USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 302 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 NoAdj-H: A 557 HIS HE2 : A 557 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD NoAdj-H: A 561 HIS HE2 : A 561 HIS NE2 : A 100 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 152:sc= -0.464 (180deg=-1.72!) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 533 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 536 GLN : amide:sc= -0.189 X(o=-0.19,f=-0.58) USER MOD Single : A 537 HIS : no HD1:sc= -0.363 K(o=-0.36,f=-1.4) USER MOD Single : A 540 HIS : no HD1:sc= -0.135 X(o=-0.13,f=-0.0079) USER MOD Single : A 542 GLN : amide:sc= -0.0488 K(o=-0.049,f=-1.7!) USER MOD Single : A 546 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 548 TYR OH : rot 180:sc= 0 USER MOD Single : A 550 LYS NZ :NH3+ -159:sc= -0.119 (180deg=-0.551) USER MOD Single : A 551 THR OG1 : rot 180:sc= 0 USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= -0.101 X(o=-0.1,f=-0.0014) USER MOD Single : A 562 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.943 -5.293 -21.349 1.00 0.00 N ATOM 2 CA MET A 1 -9.471 -6.322 -20.385 1.00 0.00 C ATOM 3 C MET A 1 -10.313 -6.312 -19.113 1.00 0.00 C ATOM 4 O MET A 1 -10.710 -5.253 -18.628 1.00 0.00 O ATOM 5 CB MET A 1 -8.004 -6.039 -20.051 1.00 0.00 C ATOM 6 CG MET A 1 -7.140 -7.288 -20.002 1.00 0.00 C ATOM 7 SD MET A 1 -6.519 -7.768 -21.625 1.00 0.00 S ATOM 8 CE MET A 1 -5.633 -6.285 -22.100 1.00 0.00 C ATOM 0 H1 MET A 1 -9.353 -5.322 -22.205 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.933 -5.485 -21.605 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.874 -4.351 -20.913 1.00 0.00 H new ATOM 0 HA MET A 1 -9.570 -7.309 -20.836 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.596 -5.354 -20.794 1.00 0.00 H new ATOM 0 HB3 MET A 1 -7.951 -5.532 -19.087 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.298 -7.116 -19.331 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.720 -8.110 -19.582 1.00 0.00 H new ATOM 0 HE1 MET A 1 -4.820 -6.548 -22.777 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.315 -5.598 -22.601 1.00 0.00 H new ATOM 0 HE3 MET A 1 -5.224 -5.805 -21.211 1.00 0.00 H new ATOM 20 N ASP A 530 -10.583 -7.499 -18.579 1.00 0.00 N ATOM 21 CA ASP A 530 -11.380 -7.627 -17.365 1.00 0.00 C ATOM 22 C ASP A 530 -11.063 -8.935 -16.640 1.00 0.00 C ATOM 23 O ASP A 530 -11.650 -9.975 -16.939 1.00 0.00 O ATOM 24 CB ASP A 530 -12.872 -7.562 -17.702 1.00 0.00 C ATOM 25 CG ASP A 530 -13.579 -6.429 -16.983 1.00 0.00 C ATOM 26 OD1 ASP A 530 -13.298 -5.256 -17.305 1.00 0.00 O ATOM 27 OD2 ASP A 530 -14.412 -6.716 -16.098 1.00 0.00 O ATOM 0 H ASP A 530 -10.262 -8.385 -18.968 1.00 0.00 H new ATOM 0 HA ASP A 530 -11.128 -6.798 -16.704 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -12.993 -7.437 -18.778 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -13.343 -8.508 -17.435 1.00 0.00 H new ATOM 32 N PRO A 531 -10.129 -8.901 -15.672 1.00 0.00 N ATOM 33 CA PRO A 531 -9.743 -10.092 -14.908 1.00 0.00 C ATOM 34 C PRO A 531 -10.863 -10.582 -13.997 1.00 0.00 C ATOM 35 O PRO A 531 -10.952 -11.770 -13.691 1.00 0.00 O ATOM 36 CB PRO A 531 -8.548 -9.615 -14.079 1.00 0.00 C ATOM 37 CG PRO A 531 -8.727 -8.141 -13.966 1.00 0.00 C ATOM 38 CD PRO A 531 -9.380 -7.704 -15.247 1.00 0.00 C ATOM 0 HA PRO A 531 -9.515 -10.936 -15.559 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -8.534 -10.088 -13.097 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -7.605 -9.863 -14.566 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -9.347 -7.888 -13.106 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -7.769 -7.641 -13.826 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -10.040 -6.851 -15.091 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -8.643 -7.405 -15.992 1.00 0.00 H new ATOM 46 N GLY A 532 -11.717 -9.658 -13.568 1.00 0.00 N ATOM 47 CA GLY A 532 -12.821 -10.016 -12.697 1.00 0.00 C ATOM 48 C GLY A 532 -12.503 -9.793 -11.232 1.00 0.00 C ATOM 49 O GLY A 532 -13.350 -9.325 -10.471 1.00 0.00 O ATOM 0 H GLY A 532 -11.664 -8.668 -13.808 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -13.698 -9.429 -12.968 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -13.078 -11.064 -12.854 1.00 0.00 H new ATOM 53 N LYS A 533 -11.280 -10.129 -10.835 1.00 0.00 N ATOM 54 CA LYS A 533 -10.853 -9.964 -9.451 1.00 0.00 C ATOM 55 C LYS A 533 -9.721 -8.946 -9.347 1.00 0.00 C ATOM 56 O LYS A 533 -8.936 -8.780 -10.280 1.00 0.00 O ATOM 57 CB LYS A 533 -10.402 -11.306 -8.871 1.00 0.00 C ATOM 58 CG LYS A 533 -9.180 -11.888 -9.565 1.00 0.00 C ATOM 59 CD