USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=8 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 151:sc= 0 (180deg=-0.674) USER MOD Single : A 1 MET N :NH3+ 132:sc= 0.0234 (180deg=-0.0146) USER MOD Single : A 533 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 534 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0455) USER MOD Single : A 535 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 536 GLN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 537 HIS : no HE2:sc= -1.15 X(o=-1.1,f=-0.99) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 542 GLN : amide:sc= -0.497 X(o=-0.5,f=-0.035) 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+ 180:sc= 0 (180deg=0) 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= -0.292 X(o=-0.29,f=-0.43) USER MOD Single : A 562 THR OG1 : rot -62:sc= 0.738 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -20.133 -8.938 -2.289 1.00 0.00 N ATOM 2 CA MET A 1 -19.197 -9.841 -3.009 1.00 0.00 C ATOM 3 C MET A 1 -17.745 -9.461 -2.737 1.00 0.00 C ATOM 4 O MET A 1 -17.420 -8.283 -2.583 1.00 0.00 O ATOM 5 CB MET A 1 -19.493 -9.756 -4.507 1.00 0.00 C ATOM 6 CG MET A 1 -19.270 -8.371 -5.093 1.00 0.00 C ATOM 7 SD MET A 1 -18.566 -8.424 -6.752 1.00 0.00 S ATOM 8 CE MET A 1 -16.855 -8.020 -6.407 1.00 0.00 C ATOM 0 H1 MET A 1 -20.871 -8.609 -2.944 1.00 0.00 H new ATOM 0 H2 MET A 1 -20.574 -9.453 -1.501 1.00 0.00 H new ATOM 0 H3 MET A 1 -19.609 -8.120 -1.918 1.00 0.00 H new ATOM 0 HA MET A 1 -19.341 -10.862 -2.654 1.00 0.00 H new ATOM 0 HB2 MET A 1 -18.862 -10.471 -5.035 1.00 0.00 H new ATOM 0 HB3 MET A 1 -20.527 -10.054 -4.682 1.00 0.00 H new ATOM 0 HG2 MET A 1 -20.219 -7.836 -5.122 1.00 0.00 H new ATOM 0 HG3 MET A 1 -18.606 -7.806 -4.439 1.00 0.00 H new ATOM 0 HE1 MET A 1 -16.213 -8.488 -7.153 1.00 0.00 H new ATOM 0 HE2 MET A 1 -16.723 -6.939 -6.441 1.00 0.00 H new ATOM 0 HE3 MET A 1 -16.587 -8.387 -5.416 1.00 0.00 H new ATOM 20 N ASP A 530 -16.876 -10.465 -2.680 1.00 0.00 N ATOM 21 CA ASP A 530 -15.458 -10.235 -2.428 1.00 0.00 C ATOM 22 C ASP A 530 -14.691 -10.075 -3.738 1.00 0.00 C ATOM 23 O ASP A 530 -15.180 -10.450 -4.803 1.00 0.00 O ATOM 24 CB ASP A 530 -14.870 -11.391 -1.616 1.00 0.00 C ATOM 25 CG ASP A 530 -14.914 -11.129 -0.123 1.00 0.00 C ATOM 26 OD1 ASP A 530 -15.810 -10.383 0.323 1.00 0.00 O ATOM 27 OD2 ASP A 530 -14.052 -11.671 0.600 1.00 0.00 O ATOM 0 H ASP A 530 -17.129 -11.445 -2.805 1.00 0.00 H new ATOM 0 HA ASP A 530 -15.360 -9.312 -1.857 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -15.421 -12.305 -1.838 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -13.838 -11.559 -1.923 1.00 0.00 H new ATOM 32 N PRO A 531 -13.471 -9.513 -3.675 1.00 0.00 N ATOM 33 CA PRO A 531 -12.636 -9.305 -4.863 1.00 0.00 C ATOM 34 C PRO A 531 -12.113 -10.616 -5.440 1.00 0.00 C ATOM 35 O PRO A 531 -12.132 -11.651 -4.773 1.00 0.00 O ATOM 36 CB PRO A 531 -11.479 -8.452 -4.340 1.00 0.00 C ATOM 37 CG PRO A 531 -11.400 -8.770 -2.887 1.00 0.00 C ATOM 38 CD PRO A 531 -12.812 -9.038 -2.445 1.00 0.00 C ATOM 0 HA PRO A 531 -13.193 -8.839 -5.676 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -10.546 -8.695 -4.850 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -11.665 -7.390 -4.503 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -10.765 -9.638 -2.711 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -10.967 -7.940 -2.329 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -12.850 -9.787 -1.654 