200 -8.515 -5.018 1.00 0.00 O ATOM 544 CG2 THR A 35 -9.861 -10.381 -3.637 1.00 0.00 C ATOM 0 H THR A 35 -10.099 -6.392 -3.723 1.00 0.00 H new ATOM 0 HA THR A 35 -11.793 -8.552 -4.377 1.00 0.00 H new ATOM 0 HB THR A 35 -9.109 -8.504 -2.949 1.00 0.00 H new ATOM 0 HG1 THR A 35 -8.871 -7.592 -4.988 1.00 0.00 H new ATOM 0 HG21 THR A 35 -8.872 -10.823 -3.760 1.00 0.00 H new ATOM 0 HG22 THR A 35 -10.259 -10.649 -2.658 1.00 0.00 H new ATOM 0 HG23 THR A 35 -10.526 -10.757 -4.415 1.00 0.00 H new ATOM 552 N CYS A 36 -11.458 -7.803 -1.204 1.00 0.00 N ATOM 553 CA CYS A 36 -11.966 -8.071 0.137 1.00 0.00 C ATOM 554 C CYS A 36 -13.478 -7.859 0.201 1.00 0.00 C ATOM 555 O CYS A 36 -14.217 -8.734 0.650 1.00 0.00 O ATOM 556 CB CYS A 36 -11.272 -7.167 1.160 1.00 0.00 C ATOM 557 SG CYS A 36 -11.881 -7.363 2.851 1.00 0.00 S ATOM 0 H CYS A 36 -10.888 -6.960 -1.278 1.00 0.00 H new ATOM 0 HA CYS A 36 -11.751 -9.113 0.376 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -10.202 -7.373 1.144 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.401 -6.128 0.857 1.00 0.00 H new ATOM 0 HG CYS A 36 -11.233 -6.560 3.641 1.00 0.00 H new ATOM 563 N ILE A 37 -13.927 -6.692 -0.250 1.00 0.00 N ATOM 564 CA ILE A 37 -15.347 -6.361 -0.245 1.00 0.00 C ATOM 565 C ILE A 37 -16.140 -7.329 -1.122 1.00 0.00 C ATOM 566 O ILE A 37 -17.278 -7.673 -0.809 1.00 0.00 O ATOM 567 CB ILE A 37 -15.591 -4.908 -0.722 1.00 0.00 C ATOM 568 CG1 ILE A 37 -15.204 -3.910 0.375 1.00 0.00 C ATOM 569 CG2 ILE A 37 -17.044 -4.703 -1.131 1.00 0.00 C ATOM 570 CD1 ILE A 37 -13.713 -3.808 0.613 1.00 0.00 C ATOM 0 H ILE A 37 -13.326 -5.958 -0.624 1.00 0.00 H new ATOM 0 HA ILE A 37 -15.693 -6.451 0.785 1.00 0.00 H new ATOM 0 HB ILE A 37 -14.962 -4.732 -1.595 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -15.588 -2.925 0.108 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -15.691 -4.201 1.306 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -17.187 -3.674 -1.462 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -17.292 -5.384 -1.945 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -17.694 -4.904 -0.279 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -13.519 -3.082 1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -13.325 -4.782 0.912 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -13.219 -3.486 -0.304 1.00 0.00 H new ATOM 582 N LEU A 38 -15.531 -7.766 -2.218 1.00 0.00 N ATOM 583 CA LEU A 38 -16.185 -8.694 -3.133 1.00 0.00 C ATOM 584 C LEU A 38 -16.291 -10.081 -2.503 1.00 0.00 C ATOM 585 O LEU A 38 -17.318 -10.751 -2.615 1.00 0.00 O ATOM 586 CB LEU A 38 -15.407 -8.765 -4.454 1.00 0.00 C ATOM 587 CG LEU A 38 -16.185 -9.279 -5.674 1.00 0.00 C ATOM 588 CD1 LEU A 38 -16.463 -10.770 -5.556 1.00 0.00 C ATOM 589 CD2 LEU A 38 -17.485 -8.505 -5.851 1.00 0.00 C ATOM 0 H LEU A 38 -14.588 -7.494 -2.494 1.00 0.00 H new ATOM 0 HA LEU A 38 -17.193 -8.332 -3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -15.030 -7.768 -4.683 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -14.539 -9.408 -4.306 1.00 0.00 H new ATOM 0 HG LEU A 38 -15.566 -9.119 -6.557 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.015 -11.108 -6.433 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -15.520 -11.312 -5.490 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -17.054 -10.960 -4.660 