LYS A 533 -8.227 -12.530 -8.570 1.00 0.00 C ATOM 60 CE LYS A 533 -7.315 -13.541 -9.246 1.00 0.00 C ATOM 61 NZ LYS A 533 -6.548 -14.348 -8.256 1.00 0.00 N ATOM 0 H LYS A 533 -10.567 -10.517 -11.453 1.00 0.00 H new ATOM 0 HA LYS A 533 -11.703 -9.595 -8.877 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -10.182 -11.179 -7.811 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -11.224 -12.018 -8.943 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -9.496 -12.630 -10.299 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -8.661 -11.100 -10.111 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -7.625 -11.758 -8.091 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -8.798 -13.023 -7.783 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -7.911 -14.205 -9.872 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -6.621 -13.020 -9.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -5.938 -15.025 -8.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -5.960 -13.717 -7.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -7.210 -14.866 -7.643 1.00 0.00 H new ATOM 75 N LYS A 534 -9.645 -8.269 -8.206 1.00 0.00 N ATOM 76 CA LYS A 534 -8.609 -7.268 -7.980 1.00 0.00 C ATOM 77 C LYS A 534 -8.421 -7.007 -6.489 1.00 0.00 C ATOM 78 O LYS A 534 -9.330 -6.522 -5.814 1.00 0.00 O ATOM 79 CB LYS A 534 -8.964 -5.964 -8.700 1.00 0.00 C ATOM 80 CG LYS A 534 -7.802 -5.358 -9.469 1.00 0.00 C ATOM 81 CD LYS A 534 -8.253 -4.194 -10.336 1.00 0.00 C ATOM 82 CE LYS A 534 -7.941 -2.857 -9.682 1.00 0.00 C ATOM 83 NZ LYS A 534 -9.029 -1.864 -9.899 1.00 0.00 N ATOM 0 H LYS A 534 -10.288 -8.395 -7.424 1.00 0.00 H new ATOM 0 HA LYS A 534 -7.672 -7.653 -8.383 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -9.787 -6.152 -9.390 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -9.321 -5.240 -7.968 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -7.039 -5.017 -8.769 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -7.341 -6.122 -10.095 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -7.759 -4.249 -11.306 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -9.325 -4.269 -10.519 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -7.791 -3.003 -8.612 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -7.007 -2.465 -10.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -8.777 -0.967 -9.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -9.156 -1.705 -10.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -9.915 -2.226 -9.492 1.00 0.00 H new ATOM 97 N LYS A 535 -7.237 -7.331 -5.980 1.00 0.00 N ATOM 98 CA LYS A 535 -6.931 -7.132 -4.569 1.00 0.00 C ATOM 99 C LYS A 535 -6.379 -5.732 -4.324 1.00 0.00 C ATOM 100 O LYS A 535 -5.726 -5.150 -5.191 1.00 0.00 O ATOM 101 CB LYS A 535 -5.924 -8.180 -4.090 1.00 0.00 C ATOM 102 CG LYS A 535 -6.571 -9.451 -3.566 1.00 0.00 C ATOM 103 CD LYS A 535 -5.528 -10.472 -3.141 1.00 0.00 C ATOM 104 CE LYS A 535 -5.958 -11.220 -1.890 1.00 0.00 C ATOM 105 NZ LYS A 535 -5.543 -10.510 -0.648 1.00 0.00 N ATOM 0 H LYS A 535 -6.474 -7.733 -6.524 1.00 0.00 H new ATOM 0 HA LYS A 535 -7.857 -7.243 -4.004 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -5.258 -8.435 -4.914 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -5.307 -7.746 -3.304 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -7.213 -9.211 -2.719 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -7.209 -9.881 -4.338 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -5.361 -11.182 -3.951 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -4.579 -9.969 -2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -7.041 -11.341 -1.894 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -5.525 -12.220 -1.898 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -5.855 -11.052 0.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -4.507 -10.416 -0.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -5.976 -9.565 -0.627 1.00 0.00 H new ATOM 119 N GLN A 536 -6.644 -5.196 -3.137 1.00 0.00 N ATOM 120 CA GLN A 536 -6.173 -3.864 -2.777 1.00 0.00 C ATOM 121 C GLN A 536 -5.593 -3.856 -1.367 1.00 0.00 C ATOM 122 O GLN A 536 -6.085 -4.554 -0.480 1.00 0.00 O ATOM 123 CB GLN A 536 -7.315 -2.851 -2.879 1.00 0.00 C ATOM 124 CG GLN A 536 -7.592 -2.388 -4.300 1.00 0.00 C ATOM 125 CD GLN A 536 -8.813 -1.494 -4.394 1.00 0.00 C ATOM 126 OE1 GLN A 536 -9.053 -0.658 -3.523 1.00 0.00 O ATOM 127 NE2 GLN A 536 -9.593 -1.667 -5.455 1.00 0.00 N ATOM 0 H GLN A 536 -7.183 -5.664 -2.408 1.00 0.00 H new ATOM 0 HA GLN A 536 -5.385 -3.582 -3.476 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -8.221 -3.295 -2.467 