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -13.289 -8.138 -2.056 1.00 0.00 H new ATOM 46 N GLY A 532 -11.646 -10.565 -6.683 1.00 0.00 N ATOM 47 CA GLY A 532 -11.124 -11.755 -7.329 1.00 0.00 C ATOM 48 C GLY A 532 -9.728 -11.550 -7.883 1.00 0.00 C ATOM 49 O GLY A 532 -8.755 -12.075 -7.343 1.00 0.00 O ATOM 0 H GLY A 532 -11.620 -9.721 -7.255 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -11.110 -12.577 -6.613 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -11.793 -12.048 -8.138 1.00 0.00 H new ATOM 53 N LYS A 533 -9.630 -10.783 -8.964 1.00 0.00 N ATOM 54 CA LYS A 533 -8.342 -10.509 -9.592 1.00 0.00 C ATOM 55 C LYS A 533 -8.185 -9.021 -9.886 1.00 0.00 C ATOM 56 O LYS A 533 -8.896 -8.465 -10.723 1.00 0.00 O ATOM 57 CB LYS A 533 -8.200 -11.314 -10.885 1.00 0.00 C ATOM 58 CG LYS A 533 -6.787 -11.320 -11.445 1.00 0.00 C ATOM 59 CD LYS A 533 -6.780 -11.621 -12.935 1.00 0.00 C ATOM 60 CE LYS A 533 -5.591 -12.485 -13.323 1.00 0.00 C ATOM 61 NZ LYS A 533 -5.718 -13.015 -14.709 1.00 0.00 N ATOM 0 H LYS A 533 -10.426 -10.340 -9.423 1.00 0.00 H new ATOM 0 HA LYS A 533 -7.557 -10.808 -8.898 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -8.513 -12.342 -10.700 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -8.877 -10.905 -11.634 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -6.319 -10.352 -11.266 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -6.189 -12.065 -10.919 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -7.705 -12.129 -13.209 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -6.751 -10.687 -13.496 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -4.675 -11.900 -13.241 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -5.502 -13.316 -12.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -4.887 -13.599 -14.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -6.579 -13.594 -14.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -5.777 -12.222 -15.380 1.00 0.00 H new ATOM 75 N LYS A 534 -7.250 -8.381 -9.192 1.00 0.00 N ATOM 76 CA LYS A 534 -6.999 -6.957 -9.379 1.00 0.00 C ATOM 77 C LYS A 534 -5.526 -6.630 -9.149 1.00 0.00 C ATOM 78 O LYS A 534 -4.828 -7.342 -8.427 1.00 0.00 O ATOM 79 CB LYS A 534 -7.875 -6.135 -8.430 1.00 0.00 C ATOM 80 CG LYS A 534 -8.685 -5.057 -9.131 1.00 0.00 C ATOM 81 CD LYS A 534 -9.437 -4.188 -8.135 1.00 0.00 C ATOM 82 CE LYS A 534 -10.635 -4.919 -7.549 1.00 0.00 C ATOM 83 NZ LYS A 534 -10.427 -5.265 -6.115 1.00 0.00 N ATOM 0 H LYS A 534 -6.653 -8.826 -8.495 1.00 0.00 H new ATOM 0 HA LYS A 534 -7.252 -6.699 -10.407 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -8.555 -6.805 -7.905 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -7.241 -5.669 -7.676 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -8.021 -4.434 -9.731 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -9.393 -5.521 -9.818 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -8.764 -3.888 -7.332 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -9.772 -3.275 -8.628 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -11.524 -4.296 -7.647 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -10.819 -5.829 -8.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -11.312 -5.639 -5.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -9.681 -5.985 -6.