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -18.020 -8.886 -6.721 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -18.105 -8.626 -4.962 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -17.262 -7.448 -5.996 1.00 0.00 H new ATOM 601 N PHE A 39 -15.224 -10.498 -1.830 1.00 0.00 N ATOM 602 CA PHE A 39 -15.183 -11.806 -1.184 1.00 0.00 C ATOM 603 C PHE A 39 -16.142 -11.870 0.004 1.00 0.00 C ATOM 604 O PHE A 39 -17.156 -12.568 -0.045 1.00 0.00 O ATOM 605 CB PHE A 39 -13.758 -12.122 -0.726 1.00 0.00 C ATOM 606 CG PHE A 39 -13.542 -13.566 -0.367 1.00 0.00 C ATOM 607 CD1 PHE A 39 -13.829 -14.027 0.907 1.00 0.00 C ATOM 608 CD2 PHE A 39 -13.051 -14.459 -1.306 1.00 0.00 C ATOM 609 CE1 PHE A 39 -13.632 -15.355 1.239 1.00 0.00 C ATOM 610 CE2 PHE A 39 -12.851 -15.787 -0.981 1.00 0.00 C ATOM 611 CZ PHE A 39 -13.141 -16.236 0.294 1.00 0.00 C ATOM 0 H PHE A 39 -14.373 -9.947 -1.717 1.00 0.00 H new ATOM 0 HA PHE A 39 -15.500 -12.551 -1.913 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -13.062 -11.846 -1.518 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -13.518 -11.503 0.138 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -14.211 -13.342 1.649 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -12.822 -14.113 -2.303 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -13.861 -15.703 2.235 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -12.469 -16.473 -1.722 1.00 0.00 H new ATOM 0 HZ PHE A 39 -12.984 -17.273 0.551 1.00 0.00 H new ATOM 621 N ASN A 40 -15.817 -11.142 1.070 1.00 0.00 N ATOM 622 CA ASN A 40 -16.649 -11.127 2.271 1.00 0.00 C ATOM 623 C ASN A 40 -17.966 -10.396 2.027 1.00 0.00 C ATOM 624 O ASN A 40 -19.044 -10.976 2.165 1.00 0.00 O ATOM 625 CB ASN A 40 -15.898 -10.461 3.427 1.00 0.00 C ATOM 626 CG ASN A 40 -14.627 -11.200 3.797 1.00 0.00 C ATOM 627 OD1 ASN A 40 -14.547 -12.423 3.681 1.00 0.00 O ATOM 628 ND2 ASN A 40 -13.620 -10.457 4.247 1.00 0.00 N ATOM 0 H ASN A 40 -14.984 -10.555 1.127 1.00 0.00 H new ATOM 0 HA ASN A 40 -16.874 -12.161 2.531 1.00 0.00 H new ATOM 0 HB2 ASN A 40 -15.651 -9.435 3.152 1.00 0.00 H new ATOM 0 HB3 ASN A 40 -16.551 -10.409 4.298 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -12.739 -10.898 4.511 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -13.728 -9.446 4.328 1.00 0.00 H new ATOM 635 N GLY A 41 -17.873 -9.121 1.661 1.00 0.00 N ATOM 636 CA GLY A 41 -19.066 -8.330 1.408 1.00 0.00 C ATOM 637 C GLY A 41 -18.868 -6.864 1.742 1.00 0.00 C ATOM 638 O GLY A 41 -17.737 -6.379 1.793 1.00 0.00 O ATOM 0 H GLY A 41 -16.993 -8.621 1.535 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -19.347 -8.426 0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -19.893 -8.726 1.997 1.00 0.00 H new ATOM 642 N GLN A 42 -19.970 -6.156 1.974 1.00 0.00 N ATOM 643 CA GLN A 42 -19.911 -4.736 2.305 1.00 0.00 C ATOM 644 C GLN A 42 -19.778 -4.538 3.813 1.00 0.00 C ATOM 645 O GLN A 42 -19.297 -3.502 4.273 1.00 0.00 O ATOM 646 CB GLN A 42 -21.162 -4.017 1.792 1.00 0.00 C ATOM 647 CG GLN A 42 -21.126 -2.510 2.000 1.00 0.00 C ATOM 648 CD GLN A 42 -19.992 -1.841 1.245 1.00 0.00 C ATOM 649 OE1 GLN A 42 -19.650 -2.384 0.082 1.00 0.00 O flip ATOM 650 NE2 GLN A 42 -19.436 -0.840 1.699 1.00 0.00 N flip ATOM 0 H GLN A 42 -20.913 -6.542 1.939 1.00 0.00 H new ATOM 0 HA GLN A 42 -19.033 -4.310 1.820 1.00 0.00 H new ATOM 