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -7.077 -1.984 -2.263 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -6.723 -1.851 -4.679 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -7.733 -3.258 -4.941 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -9.356 -2.372 -6.153 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -10.429 -1.095 -5.572 1.00 0.00 H new ATOM 136 N HIS A 537 -4.545 -3.065 -1.167 1.00 0.00 N ATOM 137 CA HIS A 537 -3.898 -2.968 0.137 1.00 0.00 C ATOM 138 C HIS A 537 -4.058 -1.569 0.722 1.00 0.00 C ATOM 139 O HIS A 537 -3.643 -0.581 0.116 1.00 0.00 O ATOM 140 CB HIS A 537 -2.413 -3.319 0.020 1.00 0.00 C ATOM 141 CG HIS A 537 -2.152 -4.549 -0.793 1.00 0.00 C ATOM 142 ND1 HIS A 537 -3.050 -5.584 -0.930 1.00 0.00 N ATOM 143 CD2 HIS A 537 -1.062 -4.900 -1.524 1.00 0.00 C ATOM 144 CE1 HIS A 537 -2.492 -6.511 -1.721 1.00 0.00 C ATOM 145 NE2 HIS A 537 -1.286 -6.143 -2.109 1.00 0.00 N ATOM 0 H HIS A 537 -4.125 -2.482 -1.891 1.00 0.00 H new ATOM 0 HA HIS A 537 -4.380 -3.679 0.808 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -1.883 -2.478 -0.428 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -2.001 -3.460 1.019 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -0.165 -4.309 -1.634 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -2.968 -7.438 -2.004 1.00 0.00 H new ATOM 0 HE2 HIS A 537 -0.649 -6.662 -2.713 1.00 0.00 H new ATOM 153 N ILE A 538 -4.661 -1.493 1.903 1.00 0.00 N ATOM 154 CA ILE A 538 -4.877 -0.215 2.571 1.00 0.00 C ATOM 155 C ILE A 538 -3.973 -0.074 3.791 1.00 0.00 C ATOM 156 O ILE A 538 -3.694 -1.051 4.485 1.00 0.00 O ATOM 157 CB ILE A 538 -6.345 -0.049 3.010 1.00 0.00 C ATOM 158 CG1 ILE A 538 -7.289 -0.340 1.841 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.581 1.353 3.553 1.00 0.00 C ATOM 160 CD1 ILE A 538 -8.490 -1.175 2.227 1.00 0.00 C ATOM 0 H ILE A 538 -5.009 -2.302 2.418 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.633 0.564 1.849 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.553 -0.765 3.805 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.634 0.604 1.419 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -6.735 -0.856 1.057 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.622 1.454 3.859 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.932 1.524 4.412 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -6.358 2.086 2.778 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -9.115 -1.342 1.349 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -8.155 -2.134 2.621 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -9.067 -0.651 2.989 1.00 0.00 H new ATOM 172 N CYS A 539 -3.519 1.148 4.047 1.00 0.00 N ATOM 173 CA CYS A 539 -2.647 1.418 5.183 1.00 0.00 C ATOM 174 C CYS A 539 -3.402 1.259 6.498 1.00 0.00 C ATOM 175 O CYS A 539 -4.091 2.177 6.945 1.00 0.00 O ATOM 176 CB CYS A 539 -2.066 2.830 5.080 1.00 0.00 C ATOM 177 SG CYS A 539 -0.364 2.887 4.475 1.00 0.00 S ATOM 0 H CYS A 539 -3.741 1.968 3.482 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.832 0.695 5.165 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.696 3.423 4.417 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.107 3.300 6.062 1.00 0.00 H new ATOM 182 N HIS A 540 -3.267 0.090 7.116 1.00 0.00 N ATOM 183 CA HIS A 540 -3.936 -0.187 8.381 1.00 0.00 C ATOM 184 C HIS A 540 -3.504 0.808 9.455 1.00 0.00 C ATOM 185 O HIS A 540 -4.249 1.082 10.396 1.00 0.00 O ATOM 186 CB HIS A 540 -3.635 -1.616 8.838 1.00 0.00 C ATOM 187 CG HIS A 540 -4.769 -2.567 8.611 1.00 0.00 C ATOM 188 ND1 HIS A 540 -4.626 -3.808 8.030 1.00 0.00 N ATOM 189 CD2 HIS A 540 -6.089 -2.439 8.901 1.00 0.00 C ATOM 190 CE1 HIS A 540 -5.836 -4.382 7.985 1.00 0.00 C ATOM 191 NE2 HIS A 540 -6.758 -3.593 8.502 1.00 0.00 N ATOM 0 H HIS A 540 -2.700 -0.680 6.761 1.00 0.00 H new ATOM 0 HA HIS A 540 -5.010 -0.082 8.227 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -2.754 -1.980 8.309 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -3.387 -1.605 9.899 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -6.547 -1.579 9.367 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -6.031 -5.363 7.578 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -7.755 -3.788 8.591 1.00 0.00 H new ATOM 199 N ILE A 541 -2.297 1.346 9.308 1.00 0.00 N ATOM 200 CA ILE A 541 -1.770 2.310 10.266 1.00 0.00 C ATOM 201 C ILE A 541 -2.647 3.556 10.331 1.00 0.00 C ATOM 202 O ILE A 541 -3.302 3.918 9.354 1.00 0.00 O ATOM 203 CB ILE A 541 -0.329 2.728 9.912 1.00 0.00 C ATOM 204 CG1 ILE A 541 0.554 1.494 9.729 1.00 0.00 C ATOM 205 CG2 ILE A 541 0.243 3.637 10.991 1.00 0.00 C ATOM 206 CD1 ILE