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -10.143 -4.413 -5.590 1.00 0.00 H new ATOM 97 N LYS A 535 -5.062 -5.549 -9.766 1.00 0.00 N ATOM 98 CA LYS A 535 -3.672 -5.127 -9.628 1.00 0.00 C ATOM 99 C LYS A 535 -3.585 -3.722 -9.042 1.00 0.00 C ATOM 100 O LYS A 535 -3.827 -2.733 -9.734 1.00 0.00 O ATOM 101 CB LYS A 535 -2.967 -5.172 -10.986 1.00 0.00 C ATOM 102 CG LYS A 535 -2.253 -6.487 -11.257 1.00 0.00 C ATOM 103 CD LYS A 535 -1.879 -6.626 -12.724 1.00 0.00 C ATOM 104 CE LYS A 535 -2.852 -7.531 -13.463 1.00 0.00 C ATOM 105 NZ LYS A 535 -2.202 -8.228 -14.607 1.00 0.00 N ATOM 0 H LYS A 535 -5.627 -4.949 -10.366 1.00 0.00 H new ATOM 0 HA LYS A 535 -3.175 -5.816 -8.945 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -3.701 -4.997 -11.773 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -2.244 -4.358 -11.038 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -1.354 -6.547 -10.644 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -2.895 -7.318 -10.964 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -1.868 -5.642 -13.193 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -0.870 -7.030 -12.807 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -3.258 -8.269 -12.771 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -3.692 -6.940 -13.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -2.898 -8.835 -15.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -1.837 -7.524 -15.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -1.416 -8.812 -14.256 1.00 0.00 H new ATOM 119 N GLN A 536 -3.236 -3.642 -7.762 1.00 0.00 N ATOM 120 CA GLN A 536 -3.116 -2.358 -7.081 1.00 0.00 C ATOM 121 C GLN A 536 -2.537 -2.538 -5.680 1.00 0.00 C ATOM 122 O GLN A 536 -2.994 -3.385 -4.913 1.00 0.00 O ATOM 123 CB GLN A 536 -4.481 -1.669 -7.001 1.00 0.00 C ATOM 124 CG GLN A 536 -4.611 -0.470 -7.927 1.00 0.00 C ATOM 125 CD GLN A 536 -6.055 -0.130 -8.240 1.00 0.00 C ATOM 126 OE1 GLN A 536 -6.960 -0.437 -7.464 1.00 0.00 O ATOM 127 NE2 GLN A 536 -6.278 0.509 -9.383 1.00 0.00 N ATOM 0 H GLN A 536 -3.031 -4.451 -7.176 1.00 0.00 H new ATOM 0 HA GLN A 536 -2.436 -1.730 -7.657 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -5.259 -2.392 -7.245 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -4.656 -1.346 -5.975 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -4.130 0.393 -7.468 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -4.080 -0.674 -8.857 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -5.498 0.744 -9.997 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -7.229 0.765 -9.647 1.00 0.00 H new ATOM 136 N HIS A 537 -1.528 -1.737 -5.355 1.00 0.00 N ATOM 137 CA HIS A 537 -0.886 -1.808 -4.047 1.00 0.00 C ATOM 138 C HIS A 537 -1.460 -0.760 -3.100 1.00 0.00 C ATOM 139 O HIS A 537 -1.153 0.427 -3.213 1.00 0.00 O ATOM 140 CB HIS A 537 0.625 -1.613 -4.186 1.00 0.00 C ATOM 141 CG HIS A 537 1.289 -2.660 -5.026 1.00 0.00 C ATOM 142 ND1 HIS A 537 0.685 -3.838 -5.404 1.00 0.00 N ATOM 143 CD2 HIS A 537 2.535 -2.688 -5.563 1.00 0.00 C ATOM 144 CE1 HIS A 537 1.563 -4.531 -6.143 1.00 0.00 C ATOM 145 NE2 HIS A 537 2.701 -3.876 -6.270 1.00 0.00 N ATOM 0 H HIS A 537 -1.137 -1.031 -5.979 1.00 0.00 H new ATOM 0 HA HIS A 537 -1.082 -2.795 -3.628 1.00 0.00 H new ATOM 0 HB2 HIS A 537 0.818 -0.633 -4.622 1.00 0.00 H new ATOM 0 HB3 HIS A 537 1.076 -1.615 -3.194 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -0.262 -4.131 -5.164 1.00 0.00 H new ATOM 0 HD2 HIS A 537 3.279 -1.912 -5.459 1.00 0.00 H new ATOM 0 HE1 HIS A 537 1.364 -5.499 -6.578 1.00 0.00 H new ATOM 153 N ILE A 538 -2.292 -1.206 -2.165 1.00 0.00 N ATOM 154 CA ILE A 538 -2.906 -0.307 -1.196 