0 HB2 GLN A 42 -21.281 -4.226 0.729 1.00 0.00 H new ATOM 0 HB3 GLN A 42 -22.038 -4.424 2.297 1.00 0.00 H new ATOM 0 HG2 GLN A 42 -22.075 -2.080 1.678 1.00 0.00 H new ATOM 0 HG3 GLN A 42 -21.024 -2.297 3.064 1.00 0.00 H new ATOM 0 HE21 GLN A 42 -19.731 -0.456 2.597 1.00 0.00 H new ATOM 0 HE22 GLN A 42 -18.681 -0.395 1.177 1.00 0.00 H new ATOM 659 N ASP A 43 -20.207 -5.539 4.575 1.00 0.00 N ATOM 660 CA ASP A 43 -20.139 -5.477 6.031 1.00 0.00 C ATOM 661 C ASP A 43 -18.855 -6.120 6.545 1.00 0.00 C ATOM 662 O ASP A 43 -18.730 -6.415 7.734 1.00 0.00 O ATOM 663 CB ASP A 43 -21.356 -6.171 6.646 1.00 0.00 C ATOM 664 CG ASP A 43 -22.664 -5.550 6.192 1.00 0.00 C ATOM 665 OD1 ASP A 43 -23.192 -5.978 5.144 1.00 0.00 O ATOM 666 OD2 ASP A 43 -23.159 -4.637 6.884 1.00 0.00 O ATOM 0 H ASP A 43 -20.606 -6.403 4.208 1.00 0.00 H new ATOM 0 HA ASP A 43 -20.139 -4.428 6.327 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -21.345 -7.227 6.375 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -21.290 -6.120 7.733 1.00 0.00 H new ATOM 719 N CYS A 47 -11.094 -8.417 7.614 1.00 0.00 N ATOM 720 CA CYS A 47 -9.940 -8.007 6.824 1.00 0.00 C ATOM 721 C CYS A 47 -9.984 -6.510 6.533 1.00 0.00 C ATOM 722 O CYS A 47 -9.446 -6.046 5.527 1.00 0.00 O ATOM 723 CB CYS A 47 -9.896 -8.792 5.512 1.00 0.00 C ATOM 724 SG CYS A 47 -9.832 -10.585 5.729 1.00 0.00 S ATOM 0 HA CYS A 47 -9.039 -8.219 7.400 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -10.776 -8.539 4.920 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -9.024 -8.474 4.940 1.00 0.00 H new ATOM 0 HG CYS A 47 -9.800 -11.162 4.565 1.00 0.00 H new ATOM 730 N LYS A 48 -10.624 -5.759 7.424 1.00 0.00 N ATOM 731 CA LYS A 48 -10.743 -4.314 7.263 1.00 0.00 C ATOM 732 C LYS A 48 -9.376 -3.643 7.335 1.00 0.00 C ATOM 733 O LYS A 48 -9.244 -2.457 7.038 1.00 0.00 O ATOM 734 CB LYS A 48 -11.659 -3.732 8.340 1.00 0.00 C ATOM 735 CG LYS A 48 -12.136 -2.321 8.038 1.00 0.00 C ATOM 736 CD LYS A 48 -12.932 -1.742 9.196 1.00 0.00 C ATOM 737 CE LYS A 48 -13.556 -0.406 8.830 1.00 0.00 C ATOM 738 NZ LYS A 48 -12.532 0.587 8.403 1.00 0.00 N ATOM 0 H LYS A 48 -11.068 -6.127 8.265 1.00 0.00 H new ATOM 0 HA LYS A 48 -11.175 -4.121 6.281 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -12.526 -4.382 8.457 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -11.130 -3.731 9.293 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -11.278 -1.682 7.830 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -12.753 -2.329 7.139 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -13.715 -2.443 9.487 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -12.280 -1.616 10.060 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -14.278 -0.551 8.027 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -14.106 -0.015 9.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -12.986 1.333 7.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -12.087 1.010 9.