A 541 0.594 0.593 10.944 1.00 0.00 C ATOM 0 H ILE A 541 -1.667 1.131 8.535 1.00 0.00 H new ATOM 0 HA ILE A 541 -1.768 1.818 11.239 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.350 3.280 8.973 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.192 0.922 8.875 1.00 0.00 H new ATOM 0 HG13 ILE A 541 1.568 1.815 9.491 1.00 0.00 H new ATOM 0 HG21 ILE A 541 1.261 3.922 10.725 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -0.374 4.532 11.078 1.00 0.00 H new ATOM 0 HG23 ILE A 541 0.252 3.109 11.944 1.00 0.00 H new ATOM 0 HD11 ILE A 541 1.239 -0.262 10.742 1.00 0.00 H new ATOM 0 HD12 ILE A 541 0.984 1.149 11.797 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -0.413 0.242 11.170 1.00 0.00 H new ATOM 218 N GLN A 542 -2.653 4.206 11.489 1.00 0.00 N ATOM 219 CA GLN A 542 -3.446 5.409 11.687 1.00 0.00 C ATOM 220 C GLN A 542 -2.773 6.618 11.046 1.00 0.00 C ATOM 221 O GLN A 542 -1.792 7.144 11.570 1.00 0.00 O ATOM 222 CB GLN A 542 -3.662 5.664 13.180 1.00 0.00 C ATOM 223 CG GLN A 542 -4.755 4.805 13.793 1.00 0.00 C ATOM 224 CD GLN A 542 -4.682 4.762 15.307 1.00 0.00 C ATOM 225 OE1 GLN A 542 -3.717 5.235 15.907 1.00 0.00 O ATOM 226 NE2 GLN A 542 -5.705 4.192 15.933 1.00 0.00 N ATOM 0 H GLN A 542 -2.115 3.917 12.306 1.00 0.00 H new ATOM 0 HA GLN A 542 -4.413 5.258 11.207 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -2.727 5.481 13.710 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -3.912 6.715 13.328 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -5.728 5.191 13.491 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -4.679 3.791 13.400 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -6.485 3.813 15.396 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -5.711 4.133 16.951 1.00 0.00 H new ATOM 235 N GLY A 543 -3.307 7.056 9.910 1.00 0.00 N ATOM 236 CA GLY A 543 -2.742 8.202 9.221 1.00 0.00 C ATOM 237 C GLY A 543 -2.978 8.158 7.724 1.00 0.00 C ATOM 238 O GLY A 543 -3.665 9.019 7.173 1.00 0.00 O ATOM 0 H GLY A 543 -4.119 6.639 9.455 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -3.177 9.116 9.627 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -1.670 8.246 9.415 1.00 0.00 H new ATOM 242 N CYS A 544 -2.406 7.157 7.064 1.00 0.00 N ATOM 243 CA CYS A 544 -2.555 7.008 5.622 1.00 0.00 C ATOM 244 C CYS A 544 -3.869 6.314 5.278 1.00 0.00 C ATOM 245 O CYS A 544 -4.609 5.888 6.165 1.00 0.00 O ATOM 246 CB CYS A 544 -1.381 6.211 5.054 1.00 0.00 C ATOM 247 SG CYS A 544 -0.860 6.728 3.402 1.00 0.00 S ATOM 0 H CYS A 544 -1.835 6.437 7.505 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.565 8.002 5.176 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -0.534 6.300 5.734 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.655 5.156 5.022 1.00 0.00 H new ATOM 252 N GLY A 545 -4.153 6.205 3.985 1.00 0.00 N ATOM 253 CA GLY A 545 -5.377 5.562 3.544 1.00 0.00 C ATOM 254 C GLY A 545 -5.437 5.404 2.038 1.00 0.00 C ATOM 255 O GLY A 545 -6.506 5.514 1.438 1.00 0.00 O ATOM 0 H GLY A 545 -3.557 6.551 3.233 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.458 4.581 4.013 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.233 6.148 3.879 1.00 0.00 H new ATOM 259 N LYS A 546 -4.286 5.147 1.427 1.00 0.00 N ATOM 260 CA LYS A 546 -4.209 4.975 -0.019 1.00 0.00 C ATOM 261 C LYS A 546 -4.477 3.525 -0.409 1.00 0.00 C ATOM 262 O LYS A 546 -4.869 2.710 0.426 1.00 0.00 O ATOM 263 CB LYS A 546 -2.835 5.411 -0.533 1.00 0.00 C ATOM 264 CG LYS A 546 -1.694 4.531 -0.046 1.00 0.00 C ATOM 265 CD LYS A 546 -0.438 5.345 0.225 1.00 0.00 C ATOM 266 CE LYS A 546 0.567 5.216 -0.908 1.00 0.00 C ATOM 267 NZ LYS A 546 1.134 6.536 -1.301 1.00 0.00 N ATOM 0 H LYS A 546 -3.393 5.053 1.911 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.975 5.602 -0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.846 5.407 -1.623 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.649 6.438 -0.220 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.996 4.013 0.864 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.479 3.766 -0.792 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.705 6.393 0.358 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.018 5.012 1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.375 4.550 -0.603 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.084 4.757 -1.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 1.815 6.405 -2.076 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 0.367 7.163 -1.