1.00 0.00 C ATOM 155 C ILE A 538 -2.226 -0.420 0.164 1.00 0.00 C ATOM 156 O ILE A 538 -1.778 -1.497 0.557 1.00 0.00 O ATOM 157 CB ILE A 538 -4.410 -0.598 -1.031 1.00 0.00 C ATOM 158 CG1 ILE A 538 -5.091 -0.665 -2.400 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.064 0.462 -0.156 1.00 0.00 C ATOM 160 CD1 ILE A 538 -5.278 -2.075 -2.914 1.00 0.00 C ATOM 0 H ILE A 538 -2.556 -2.185 -2.058 1.00 0.00 H new ATOM 0 HA ILE A 538 -2.781 0.705 -1.580 1.00 0.00 H new ATOM 0 HB ILE A 538 -4.527 -1.565 -0.541 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -6.064 -0.178 -2.337 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -4.498 -0.100 -3.120 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.126 0.241 -0.050 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -4.593 0.463 0.827 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -4.941 1.442 -0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -5.766 -2.045 -3.888 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -4.306 -2.559 -3.010 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -5.896 -2.638 -2.215 1.00 0.00 H new ATOM 172 N CYS A 539 -2.151 0.698 0.879 1.00 0.00 N ATOM 173 CA CYS A 539 -1.524 0.722 2.195 1.00 0.00 C ATOM 174 C CYS A 539 -2.267 -0.186 3.169 1.00 0.00 C ATOM 175 O CYS A 539 -3.287 0.201 3.738 1.00 0.00 O ATOM 176 CB CYS A 539 -1.485 2.151 2.742 1.00 0.00 C ATOM 177 SG CYS A 539 0.028 2.552 3.645 1.00 0.00 S ATOM 0 H CYS A 539 -2.516 1.598 0.569 1.00 0.00 H new ATOM 0 HA CYS A 539 -0.504 0.354 2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -1.597 2.850 1.913 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.340 2.300 3.402 1.00 0.00 H new ATOM 182 N HIS A 540 -1.747 -1.395 3.358 1.00 0.00 N ATOM 183 CA HIS A 540 -2.360 -2.358 4.266 1.00 0.00 C ATOM 184 C HIS A 540 -2.486 -1.775 5.671 1.00 0.00 C ATOM 185 O HIS A 540 -3.384 -2.143 6.428 1.00 0.00 O ATOM 186 CB HIS A 540 -1.538 -3.647 4.308 1.00 0.00 C ATOM 187 CG HIS A 540 -1.901 -4.624 3.233 1.00 0.00 C ATOM 188 ND1 HIS A 540 -3.144 -5.205 3.111 1.00 0.00 N ATOM 189 CD2 HIS A 540 -1.154 -5.122 2.215 1.00 0.00 C ATOM 190 CE1 HIS A 540 -3.114 -6.020 2.048 1.00 0.00 C ATOM 191 NE2 HIS A 540 -1.929 -6.005 1.468 1.00 0.00 N ATOM 0 H HIS A 540 -0.903 -1.731 2.894 1.00 0.00 H new ATOM 0 HA HIS A 540 -3.359 -2.586 3.894 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -0.481 -3.397 4.218 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -1.672 -4.122 5.280 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -0.122 -4.873 2.016 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -3.951 -6.612 1.710 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -1.640 -6.531 0.643 1.00 0.00 H new ATOM 199 N ILE A 541 -1.581 -0.863 6.010 1.00 0.00 N ATOM 200 CA ILE A 541 -1.590 -0.226 7.321 1.00 0.00 C ATOM 201 C ILE A 541 -2.736 0.773 7.437 1.00 0.00 C ATOM 202 O ILE A 541 -3.164 1.362 6.444 1.00 0.00 O ATOM 203 CB ILE A 541 -0.259 0.500 7.601 1.00 0.00 C ATOM 204 CG1 ILE A 541 0.917 -0.463 7.434 1.00 0.00 C ATOM 205 CG2 ILE A 541 -0.263 1.101 8.999 1.00 0.00 C ATOM 206 CD1 ILE A 541 0.832 -1.682 8.326 1.00 0.00 C ATOM 0 H ILE A 541 -0.831 -0.548 5.394 1.00 0.00 H new ATOM 0 HA ILE A 541 -1.725 -1.017 8.058 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.148 1.310 6.880 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.966 -0.786 6.394 1.00 0.00 H new ATOM 0 HG13 ILE A 541 1.844 0.069 7.647 1.00 0.00 H new ATOM 0 HG21 ILE A 