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -11.806 0.112 7.829 1.00 0.00 H new ATOM 752 N GLU A 49 -8.361 -4.405 7.734 1.00 0.00 N ATOM 753 CA GLU A 49 -7.005 -3.878 7.846 1.00 0.00 C ATOM 754 C GLU A 49 -6.590 -3.168 6.562 1.00 0.00 C ATOM 755 O GLU A 49 -6.010 -2.083 6.602 1.00 0.00 O ATOM 756 CB GLU A 49 -6.019 -5.003 8.163 1.00 0.00 C ATOM 757 CG GLU A 49 -4.615 -4.508 8.474 1.00 0.00 C ATOM 758 CD GLU A 49 -4.564 -3.641 9.718 1.00 0.00 C ATOM 759 OE1 GLU A 49 -4.417 -4.200 10.825 1.00 0.00 O ATOM 760 OE2 GLU A 49 -4.670 -2.404 9.585 1.00 0.00 O ATOM 0 H GLU A 49 -8.452 -5.389 7.985 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.991 -3.155 8.661 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -6.392 -5.573 9.014 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.975 -5.687 7.315 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -3.953 -5.364 8.605 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -4.237 -3.940 7.624 1.00 0.00 H new ATOM 767 N PHE A 50 -6.889 -3.788 5.424 1.00 0.00 N ATOM 768 CA PHE A 50 -6.551 -3.210 4.129 1.00 0.00 C ATOM 769 C PHE A 50 -7.332 -1.919 3.899 1.00 0.00 C ATOM 770 O PHE A 50 -6.796 -0.942 3.376 1.00 0.00 O ATOM 771 CB PHE A 50 -6.844 -4.205 3.004 1.00 0.00 C ATOM 772 CG PHE A 50 -6.084 -5.495 3.124 1.00 0.00 C ATOM 773 CD1 PHE A 50 -4.729 -5.546 2.833 1.00 0.00 C ATOM 774 CD2 PHE A 50 -6.724 -6.657 3.527 1.00 0.00 C ATOM 775 CE1 PHE A 50 -4.028 -6.732 2.943 1.00 0.00 C ATOM 776 CE2 PHE A 50 -6.026 -7.845 3.639 1.00 0.00 C ATOM 777 CZ PHE A 50 -4.677 -7.882 3.347 1.00 0.00 C ATOM 0 H PHE A 50 -7.364 -4.689 5.373 1.00 0.00 H new ATOM 0 HA PHE A 50 -5.485 -2.981 4.126 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -7.912 -4.423 2.993 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -6.604 -3.740 2.048 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -4.216 -4.650 2.517 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -7.779 -6.634 3.756 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -2.973 -6.759 2.713 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -6.535 -8.743 3.955 1.00 0.00 H new ATOM 0 HZ PHE A 50 -4.130 -8.809 3.434 1.00 0.00 H new ATOM 787 N ILE A 51 -8.601 -1.924 4.298 1.00 0.00 N ATOM 788 CA ILE A 51 -9.457 -0.754 4.138 1.00 0.00 C ATOM 789 C ILE A 51 -8.924 0.428 4.942 1.00 0.00 C ATOM 790 O ILE A 51 -8.640 1.488 4.387 1.00 0.00 O ATOM 791 CB ILE A 51 -10.907 -1.055 4.574 1.00 0.00 C ATOM 792 CG1 ILE A 51 -11.485 -2.194 3.732 1.00 0.00 C ATOM 793 CG2 ILE A 51 -11.769 0.195 4.450 1.00 0.00 C ATOM 794 CD1 ILE A 51 -12.827 -2.696 4.224 1.00 0.00 C ATOM 0 H ILE A 51 -9.058 -2.725 4.734 1.00 0.00 H new ATOM 0 HA ILE A 51 -9.454 -0.498 3.079 1.00 0.00 H new ATOM 0 HB ILE A 51 -10.902 -1.365 5.619 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -11.590 -1.855 2.701 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -10.778 -3.023 3.724 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.788 -0.034 4.761 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -11.363 0.981 5.086 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -11.773 0.533 3.414 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -13.173 -3.503 3.578 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.725 -3.067 5.244 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.550 -1.880 4.205 1.00 0.00 H new ATOM 806 N GLU A 52 -8.790 0.237 6.253 1.00 0.00 N ATOM 807 CA GLU A 52 -8.284 1.286 7.133 1.00 0.00 C ATOM 808 C GLU A 52 -6.943 1.816 6.635 1.00 0.00 C ATOM 809 O GLU A 52 -6.701 3.025 6.637 1.00 0.00 O ATOM 810 CB GLU A 52 -8.136 0.756 8.561 1.00 0.00 C ATOM 811 CG GLU A 52 -9.442 0.266 9.165 1.00 0.00 C ATOM 812 CD GLU A 52 -9.281 -0.214 10.595 1.00 0.00 C