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.617 6.963 -0.485 1.00 0.00 H new ATOM 281 N VAL A 547 -4.264 3.209 -1.682 1.00 0.00 N ATOM 282 CA VAL A 547 -4.484 1.857 -2.181 1.00 0.00 C ATOM 283 C VAL A 547 -3.227 1.303 -2.842 1.00 0.00 C ATOM 284 O VAL A 547 -2.346 2.057 -3.254 1.00 0.00 O ATOM 285 CB VAL A 547 -5.644 1.813 -3.194 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.991 0.374 -3.547 1.00 0.00 C ATOM 287 CG2 VAL A 547 -6.862 2.546 -2.646 1.00 0.00 C ATOM 0 H VAL A 547 -3.939 3.871 -2.387 1.00 0.00 H new ATOM 0 HA VAL A 547 -4.740 1.241 -1.319 1.00 0.00 H new ATOM 0 HB VAL A 547 -5.325 2.319 -4.105 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -6.812 0.363 -4.264 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -5.120 -0.113 -3.986 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -6.289 -0.160 -2.645 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -7.671 2.504 -3.376 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -7.185 2.073 -1.719 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -6.603 3.587 -2.451 1.00 0.00 H new ATOM 297 N TYR A 548 -3.151 -0.020 -2.941 1.00 0.00 N ATOM 298 CA TYR A 548 -2.002 -0.678 -3.553 1.00 0.00 C ATOM 299 C TYR A 548 -2.409 -2.011 -4.174 1.00 0.00 C ATOM 300 O TYR A 548 -3.394 -2.623 -3.763 1.00 0.00 O ATOM 301 CB TYR A 548 -0.902 -0.900 -2.513 1.00 0.00 C ATOM 302 CG TYR A 548 0.165 0.172 -2.521 1.00 0.00 C ATOM 303 CD1 TYR A 548 0.966 0.374 -3.638 1.00 0.00 C ATOM 304 CD2 TYR A 548 0.371 0.982 -1.411 1.00 0.00 C ATOM 305 CE1 TYR A 548 1.942 1.352 -3.649 1.00 0.00 C ATOM 306 CE2 TYR A 548 1.345 1.963 -1.415 1.00 0.00 C ATOM 307 CZ TYR A 548 2.127 2.144 -2.535 1.00 0.00 C ATOM 308 OH TYR A 548 3.097 3.119 -2.543 1.00 0.00 O ATOM 0 H TYR A 548 -3.872 -0.658 -2.605 1.00 0.00 H new ATOM 0 HA TYR A 548 -1.620 -0.031 -4.342 1.00 0.00 H new ATOM 0 HB2 TYR A 548 -1.354 -0.943 -1.522 1.00 0.00 H new ATOM 0 HB3 TYR A 548 -0.434 -1.868 -2.693 1.00 0.00 H new ATOM 0 HD1 TYR A 548 0.823 -0.244 -4.512 1.00 0.00 H new ATOM 0 HD2 TYR A 548 -0.240 0.843 -0.531 1.00 0.00 H new ATOM 0 HE1 TYR A 548 2.557 1.496 -4.525 1.00 0.00 H new ATOM 0 HE2 TYR A 548 1.492 2.585 -0.544 1.00 0.00 H new ATOM 0 HH TYR A 548 3.097 3.588 -1.682 1.00 0.00 H new ATOM 318 N GLY A 549 -1.645 -2.453 -5.168 1.00 0.00 N ATOM 319 CA GLY A 549 -1.944 -3.709 -5.830 1.00 0.00 C ATOM 320 C GLY A 549 -0.926 -4.789 -5.521 1.00 0.00 C ATOM 321 O GLY A 549 -1.239 -5.979 -5.576 1.00 0.00 O ATOM 0 H GLY A 549 -0.825 -1.964 -5.526 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -2.933 -4.050 -5.525 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -1.981 -3.548 -6.907 1.00 0.00 H new ATOM 325 N LYS A 550 0.296 -4.377 -5.198 1.00 0.00 N ATOM 326 CA LYS A 550 1.362 -5.322 -4.882 1.00 0.00 C ATOM 327 C LYS A 550 1.929 -5.063 -3.490 1.00 0.00 C ATOM 328 O LYS A 550 2.096 -3.914 -3.081 1.00 0.00 O ATOM 329 CB LYS A 550 2.477 -5.230 -5.925 1.00 0.00 C ATOM 330 CG LYS A 550 2.093 -5.801 -7.280 1.00 0.00 C ATOM 331 CD LYS A 550 2.601 -7.224 -7.450 1.00 0.00 C ATOM 332 CE LYS A 550 2.067 -7.857 -8.724 1.00 0.00 C ATOM 333 NZ LYS A 550 0.578 -7.856 -8.764 1.00 0.00 N ATOM 0 H LYS A 550 0.573 -3.396 -5.148 1.00 0.00 H new ATOM 0 HA LYS A 550 0.938 -6.326 -4.898 1.00 0.00 H new ATOM 0 HB2 LYS A 550 2.762 -4.185 -6.048 1.00 0.00 H new ATOM 0 HB3 LYS A 550 3.355 -5.758 -5.553 1.00 0.00 H new ATOM 0 HG2 LYS A 550 1.009 -5.785 -7.388 1.00 0.00 H new ATOM 0 HG3 LYS A 550 2.501 -5.171 -8.070 1.00 0.00 H new ATOM 0 HD2 LYS A 550 3.691 -7.222 -7.472 1.00 0.00 H new ATOM 0 HD3 LYS A 550 2.301 -7.824 -6.591 1.00 0.00 H new ATOM 0 HE2 LYS A 550 2.454 -7.316 -9.588 1.00 0.00 H new ATOM 0 HE3 LYS A 550 2.431 -8.881 -8.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 0.248 -8.581 -9.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 0.205 -8.064 -7.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 0.240 -6.922 -9.071 1.00 0.00 H new ATOM 347 N THR A 551 2.224 -6.139 -2.768 1.00 0.00 N ATOM 348 CA THR A 551 2.774 -6.029 -1.422 1.00 0.00 C ATOM 349 C THR A 551 4.209 -5.515 -1.462 1.00 0.00 C ATOM 350 O THR A 551 4.664 -4.845 -0.535 1.00 0.00 O ATOM 351 CB THR A 551 2.725 -7.384 -0.715 1.00 0.00 C ATOM 352 OG1 THR A 551 3.198 -7.274 0.616 1.00 0.00 O ATOM 353 CG2 THR A 551 3.548 -8.450 -1.407 1.00 0.00 C ATOM 0 H THR A 551 2.091 -7.097 -3.092 1.00 0.00 H new ATOM 0 HA THR A 551 2.166 -5.315 -0.866 1.00 0.00 H new ATOM 0 HB THR A 551 1.677 -7.683 -0.738 1.00 0.00 H new ATOM 0 HG1 THR A 551 3.157 -8.151 1.051 1.00 0.00 H new ATOM 0 HG21 THR A 551 3.470 -9.386 -0.854 1.00 0.00 H new ATOM 0 HG22 THR A 551 3.176 -8.595 -2.421 1.00 0.00 H new ATOM 0 HG23 THR A 551 4.591 -8.137 -1.444 1.00 0.00 H new ATOM 361 N SER A 552 4.918 -5.827 -2.543 