541 0.684 1.609 9.179 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -1.081 1.816 9.085 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.395 0.308 9.735 1.00 0.00 H new ATOM 0 HD11 ILE A 541 1.699 -2.320 8.154 1.00 0.00 H new ATOM 0 HD12 ILE A 541 0.814 -1.369 9.370 1.00 0.00 H new ATOM 0 HD13 ILE A 541 -0.078 -2.237 8.098 1.00 0.00 H new ATOM 218 N GLN A 542 -3.228 0.959 8.657 1.00 0.00 N ATOM 219 CA GLN A 542 -4.321 1.885 8.907 1.00 0.00 C ATOM 220 C GLN A 542 -3.806 3.318 9.014 1.00 0.00 C ATOM 221 O GLN A 542 -3.980 3.978 10.039 1.00 0.00 O ATOM 222 CB GLN A 542 -5.064 1.496 10.187 1.00 0.00 C ATOM 223 CG GLN A 542 -6.239 0.562 9.948 1.00 0.00 C ATOM 224 CD GLN A 542 -7.167 0.475 11.143 1.00 0.00 C ATOM 225 OE1 GLN A 542 -8.306 0.938 11.095 1.00 0.00 O ATOM 226 NE2 GLN A 542 -6.682 -0.122 12.226 1.00 0.00 N ATOM 0 H GLN A 542 -2.885 0.478 9.489 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.012 1.830 8.066 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -4.364 1.018 10.872 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -5.423 2.400 10.678 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -6.801 0.907 9.080 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -5.864 -0.434 9.710 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -5.731 -0.492 12.222 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -7.260 -0.211 13.062 1.00 0.00 H new ATOM 235 N GLY A 543 -3.169 3.794 7.949 1.00 0.00 N ATOM 236 CA GLY A 543 -2.637 5.144 7.944 1.00 0.00 C ATOM 237 C GLY A 543 -3.221 5.996 6.835 1.00 0.00 C ATOM 238 O GLY A 543 -4.125 6.798 7.070 1.00 0.00 O ATOM 0 H GLY A 543 -3.012 3.269 7.089 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -2.842 5.615 8.905 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -1.553 5.103 7.834 1.00 0.00 H new ATOM 242 N CYS A 544 -2.703 5.824 5.623 1.00 0.00 N ATOM 243 CA CYS A 544 -3.179 6.585 4.474 1.00 0.00 C ATOM 244 C CYS A 544 -3.820 5.666 3.437 1.00 0.00 C ATOM 245 O CYS A 544 -4.122 4.507 3.723 1.00 0.00 O ATOM 246 CB CYS A 544 -2.023 7.373 3.847 1.00 0.00 C ATOM 247 SG CYS A 544 -0.842 6.363 2.920 1.00 0.00 S ATOM 0 H CYS A 544 -1.954 5.165 5.412 1.00 0.00 H new ATOM 0 HA CYS A 544 -3.939 7.286 4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -2.436 8.130 3.181 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.489 7.901 4.637 1.00 0.00 H new ATOM 252 N GLY A 545 -4.024 6.190 2.232 1.00 0.00 N ATOM 253 CA GLY A 545 -4.627 5.402 1.174 1.00 0.00 C ATOM 254 C GLY A 545 -4.326 5.956 -0.205 1.00 0.00 C ATOM 255 O GLY A 545 -5.237 6.324 -0.946 1.00 0.00 O ATOM 0 H GLY A 545 -3.782 7.146 1.970 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -4.264 4.376 1.237 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -5.707 5.368 1.321 1.00 0.00 H new ATOM 259 N LYS A 546 -3.044 6.016 -0.549 1.00 0.00 N ATOM 260 CA LYS A 546 -2.624 6.531 -1.848 1.00 0.00 C ATOM 261 C LYS A 546 -2.844 5.493 -2.944 1.00 0.00 C ATOM 262 O LYS A 546 -3.187 5.833 -4.076 1.00 0.00 O ATOM 263 CB LYS A 546 -1.151 6.941 -1.809 1.00 0.00 C ATOM 264 CG LYS A 546 -0.237 5.881 -1.212 1.00 0.00 C ATOM 265 CD LYS A 546 0.479 6.393 0.027 1.00 0.00 C ATOM 266 CE LYS A 546 1.849 6.958 -0.315 1.00 0.00 C ATOM 267 NZ LYS A 546 1.795 8.421 -0.584 1.00 0.00 N ATOM 0 H LYS A 546 -2.278 5.715 0.053 1.00 0.00 H new ATOM 0 HA LYS A 546 -3.232 7.407 -2.074 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -0.819 7.166 -2.822 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -1.054 7.860 -1.230 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -0.822 4.998 -0.956 1.00 0.00 H new ATOM 0 HG3 LYS A 546 0.497 5.572 -1.956 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.125 7.164 0.505 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.588 5.582 0.747 1.00 0.00 H new ATOM 0 HE2 LYS A 546 2.537 6.765 0.508 1.00 0.00 H new ATOM 0 HE3 LYS A 546 2.246 6.443 -1.