ATOM 813 OE1 GLU A 52 -8.977 -1.411 10.788 1.00 0.00 O ATOM 814 OE2 GLU A 52 -9.459 0.605 11.520 1.00 0.00 O ATOM 0 H GLU A 52 -9.025 -0.634 6.728 1.00 0.00 H new ATOM 0 HA GLU A 52 -9.003 2.106 7.129 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -7.415 -0.061 8.564 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -7.727 1.545 9.192 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.176 1.072 9.137 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -9.837 -0.547 8.555 1.00 0.00 H new ATOM 821 N LYS A 53 -6.076 0.904 6.206 1.00 0.00 N ATOM 822 CA LYS A 53 -4.759 1.275 5.702 1.00 0.00 C ATOM 823 C LYS A 53 -4.884 2.141 4.452 1.00 0.00 C ATOM 824 O LYS A 53 -4.095 3.063 4.243 1.00 0.00 O ATOM 825 CB LYS A 53 -3.936 0.024 5.402 1.00 0.00 C ATOM 826 CG LYS A 53 -2.589 0.308 4.751 1.00 0.00 C ATOM 827 CD LYS A 53 -1.665 1.076 5.684 1.00 0.00 C ATOM 828 CE LYS A 53 -0.316 1.343 5.037 1.00 0.00 C ATOM 829 NZ LYS A 53 0.354 0.083 4.608 1.00 0.00 N ATOM 0 H LYS A 53 -6.263 -0.099 6.198 1.00 0.00 H new ATOM 0 HA LYS A 53 -4.247 1.855 6.470 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.771 -0.521 6.332 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -4.513 -0.629 4.748 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -2.118 -0.632 4.464 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -2.740 0.881 3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.130 2.022 5.961 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.523 0.509 6.604 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -0.450 1.995 4.174 1.00 0.00 H new ATOM 0 HE3 LYS A 53 0.325 1.874 5.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 1.357 0.273 4.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 0.279 -0.625 5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -0.106 -0.279 3.748 1.00 0.00 H new ATOM 843 N TYR A 54 -5.881 1.839 3.628 1.00 0.00 N ATOM 844 CA TYR A 54 -6.109 2.592 2.400 1.00 0.00 C ATOM 845 C TYR A 54 -6.610 3.999 2.709 1.00 0.00 C ATOM 846 O TYR A 54 -6.210 4.965 2.060 1.00 0.00 O ATOM 847 CB TYR A 54 -7.115 1.863 1.506 1.00 0.00 C ATOM 848 CG TYR A 54 -7.396 2.577 0.203 1.00 0.00 C ATOM 849 CD1 TYR A 54 -6.523 2.470 -0.873 1.00 0.00 C ATOM 850 CD2 TYR A 54 -8.533 3.360 0.049 1.00 0.00 C ATOM 851 CE1 TYR A 54 -6.775 3.124 -2.064 1.00 0.00 C ATOM 852 CE2 TYR A 54 -8.792 4.017 -1.139 1.00 0.00 C ATOM 853 CZ TYR A 54 -7.911 3.896 -2.191 1.00 0.00 C ATOM 854 OH TYR A 54 -8.165 4.551 -3.375 1.00 0.00 O ATOM 0 H TYR A 54 -6.543 1.080 3.787 1.00 0.00 H new ATOM 0 HA TYR A 54 -5.159 2.672 1.872 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -6.738 0.864 1.289 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -8.050 1.739 2.052 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -5.633 1.866 -0.777 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -9.226 3.457 0.871 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -6.086 3.031 -2.891 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -9.681 4.622 -1.242 1.00 0.00 H new ATOM 0 HH TYR A 54 -9.005 5.050 -3.299 1.00 0.00 H new ATOM 864 N LYS A 55 -7.488 4.108 3.704 1.00 0.00 N ATOM 865 CA LYS A 55 -8.045 5.398 4.096 1.00 0.00 C ATOM 866 C LYS A 55 -6.949 6.335 4.596 1.00 0.00 C ATOM 867 O LYS A 55 -6.887 7.500 4.202 1.00 0.00 O ATOM 868 CB LYS A 55 -9.107 5.216 5.184 