1.00 0.00 N ATOM 362 CA SER A 552 6.301 -5.389 -2.701 1.00 0.00 C ATOM 363 C SER A 552 6.405 -3.874 -2.565 1.00 0.00 C ATOM 364 O SER A 552 7.435 -3.348 -2.145 1.00 0.00 O ATOM 365 CB SER A 552 6.848 -5.832 -4.059 1.00 0.00 C ATOM 366 OG SER A 552 8.265 -5.802 -4.072 1.00 0.00 O ATOM 0 H SER A 552 4.559 -6.380 -3.321 1.00 0.00 H new ATOM 0 HA SER A 552 6.897 -5.850 -1.913 1.00 0.00 H new ATOM 0 HB2 SER A 552 6.500 -6.840 -4.283 1.00 0.00 H new ATOM 0 HB3 SER A 552 6.460 -5.180 -4.841 1.00 0.00 H new ATOM 0 HG SER A 552 8.590 -6.091 -4.950 1.00 0.00 H new ATOM 372 N HIS A 553 5.328 -3.178 -2.915 1.00 0.00 N ATOM 373 CA HIS A 553 5.296 -1.725 -2.823 1.00 0.00 C ATOM 374 C HIS A 553 5.147 -1.283 -1.371 1.00 0.00 C ATOM 375 O HIS A 553 5.583 -0.195 -0.993 1.00 0.00 O ATOM 376 CB HIS A 553 4.145 -1.164 -3.662 1.00 0.00 C ATOM 377 CG HIS A 553 4.468 -1.048 -5.119 1.00 0.00 C ATOM 378 ND1 HIS A 553 3.599 -1.397 -6.129 1.00 0.00 N ATOM 379 CD2 HIS A 553 5.596 -0.606 -5.732 1.00 0.00 C ATOM 380 CE1 HIS A 553 4.213 -1.165 -7.298 1.00 0.00 C ATOM 381 NE2 HIS A 553 5.427 -0.683 -7.112 1.00 0.00 N ATOM 0 H HIS A 553 4.467 -3.598 -3.265 1.00 0.00 H new ATOM 0 HA HIS A 553 6.238 -1.336 -3.211 1.00 0.00 H new ATOM 0 HB2 HIS A 553 3.272 -1.806 -3.542 1.00 0.00 H new ATOM 0 HB3 HIS A 553 3.873 -0.180 -3.279 1.00 0.00 H new ATOM 0 HD2 HIS A 553 6.483 -0.251 -5.229 1.00 0.00 H new ATOM 0 HE1 HIS A 553 3.771 -1.349 -8.266 1.00 0.00 H new ATOM 0 HE2 HIS A 553 6.102 -0.421 -7.830 1.00 0.00 H new ATOM 389 N LEU A 554 4.529 -2.138 -0.560 1.00 0.00 N ATOM 390 CA LEU A 554 4.323 -1.841 0.853 1.00 0.00 C ATOM 391 C LEU A 554 5.658 -1.660 1.569 1.00 0.00 C ATOM 392 O LEU A 554 5.766 -0.879 2.514 1.00 0.00 O ATOM 393 CB LEU A 554 3.520 -2.962 1.518 1.00 0.00 C ATOM 394 CG LEU A 554 2.229 -2.514 2.206 1.00 0.00 C ATOM 395 CD1 LEU A 554 1.042 -2.675 1.269 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.007 -3.302 3.489 1.00 0.00 C ATOM 0 H LEU A 554 4.162 -3.042 -0.858 1.00 0.00 H new ATOM 0 HA LEU A 554 3.762 -0.909 0.927 1.00 0.00 H new ATOM 0 HB2 LEU A 554 3.271 -3.707 0.763 1.00 0.00 H new ATOM 0 HB3 LEU A 554 4.154 -3.455 2.255 1.00 0.00 H new ATOM 0 HG LEU A 554 2.324 -1.459 2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 554 0.132 -2.352 1.775 1.00 0.00 H new ATOM 0 HD12 LEU A 554 1.197 -2.067 0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 554 0.945 -3.722 0.982 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.084 -2.970 3.965 1.00 0.00 H new ATOM 0 HD22 LEU A 554 1.933 -4.364 3.255 1.00 0.00 H new ATOM 0 HD23 LEU A 554 2.845 -3.137 4.167 1.00 0.00 H new ATOM 408 N ARG A 555 6.671 -2.391 1.114 1.00 0.00 N ATOM 409 CA ARG A 555 7.997 -2.314 1.713 1.00 0.00 C ATOM 410 C ARG A 555 8.598 -0.920 1.532 1.00 0.00 C ATOM 411 O ARG A 555 9.125 -0.333 2.476 1.00 0.00 O ATOM 412 CB ARG A 555 8.916 -3.388 1.110 1.00 0.00 C ATOM 413 CG ARG A 555 9.732 -2.918 -0.087 1.00 0.00 C ATOM 414 CD ARG A 555 10.602 -4.035 -0.641 1.00 0.00 C ATOM 415 NE ARG A 555 11.752 -3.517 -1.379 1.00 0.00 N ATOM 416 CZ ARG A 555 12.747 -2.834 -0.817 1.00 0.00 C ATOM 417 NH1 ARG A 555 12.738 -2.586 0.487 1.00 0.00 N ATOM 418 NH2 ARG A 555 13.754 -2.397 -1.561 1.00 0.00 N ATOM 0 H ARG A 555 6.598 -3.043 0.333 1.00 0.00 H new ATOM 0 HA ARG A 555 7.903 -2.500 2.783 1.00 0.00 H new ATOM 0 HB2 ARG A 555 9.598 -3.741 1.883 1.00 0.00 H new ATOM 0 HB3 ARG A 555 8.308 -4.241 0.808 1.00 0.00 H new ATOM 0 HG2 ARG A 555 9.061 -2.557 -0.867 1.00 0.00 H new ATOM 0 HG3 ARG A 555 10.361 -2.078 0.207 1.00 0.00 H new ATOM 0 HD2 ARG A 555 10.950 -4.664 0.178 1.00 0.00 H new ATOM 0 HD3 ARG A 555 10.005 -4.668 -1.297 1.00 0.00 H new ATOM 0 HE ARG A 555 11.795 -3.689 -2.384 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.966 -2.919 1.064 1.00 0.00 H new ATOM 0 HH12 ARG A 555 13.503 -2.062 0.912 1.00 0.00 H new ATOM 0 HH21 ARG A 555 13.766 -2.584 -2.564 1.00 0.00 H new ATOM 0 HH22 ARG A 555 14.516 -1.874 -1.131 1.00 0.00 H new ATOM 432 N ALA A 556 8.514 -0.399 0.311 1.00 0.00 N ATOM 433 CA ALA A 556 9.047 0.920 0.005 1.00 0.00 C ATOM 434 C ALA A 556 8.221 2.015 0.671 1.00 0.00 C ATOM 435 O ALA A 556 8.750 3.055 1.063 1.00 0.00 O ATOM 436 CB ALA A 556 9.093 1.134 -1.501 1.00 0.00 C ATOM 0 H ALA A 556 8.081 -0.873 -0.482 1.00 0.00 H new ATOM 0 HA ALA A 556 10.061 0.975 0.401 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.494 2.125 -1.716 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.732 0.378 -1.957 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.086 1.053 -1.911 1.00 0.00 H new ATOM 442 N HIS A 557 6.920 1.775 0.793 1.00 0.00 N