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 2.749 8.767 -0.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 1.158 8.603 -1.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 1.440 8.916 0.259 1.00 0.00 H new ATOM 281 N VAL A 547 -2.645 4.225 -2.598 1.00 0.00 N ATOM 282 CA VAL A 547 -2.823 3.134 -3.546 1.00 0.00 C ATOM 283 C VAL A 547 -1.999 3.367 -4.812 1.00 0.00 C ATOM 284 O VAL A 547 -2.495 3.917 -5.795 1.00 0.00 O ATOM 285 CB VAL A 547 -4.308 2.969 -3.919 1.00 0.00 C ATOM 286 CG1 VAL A 547 -4.485 1.949 -5.036 1.00 0.00 C ATOM 287 CG2 VAL A 547 -5.120 2.572 -2.695 1.00 0.00 C ATOM 0 H VAL A 547 -2.360 3.929 -1.665 1.00 0.00 H new ATOM 0 HA VAL A 547 -2.475 2.221 -3.064 1.00 0.00 H new ATOM 0 HB VAL A 547 -4.674 3.929 -4.284 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -5.544 1.854 -5.278 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -3.939 2.279 -5.920 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -4.099 0.983 -4.711 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -6.168 2.459 -2.974 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -4.746 1.627 -2.301 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -5.029 3.345 -1.932 1.00 0.00 H new ATOM 297 N TYR A 548 -0.741 2.942 -4.779 1.00 0.00 N ATOM 298 CA TYR A 548 0.151 3.102 -5.922 1.00 0.00 C ATOM 299 C TYR A 548 0.225 1.816 -6.739 1.00 0.00 C ATOM 300 O TYR A 548 -0.009 0.725 -6.219 1.00 0.00 O ATOM 301 CB TYR A 548 1.551 3.500 -5.451 1.00 0.00 C ATOM 302 CG TYR A 548 1.706 4.983 -5.196 1.00 0.00 C ATOM 303 CD1 TYR A 548 1.225 5.917 -6.105 1.00 0.00 C ATOM 304 CD2 TYR A 548 2.335 5.448 -4.048 1.00 0.00 C ATOM 305 CE1 TYR A 548 1.365 7.273 -5.876 1.00 0.00 C ATOM 306 CE2 TYR A 548 2.478 6.802 -3.812 1.00 0.00 C ATOM 307 CZ TYR A 548 1.992 7.710 -4.729 1.00 0.00 C ATOM 308 OH TYR A 548 2.134 9.059 -4.497 1.00 0.00 O ATOM 0 H TYR A 548 -0.315 2.484 -3.973 1.00 0.00 H new ATOM 0 HA TYR A 548 -0.251 3.892 -6.556 1.00 0.00 H new ATOM 0 HB2 TYR A 548 1.786 2.956 -4.536 1.00 0.00 H new ATOM 0 HB3 TYR A 548 2.279 3.191 -6.201 1.00 0.00 H new ATOM 0 HD1 TYR A 548 0.734 5.578 -7.005 1.00 0.00 H new ATOM 0 HD2 TYR A 548 2.718 4.740 -3.328 1.00 0.00 H new ATOM 0 HE1 TYR A 548 0.985 7.986 -6.592 1.00 0.00 H new ATOM 0 HE2 TYR A 548 2.968 7.147 -2.914 1.00 0.00 H new ATOM 0 HH TYR A 548 2.597 9.197 -3.644 1.00 0.00 H new ATOM 318 N GLY A 549 0.551 1.952 -8.020 1.00 0.00 N ATOM 319 CA GLY A 549 0.650 0.793 -8.887 1.00 0.00 C ATOM 320 C GLY A 549 2.076 0.301 -9.039 1.00 0.00 C ATOM 321 O GLY A 549 2.433 -0.279 -10.064 1.00 0.00 O ATOM 0 H GLY A 549 0.748 2.844 -8.473 1.00 0.00 H new ATOM 0 HA2 GLY A 549 0.033 -0.011 -8.485 1.00 0.00 H new ATOM 0 HA3 GLY A 549 0.249 1.043 -9.869 1.00 0.00 H new ATOM 325 N LYS A 550 2.892 0.533 -8.016 1.00 0.00 N ATOM 326 CA LYS A 550 4.287 0.110 -8.040 1.00 0.00 C ATOM 327 C LYS A 550 4.759 -0.287 -6.645 1.00 0.00 C ATOM 328 O LYS A 550 4.608 0.473 -5.688 1.00 0.00 O ATOM 329 CB LYS A 550 5.172 1.229 -8.593 1.00 0.00 C ATOM 330 CG