1.00 0.00 C ATOM 869 CG LYS A 55 -10.240 4.282 4.788 1.00 0.00 C ATOM 870 CD LYS A 55 -11.050 4.836 3.625 1.00 0.00 C ATOM 871 CE LYS A 55 -12.199 3.910 3.259 1.00 0.00 C ATOM 872 NZ LYS A 55 -13.003 4.441 2.125 1.00 0.00 N ATOM 0 H LYS A 55 -7.828 3.318 4.252 1.00 0.00 H new ATOM 0 HA LYS A 55 -8.510 5.843 3.216 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -8.629 4.830 6.084 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -9.524 6.191 5.438 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -9.830 3.309 4.515 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -10.896 4.123 5.644 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.442 5.819 3.888 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -10.401 4.973 2.760 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -11.804 2.929 2.995 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -12.844 3.771 4.127 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.015 4.359 2.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.763 5.441 1.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -12.793 3.895 1.265 1.00 0.00 H new ATOM 886 N GLU A 56 -6.087 5.817 5.467 1.00 0.00 N ATOM 887 CA GLU A 56 -4.994 6.608 6.021 1.00 0.00 C ATOM 888 C GLU A 56 -4.029 7.049 4.927 1.00 0.00 C ATOM 889 O GLU A 56 -3.690 8.230 4.827 1.00 0.00 O ATOM 890 CB GLU A 56 -4.246 5.808 7.088 1.00 0.00 C ATOM 891 CG GLU A 56 -5.104 5.444 8.290 1.00 0.00 C ATOM 892 CD GLU A 56 -4.352 4.622 9.317 1.00 0.00 C ATOM 893 OE1 GLU A 56 -3.610 5.217 10.127 1.00 0.00 O ATOM 894 OE2 GLU A 56 -4.506 3.382 9.314 1.00 0.00 O ATOM 0 H GLU A 56 -6.125 4.855 5.803 1.00 0.00 H new ATOM 0 HA GLU A 56 -5.422 7.499 6.480 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -3.858 4.894 6.639 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.387 6.386 7.427 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -5.471 6.357 8.759 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -5.977 4.886 7.952 1.00 0.00 H new ATOM 901 N CYS A 57 -3.584 6.096 4.109 1.00 0.00 N ATOM 902 CA CYS A 57 -2.661 6.400 3.022 1.00 0.00 C ATOM 903 C CYS A 57 -3.222 7.505 2.136 1.00 0.00 C ATOM 904 O CYS A 57 -2.499 8.414 1.729 1.00 0.00 O ATOM 905 CB CYS A 57 -2.385 5.151 2.185 1.00 0.00 C ATOM 906 SG CYS A 57 -1.226 5.424 0.824 1.00 0.00 S ATOM 0 H CYS A 57 -3.847 5.113 4.179 1.00 0.00 H new ATOM 0 HA CYS A 57 -1.724 6.743 3.460 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -1.990 4.370 2.835 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -3.327 4.782 1.779 1.00 0.00 H new ATOM 0 HG CYS A 57 -0.832 6.663 0.832 1.00 0.00 H new ATOM 912 N MET A 58 -4.516 7.417 1.841 1.00 0.00 N ATOM 913 CA MET A 58 -5.179 8.418 1.015 1.00 0.00 C ATOM 914 C MET A 58 -5.121 9.780 1.693 1.00 0.00 C ATOM 915 O MET A 58 -4.791 10.784 1.064 1.00 0.00 O ATOM 916 CB MET A 58 -6.635 8.023 0.762 1.00 0.00 C ATOM 917 CG MET A 58 -6.799 6.917 -0.268 1.00 0.00 C ATOM 918 SD MET A 58 -6.232 7.411 -1.908 1.00 0.00 S ATOM 919 CE MET A 58 -7.330 8.786 -2.250 1.00 0.00 C ATOM 0 H MET A 58 -5.124 6.664 2.162 1.00 0.00 H new ATOM 0 HA MET A 58 -4.660 8.475 0.058 1.00 0.00 H new ATOM 0 HB2 MET A 58 -7.083 7.701 1.702 1.00 0.00 H new ATOM 0 HB3 MET A 58 -7.188 8.902 0.430 1.00 0.00 H new ATOM 0 HG2 MET A 58 -6.242 6.038 0.056 1.00 0.00 H new ATOM 0 HG3 MET A 58 -7.849 