ATOM 443 CA HIS A 557 6.020 2.737 1.408 1.00 0.00 C ATOM 444 C HIS A 557 6.113 2.677 2.931 1.00 0.00 C ATOM 445 O HIS A 557 6.033 3.701 3.608 1.00 0.00 O ATOM 446 CB HIS A 557 4.580 2.479 0.956 1.00 0.00 C ATOM 447 CG HIS A 557 3.565 3.311 1.678 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.808 4.584 2.144 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.284 3.024 2.023 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.693 5.020 2.746 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.739 4.111 2.699 1.00 0.00 N ATOM 0 H HIS A 557 6.467 0.919 0.472 1.00 0.00 H new ATOM 0 HA HIS A 557 6.319 3.735 1.088 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.503 2.675 -0.113 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.345 1.425 1.104 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.681 5.103 2.048 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.770 2.099 1.807 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.589 5.990 3.209 1.00 0.00 H new ATOM 459 N LEU A 558 6.279 1.470 3.462 1.00 0.00 N ATOM 460 CA LEU A 558 6.378 1.277 4.904 1.00 0.00 C ATOM 461 C LEU A 558 7.570 2.038 5.474 1.00 0.00 C ATOM 462 O LEU A 558 7.458 2.708 6.501 1.00 0.00 O ATOM 463 CB LEU A 558 6.502 -0.212 5.232 1.00 0.00 C ATOM 464 CG LEU A 558 5.174 -0.943 5.434 1.00 0.00 C ATOM 465 CD1 LEU A 558 5.415 -2.404 5.783 1.00 0.00 C ATOM 466 CD2 LEU A 558 4.353 -0.262 6.519 1.00 0.00 C ATOM 0 H LEU A 558 6.348 0.611 2.916 1.00 0.00 H new ATOM 0 HA LEU A 558 5.469 1.668 5.362 1.00 0.00 H new ATOM 0 HB2 LEU A 558 7.050 -0.701 4.427 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.100 -0.321 6.137 1.00 0.00 H new ATOM 0 HG LEU A 558 4.613 -0.903 4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 558 4.458 -2.907 5.923 1.00 0.00 H new ATOM 0 HD12 LEU A 558 5.963 -2.886 4.974 1.00 0.00 H new ATOM 0 HD13 LEU A 558 5.996 -2.467 6.703 1.00 0.00 H new ATOM 0 HD21 LEU A 558 3.411 -0.794 6.651 1.00 0.00 H new ATOM 0 HD22 LEU A 558 4.909 -0.272 7.456 1.00 0.00 H new ATOM 0 HD23 LEU A 558 4.150 0.769 6.228 1.00 0.00 H new ATOM 478 N ARG A 559 8.711 1.930 4.802 1.00 0.00 N ATOM 479 CA ARG A 559 9.924 2.610 5.241 1.00 0.00 C ATOM 480 C ARG A 559 9.709 4.119 5.304 1.00 0.00 C ATOM 481 O ARG A 559 10.327 4.810 6.114 1.00 0.00 O ATOM 482 CB ARG A 559 11.087 2.284 4.302 1.00 0.00 C ATOM 483 CG ARG A 559 10.781 2.549 2.838 1.00 0.00 C ATOM 484 CD ARG A 559 11.985 2.257 1.956 1.00 0.00 C ATOM 485 NE ARG A 559 12.907 3.389 1.894 1.00 0.00 N ATOM 486 CZ ARG A 559 14.097 3.344 1.299 1.00 0.00 C ATOM 487 NH1 ARG A 559 14.513 2.228 0.715 1.00 0.00 N ATOM 488 NH2 ARG A 559 14.873 4.419 1.288 1.00 0.00 N ATOM 0 H ARG A 559 8.821 1.378 3.951 1.00 0.00 H new ATOM 0 HA ARG A 559 10.168 2.255 6.242 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.956 2.874 4.595 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.358 1.235 4.424 1.00 0.00 H new ATOM 0 HG2 ARG A 559 9.940 1.931 2.523 1.00 0.00 H new ATOM 0 HG3 ARG A 559 10.479 3.588 2.711 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.511 1.382 2.339 1.00 0.00 H new ATOM 0 HD3 ARG A 559 11.646 2.010 0.950 1.00 0.00 H new ATOM 0 HE ARG A 559 12.622 4.265 2.332 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.920 1.398 0.720 1.00 0.00 H new ATOM 0 HH12 ARG A 559 15.426 2.200 0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 559 14.558 5.280 1.735 1.00 0.00 H new ATOM 0 HH22 ARG A 559 15.785 4.385 0.832 1.00 0.00 H new ATOM 502 N TRP A 560 8.828 4.623 4.447 1.00 0.00 N ATOM 503 CA TRP A 560 8.530 6.050 4.408 1.00 0.00 C ATOM 504 C TRP A 560 7.745 6.474 5.645 1.00 0.00 C ATOM 505 O TRP A 560 7.877 7.602 6.120 1.00 0.00 O ATOM 506 CB TRP A 560 7.739 6.394 3.145 1.00 0.00 C ATOM 507 CG TRP A 560 8.590 6.472 1.915 1.00 0.00 C ATOM 508 CD1 TRP A 560 8.371 5.840 0.724 1.00 0.00 C ATOM 509 CD2 TRP A 560 9.798 7.225 1.754 1.00 0.00 C ATOM 510 NE1 TRP A 560 9.369 6.154 -0.166 1.00 0.00 N ATOM 511 CE2 TRP A 560 10.257 7.002 0.442 1.00 0.00 C ATOM 512 CE3 TRP A 560 10.536 8.066 2.592 1.00 0.00 C ATOM 513 CZ2 TRP A 560 11.419 7.590 -0.050 1.00 0.00 C ATOM 514 CZ3 TRP A 560 11.689 8.649 2.103 1.00 0.00 C ATOM 515 CH2 TRP A 560 12.121 8.409 0.792 1.00 0.00 C ATOM 0 H TRP A 560 8.308 4.065 3.770 1.00 0.00 H new ATOM 0 HA TRP A 560 9.475 6.593 4.394 1.00 0.00 H new ATOM 0 HB2 TRP A 560 6.964 5.643 2.995 1.00 0.00 H new ATOM 0 HB3 TRP A 560 7.234 7.349 3.290 1.00 0.00 H new ATOM 0 HD1 TRP A 560 7.536 5.189 0.513 1.00 0.00 H new ATOM 0 HE1 TRP A 560 9.438 5.811 -1.124 1.00 0.00 H new ATOM 0 HE3 TRP A 560 10.210 8.257 3.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 11.754 7.406 -1.