LYS A 550 6.248 0.737 -9.548 1.00 0.00 C ATOM 331 CD LYS A 550 5.684 0.475 -10.935 1.00 0.00 C ATOM 332 CE LYS A 550 6.628 -0.376 -11.769 1.00 0.00 C ATOM 333 NZ LYS A 550 6.226 -1.810 -11.773 1.00 0.00 N ATOM 0 H LYS A 550 2.611 1.012 -7.160 1.00 0.00 H new ATOM 0 HA LYS A 550 4.366 -0.760 -8.691 1.00 0.00 H new ATOM 0 HB2 LYS A 550 4.545 1.956 -9.109 1.00 0.00 H new ATOM 0 HB3 LYS A 550 5.646 1.750 -7.762 1.00 0.00 H new ATOM 0 HG2 LYS A 550 7.045 1.477 -9.612 1.00 0.00 H new ATOM 0 HG3 LYS A 550 6.693 -0.178 -9.156 1.00 0.00 H new ATOM 0 HD2 LYS A 550 4.721 -0.027 -10.848 1.00 0.00 H new ATOM 0 HD3 LYS A 550 5.505 1.424 -11.441 1.00 0.00 H new ATOM 0 HE2 LYS A 550 6.646 -0.001 -12.792 1.00 0.00 H new ATOM 0 HE3 LYS A 550 7.641 -0.284 -11.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 6.895 -2.356 -12.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 6.233 -2.175 -10.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 5.269 -1.901 -12.170 1.00 0.00 H new ATOM 347 N THR A 551 5.330 -1.482 -6.536 1.00 0.00 N ATOM 348 CA THR A 551 5.824 -1.981 -5.257 1.00 0.00 C ATOM 349 C THR A 551 7.060 -1.206 -4.812 1.00 0.00 C ATOM 350 O THR A 551 7.281 -1.006 -3.617 1.00 0.00 O ATOM 351 CB THR A 551 6.152 -3.471 -5.359 1.00 0.00 C ATOM 352 OG1 THR A 551 6.585 -3.976 -4.108 1.00 0.00 O ATOM 353 CG2 THR A 551 7.229 -3.779 -6.376 1.00 0.00 C ATOM 0 H THR A 551 5.462 -2.123 -7.318 1.00 0.00 H new ATOM 0 HA THR A 551 5.040 -1.839 -4.513 1.00 0.00 H new ATOM 0 HB THR A 551 5.226 -3.949 -5.679 1.00 0.00 H new ATOM 0 HG1 THR A 551 6.789 -4.931 -4.193 1.00 0.00 H new ATOM 0 HG21 THR A 551 7.413 -4.853 -6.397 1.00 0.00 H new ATOM 0 HG22 THR A 551 6.904 -3.447 -7.362 1.00 0.00 H new ATOM 0 HG23 THR A 551 8.147 -3.259 -6.102 1.00 0.00 H new ATOM 361 N SER A 552 7.862 -0.772 -5.779 1.00 0.00 N ATOM 362 CA SER A 552 9.075 -0.018 -5.484 1.00 0.00 C ATOM 363 C SER A 552 8.750 1.248 -4.699 1.00 0.00 C ATOM 364 O SER A 552 9.534 1.688 -3.859 1.00 0.00 O ATOM 365 CB SER A 552 9.804 0.344 -6.779 1.00 0.00 C ATOM 366 OG SER A 552 10.120 -0.816 -7.529 1.00 0.00 O ATOM 0 H SER A 552 7.694 -0.929 -6.773 1.00 0.00 H new ATOM 0 HA SER A 552 9.724 -0.646 -4.874 1.00 0.00 H new ATOM 0 HB2 SER A 552 9.181 1.009 -7.377 1.00 0.00 H new ATOM 0 HB3 SER A 552 10.718 0.889 -6.545 1.00 0.00 H new ATOM 0 HG SER A 552 10.584 -0.557 -8.352 1.00 0.00 H new ATOM 372 N HIS A 553 7.586 1.827 -4.975 1.00 0.00 N ATOM 373 CA HIS A 553 7.156 3.040 -4.290 1.00 0.00 C ATOM 374 C HIS A 553 6.676 2.722 -2.877 1.00 0.00 C ATOM 375 O HIS A 553 6.779 3.552 -1.974 1.00 0.00 O ATOM 376 CB HIS A 553 6.042 3.731 -5.079 1.00 0.00 C ATOM 377 CG HIS A 553 6.526 4.860 -5.935 1.00 0.00 C ATOM 378 ND1 HIS A 553 7.567 5.692 -5.590 1.00 0.00 N ATOM 379 CD2 HIS A 553 6.089 5.288 -7.146 1.00 0.00 C ATOM 380 CE1 HIS A 553 7.728 6.582 -6.579 1.00 0.00 C ATOM 381 NE2 HIS A 553 6.856 6.379 -7.548 1.00 0.00 N ATOM 0 H HIS A 553 6.924 1.476 -5.668 1.00 0.00 H new ATOM 0 HA HIS A 553 8.011 3.713 -4.222 1.00 0.00 H new ATOM 0 HB2 HIS A 553 5.545 2.995 -5.710 1.00 0.00 H new ATOM 0 HB3 HIS A 553 5.295 4.109 -4.381 1.00 0.00 H new ATOM 0 HD2 HIS A 553 5.276 4.852 -7.708 1.00 0.00 H new ATOM 0 HE1 HIS A 553 8.474 7.363 -6.582 1.00 0.00 H new ATOM 0 HE2 HIS A 553 6.763 6.911 -8.413 1.00 0.00 H new ATOM 389 N LEU A 554 6.152 1.514 -2.695 1.00 0.00 N ATOM 390 CA LEU A 554 5.656 1.085 -1.393 1.00 0.00 C ATOM 391 C LEU A 554 6.778 1.076 -0.359 1.00 0.00 C