6.628 -0.322 1.00 0.00 H new ATOM 0 HE1 MET A 58 -7.485 8.869 -3.326 1.00 0.00 H new ATOM 0 HE2 MET A 58 -8.287 8.618 -1.757 1.00 0.00 H new ATOM 0 HE3 MET A 58 -6.886 9.708 -1.876 1.00 0.00 H new ATOM 929 N LYS A 59 -5.438 9.799 2.984 1.00 0.00 N ATOM 930 CA LYS A 59 -5.421 11.032 3.761 1.00 0.00 C ATOM 931 C LYS A 59 -4.056 11.707 3.672 1.00 0.00 C ATOM 932 O LYS A 59 -3.959 12.933 3.641 1.00 0.00 O ATOM 933 CB LYS A 59 -5.765 10.735 5.222 1.00 0.00 C ATOM 934 CG LYS A 59 -5.823 11.975 6.101 1.00 0.00 C ATOM 935 CD LYS A 59 -6.120 11.624 7.552 1.00 0.00 C ATOM 936 CE LYS A 59 -7.593 11.305 7.767 1.00 0.00 C ATOM 937 NZ LYS A 59 -7.985 10.012 7.140 1.00 0.00 N ATOM 0 H LYS A 59 -5.710 8.972 3.515 1.00 0.00 H new ATOM 0 HA LYS A 59 -6.168 11.710 3.349 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -6.728 10.226 5.263 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -5.023 10.047 5.628 1.00 0.00 H new ATOM 0 HG2 LYS A 59 -4.874 12.507 6.042 1.00 0.00 H new ATOM 0 HG3 LYS A 59 -6.591 12.651 5.726 1.00 0.00 H new ATOM 0 HD2 LYS A 59 -5.515 10.767 7.850 1.00 0.00 H new ATOM 0 HD3 LYS A 59 -5.831 12.456 8.194 1.00 0.00 H new ATOM 0 HE2 LYS A 59 -7.803 11.267 8.836 1.00 0.00 H new ATOM 0 HE3 LYS A 59 -8.202 12.108 7.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 -8.624 9.496 7.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 -8.471 10.196 6.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 -7.135 9.440 6.964 1.00 0.00 H new ATOM 951 N GLY A 60 -3.004 10.894 3.629 1.00 0.00 N ATOM 952 CA GLY A 60 -1.657 11.428 3.540 1.00 0.00 C ATOM 953 C GLY A 60 -1.398 12.136 2.223 1.00 0.00 C ATOM 954 O GLY A 60 -0.888 13.256 2.206 1.00 0.00 O ATOM 0 H GLY A 60 -3.061 9.876 3.654 1.00 0.00 H new ATOM 0 HA2 GLY A 60 -1.491 12.124 4.362 1.00 0.00 H new ATOM 0 HA3 GLY A 60 -0.939 10.616 3.660 1.00 0.00 H new ATOM 958 N TYR A 61 -1.750 11.482 1.119 1.00 0.00 N ATOM 959 CA TYR A 61 -1.548 12.055 -0.206 1.00 0.00 C ATOM 960 C TYR A 61 -2.857 12.605 -0.770 1.00 0.00 C ATOM 961 O TYR A 61 -3.152 12.441 -1.955 1.00 0.00 O ATOM 962 CB TYR A 61 -0.972 10.998 -1.149 1.00 0.00 C ATOM 963 CG TYR A 61 0.211 10.256 -0.570 1.00 0.00 C ATOM 964 CD1 TYR A 61 1.481 10.816 -0.581 1.00 0.00 C ATOM 965 CD2 TYR A 61 0.055 8.994 -0.009 1.00 0.00 C ATOM 966 CE1 TYR A 61 2.564 10.140 -0.050 1.00 0.00 C ATOM 967 CE2 TYR A 61 1.131 8.312 0.524 1.00 0.00 C ATOM 968 CZ TYR A 61 2.384 8.889 0.501 1.00 0.00 C ATOM 969 OH TYR A 61 3.459 8.212 1.032 1.00 0.00 O ATOM 0 H TYR A 61 -2.176 10.555 1.117 1.00 0.00 H new ATOM 0 HA TYR A 61 -0.842 12.881 -0.118 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -1.754 10.281 -1.400 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -0.670 11.478 -2.080 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.626 11.796 -1.011 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -0.924 8.539 0.010 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.546 10.590 -0.067 1.00 0.00 H new ATOM 0 HE2 TYR A 61 0.992 7.332 0.957 1.00 0.00 H new ATOM 0 HH TYR A 61 3.161 7.346 1.380 1.00 0.00 H new ATOM 979 N GLY A 62 -3.637 13.261 0.084 1.00 0.00 N ATOM 980 CA GLY A 62 -4.903 13.824 -0.350 1.00 0.00 C ATOM 981 C GLY A 62 -5.967 12.765 -0.562 1.00 0.00 C ATOM 982 O GLY A 62 -6.011 12.123 -1.611 1.00 0.00 O ATOM 0 H GLY A 62 -3.415 13.413 