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 12.267 9.300 2.742 1.00 0.00 H new ATOM 0 HH2 TRP A 560 13.026 8.880 0.439 1.00 0.00 H new ATOM 526 N HIS A 561 6.927 5.562 6.161 1.00 0.00 N ATOM 527 CA HIS A 561 6.120 5.840 7.344 1.00 0.00 C ATOM 528 C HIS A 561 6.988 5.878 8.597 1.00 0.00 C ATOM 529 O HIS A 561 6.861 6.781 9.425 1.00 0.00 O ATOM 530 CB HIS A 561 5.026 4.783 7.500 1.00 0.00 C ATOM 531 CG HIS A 561 3.752 5.132 6.795 1.00 0.00 C ATOM 532 ND1 HIS A 561 3.033 6.281 7.035 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.070 4.456 5.836 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.959 6.269 6.235 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.934 5.183 5.485 1.00 0.00 N ATOM 0 H HIS A 561 6.805 4.624 5.779 1.00 0.00 H new ATOM 0 HA HIS A 561 5.656 6.818 7.215 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.395 3.831 7.117 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.818 4.641 8.560 1.00 0.00 H new ATOM 0 HD1 HIS A 561 3.275 7.012 7.704 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.361 3.506 5.412 1.00 0.00 H new ATOM 0 HE1 HIS A 561 1.210 7.047 6.207 1.00 0.00 H new ATOM 543 N THR A 562 7.869 4.893 8.731 1.00 0.00 N ATOM 544 CA THR A 562 8.758 4.813 9.884 1.00 0.00 C ATOM 545 C THR A 562 9.844 5.881 9.809 1.00 0.00 C ATOM 546 O THR A 562 10.761 5.792 8.993 1.00 0.00 O ATOM 547 CB THR A 562 9.395 3.425 9.967 1.00 0.00 C ATOM 548 OG1 THR A 562 10.221 3.321 11.113 1.00 0.00 O ATOM 549 CG2 THR A 562 10.240 3.082 8.760 1.00 0.00 C ATOM 0 H THR A 562 7.987 4.138 8.055 1.00 0.00 H new ATOM 0 HA THR A 562 8.165 4.987 10.782 1.00 0.00 H new ATOM 0 HB THR A 562 8.560 2.726 10.017 1.00 0.00 H new ATOM 0 HG1 THR A 562 10.618 2.426 11.150 1.00 0.00 H new ATOM 0 HG21 THR A 562 10.662 2.085 8.883 1.00 0.00 H new ATOM 0 HG22 THR A 562 9.620 3.106 7.864 1.00 0.00 H new ATOM 0 HG23 THR A 562 11.047 3.808 8.663 1.00 0.00 H new ATOM 557 N GLY A 563 9.733 6.891 10.665 1.00 0.00 N ATOM 558 CA GLY A 563 10.712 7.962 10.680 1.00 0.00 C ATOM 559 C GLY A 563 10.193 9.232 10.034 1.00 0.00 C ATOM 560 O GLY A 563 10.142 9.337 8.809 1.00 0.00 O ATOM 0 H GLY A 563 8.982 6.987 11.349 1.00 0.00 H new ATOM 0 HA2 GLY A 563 10.999 8.173 11.710 1.00 0.00 H new ATOM 0 HA3 GLY A 563 11.612 7.635 10.159 1.00 0.00 H new ATOM 564 N GLU A 564 9.807 10.198 10.861 1.00 0.00 N ATOM 565 CA GLU A 564 9.290 11.468 10.365 1.00 0.00 C ATOM 566 C GLU A 564 10.120 12.635 10.888 1.00 0.00 C ATOM 567 O GLU A 564 11.026 12.451 11.701 1.00 0.00 O ATOM 568 CB GLU A 564 7.827 11.643 10.777 1.00 0.00 C ATOM 569 CG GLU A 564 6.864 10.773 9.985 1.00 0.00 C ATOM 570 CD GLU A 564 5.587 11.504 9.617 1.00 0.00 C ATOM 571 OE1 GLU A 564 4.772 11.769 10.526 1.00 0.00 O ATOM 572 OE2 GLU A 564 5.401 11.809 8.421 1.00 0.00 O ATOM 0 H GLU A 564 9.842 10.125 11.878 1.00 0.00 H new ATOM 0 HA GLU A 564 9.355 11.458 9.277 1.00 0.00 H new ATOM 0 HB2 GLU A 564 7.726 11.410 11.837 1.00 0.00 H new ATOM 0 HB3 GLU A 564 7.546 12.689 10.652 1.00 0.00 H new ATOM 0 HG2 GLU A 564 7.356 10.428 9.076 1.00 0.00 H new ATOM 0 HG3 GLU A 564 6.616 9.887 10.569 1.00 0.00 H new ATOM 579 N ARG A 565 9.805 13.838 10.416 1.00 0.00 N ATOM 580 CA ARG A 565 10.523 15.036 10.837 1.00 0.00 C ATOM 581 C ARG A 565 9.575 16.034 11.494 1.00 0.00 C ATOM 582 O ARG A 565 10.019 16.749 12.417 1.00 0.00 O ATOM 583 CB ARG A 565 11.216 15.687 9.639 1.00 0.00 C ATOM 584 CG ARG A 565 10.284 15.951 8.466 1.00 0.00 C ATOM 585 CD ARG A 565 10.394 17.386 7.976 1.00 0.00 C ATOM 586 NE ARG A 565 10.145 17.495 6.540 1.00 0.00 N ATOM 587 CZ ARG A 565 11.047 17.201 5.607 1.00 0.00 C ATOM 588 NH1 ARG A 565 12.257 16.779 5.953 1.00 0.00 N ATOM 589 NH2 ARG A 565 10.738 17.329 4.324 1.00 0.00 N ATOM 590 OXT ARG A 565 8.398 16.092 11.081 1.00 0.00 O ATOM 0 H ARG A 565 9.058 14.008 9.743 1.00 0.00 H new ATOM 0 HA ARG A 565 11.276 14.741 11.568 1.00 0.00 H new ATOM 0 HB2 ARG A 565 11.663 16.629 9.956 1.00 0.00 H new ATOM 0 HB3 ARG A 565 12.031 15.043 9.307 1.00 0.00 H new ATOM 0 HG2 ARG A 565 10.522 15.268 7.650 1.00 0.00 H new ATOM 0 HG3 ARG A 565 9.256 15.745 8.764 1.00 0.00 H new ATOM 0 HD2 ARG A 565 9.681 18.009 8.516 1.00 0.00 H new ATOM 0 HD3 ARG A 565 11.388 17.771 8.202 1.00 0.00 H new ATOM 0 HE ARG A 565 9.226 17.815 6.235 1.00 0.00 H new ATOM 0 HH11 ARG A 565 12.500 16.679 6.939 1.00 0.00 H new ATOM 0 HH12 ARG A 565 12.944 16.555 5.233 1.00 0.00 H new ATOM 0 HH21 ARG A 565 9.809 17.653 4.053 1.00 0.00 H new ATOM 0 HH22 ARG A 565 11.429 17.104 3.608 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 0.527 4.977 4.046 1.00 0.00 ZN