1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -5.252 14.541 0.393 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -4.753 14.375 -1.279 1.00 0.00 H new ATOM 986 N PHE A 63 -6.826 12.581 0.436 1.00 0.00 N ATOM 987 CA PHE A 63 -7.890 11.587 0.356 1.00 0.00 C ATOM 988 C PHE A 63 -8.943 11.988 -0.673 1.00 0.00 C ATOM 989 O PHE A 63 -9.185 13.174 -0.899 1.00 0.00 O ATOM 990 CB PHE A 63 -8.543 11.393 1.724 1.00 0.00 C ATOM 991 CG PHE A 63 -9.170 12.639 2.275 1.00 0.00 C ATOM 992 CD1 PHE A 63 -8.423 13.530 3.024 1.00 0.00 C ATOM 993 CD2 PHE A 63 -10.505 12.914 2.045 1.00 0.00 C ATOM 994 CE1 PHE A 63 -8.999 14.678 3.537 1.00 0.00 C ATOM 995 CE2 PHE A 63 -11.089 14.059 2.553 1.00 0.00 C ATOM 996 CZ PHE A 63 -10.334 14.943 3.300 1.00 0.00 C ATOM 0 H PHE A 63 -6.806 13.107 1.309 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.443 10.645 0.038 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -9.305 10.617 1.646 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -7.792 11.033 2.427 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -7.379 13.327 3.210 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -11.099 12.226 1.461 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -8.406 15.366 4.122 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -12.133 14.262 2.367 1.00 0.00 H new ATOM 0 HZ PHE A 63 -10.787 15.839 3.698 1.00 0.00 H new ATOM 1006 N GLU A 64 -9.563 10.990 -1.293 1.00 0.00 N ATOM 1007 CA GLU A 64 -10.592 11.230 -2.297 1.00 0.00 C ATOM 1008 C GLU A 64 -11.803 10.333 -2.057 1.00 0.00 C ATOM 1009 O GLU A 64 -12.870 10.549 -2.631 1.00 0.00 O ATOM 1010 CB GLU A 64 -10.030 10.993 -3.699 1.00 0.00 C ATOM 1011 CG GLU A 64 -8.873 11.912 -4.054 1.00 0.00 C ATOM 1012 CD GLU A 64 -8.300 11.625 -5.429 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -8.786 12.224 -6.411 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -7.365 10.803 -5.524 1.00 0.00 O ATOM 0 H GLU A 64 -9.370 10.004 -1.117 1.00 0.00 H new ATOM 0 HA GLU A 64 -10.912 12.269 -2.216 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -9.698 9.958 -3.778 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -10.828 11.129 -4.429 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -9.211 12.947 -4.014 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -8.086 11.805 -3.307 1.00 0.00 H new ATOM 1021 N VAL A 65 -11.626 9.328 -1.204 1.00 0.00 N ATOM 1022 CA VAL A 65 -12.701 8.398 -0.883 1.00 0.00 C ATOM 1023 C VAL A 65 -13.418 8.813 0.406 1.00 0.00 C ATOM 1024 O VAL A 65 -12.771 9.158 1.395 1.00 0.00 O ATOM 1025 CB VAL A 65 -12.168 6.957 -0.733 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -11.191 6.856 0.428 1.00 0.00 C ATOM 1027 CG2 VAL A 65 -13.315 5.974 -0.562 1.00 0.00 C ATOM 0 H VAL A 65 -10.747 9.138 -0.723 1.00 0.00 H new ATOM 0 HA VAL A 65 -13.410 8.426 -1.711 1.00 0.00 H new ATOM 0 HB VAL A 65 -11.632 6.699 -1.646 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -10.830 5.831 0.512 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -10.348 7.524 0.253 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -11.694 7.141 1.352 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -12.917 4.965 -0.458 1.00 0.00 H new ATOM 0 HG22 VAL A 65 -13.886 6.232 0.330 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -13.966 6.019 -1.435 1.00 0.00 H new