ATOM 392 O LEU A 554 6.557 1.379 0.813 1.00 0.00 O ATOM 393 CB LEU A 554 5.026 -0.307 -1.499 1.00 0.00 C ATOM 394 CG LEU A 554 3.551 -0.380 -1.102 1.00 0.00 C ATOM 395 CD1 LEU A 554 2.734 0.630 -1.893 1.00 0.00 C ATOM 396 CD2 LEU A 554 3.012 -1.787 -1.313 1.00 0.00 C ATOM 0 H LEU A 554 6.060 0.815 -3.433 1.00 0.00 H new ATOM 0 HA LEU A 554 4.896 1.795 -1.067 1.00 0.00 H new ATOM 0 HB2 LEU A 554 5.128 -0.659 -2.526 1.00 0.00 H new ATOM 0 HB3 LEU A 554 5.591 -0.994 -0.869 1.00 0.00 H new ATOM 0 HG LEU A 554 3.467 -0.134 -0.043 1.00 0.00 H new ATOM 0 HD11 LEU A 554 1.687 0.563 -1.597 1.00 0.00 H new ATOM 0 HD12 LEU A 554 3.105 1.635 -1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 554 2.824 0.417 -2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.961 -1.821 -1.025 1.00 0.00 H new ATOM 0 HD22 LEU A 554 3.110 -2.060 -2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 554 3.578 -2.489 -0.701 1.00 0.00 H new ATOM 408 N ARG A 555 7.982 0.724 -0.801 1.00 0.00 N ATOM 409 CA ARG A 555 9.136 0.675 0.088 1.00 0.00 C ATOM 410 C ARG A 555 9.454 2.063 0.641 1.00 0.00 C ATOM 411 O ARG A 555 9.680 2.228 1.840 1.00 0.00 O ATOM 412 CB ARG A 555 10.351 0.089 -0.647 1.00 0.00 C ATOM 413 CG ARG A 555 11.267 1.131 -1.277 1.00 0.00 C ATOM 414 CD ARG A 555 12.431 0.481 -2.008 1.00 0.00 C ATOM 415 NE ARG A 555 12.954 1.334 -3.072 1.00 0.00 N ATOM 416 CZ ARG A 555 14.161 1.189 -3.613 1.00 0.00 C ATOM 417 NH1 ARG A 555 14.973 0.226 -3.194 1.00 0.00 N ATOM 418 NH2 ARG A 555 14.558 2.010 -4.576 1.00 0.00 N ATOM 0 H ARG A 555 8.183 0.469 -1.768 1.00 0.00 H new ATOM 0 HA ARG A 555 8.896 0.025 0.930 1.00 0.00 H new ATOM 0 HB2 ARG A 555 10.931 -0.510 0.055 1.00 0.00 H new ATOM 0 HB3 ARG A 555 9.998 -0.586 -1.427 1.00 0.00 H new ATOM 0 HG2 ARG A 555 10.696 1.745 -1.973 1.00 0.00 H new ATOM 0 HG3 ARG A 555 11.648 1.797 -0.503 1.00 0.00 H new ATOM 0 HD2 ARG A 555 13.227 0.259 -1.297 1.00 0.00 H new ATOM 0 HD3 ARG A 555 12.108 -0.470 -2.432 1.00 0.00 H new ATOM 0 HE ARG A 555 12.359 2.085 -3.421 1.00 0.00 H new ATOM 0 HH11 ARG A 555 14.673 -0.408 -2.453 1.00 0.00 H new ATOM 0 HH12 ARG A 555 15.897 0.120 -3.613 1.00 0.00 H new ATOM 0 HH21 ARG A 555 13.938 2.752 -4.901 1.00 0.00 H new ATOM 0 HH22 ARG A 555 15.483 1.900 -4.991 1.00 0.00 H new ATOM 432 N ALA A 556 9.470 3.057 -0.242 1.00 0.00 N ATOM 433 CA ALA A 556 9.760 4.428 0.156 1.00 0.00 C ATOM 434 C ALA A 556 8.676 4.970 1.080 1.00 0.00 C ATOM 435 O ALA A 556 8.958 5.723 2.012 1.00 0.00 O ATOM 436 CB ALA A 556 9.901 5.315 -1.072 1.00 0.00 C ATOM 0 H ALA A 556 9.285 2.937 -1.238 1.00 0.00 H new ATOM 0 HA ALA A 556 10.703 4.431 0.703 1.00 0.00 H new ATOM 0 HB1 ALA A 556 10.118 6.337 -0.760 1.00 0.00 H new ATOM 0 HB2 ALA A 556 10.715 4.946 -1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 556 8.972 5.299 -1.641 1.00 0.00 H new ATOM 442 N HIS A 557 7.434 4.581 0.815 1.00 0.00 N ATOM 443 CA HIS A 557 6.305 5.025 1.618 1.00 0.00 C ATOM 444 C HIS A 557 6.293 4.324 2.975 1.00 0.00 C ATOM 445 O HIS A 557 5.995 4.938 3.999 1.00 0.00 O ATOM 446 CB HIS A 557 4.992 4.762 0.874 1.00 0.00 C ATOM 447 CG HIS A 557 3.769 4.979 1.712 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.614 6.031 2.586 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.631 4.245 1.804 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.416 5.907 3.171 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.779 4.839 2.731 1.00 0.00 N ATOM 0 H HIS A 557 7.185 3.957 0.047 1.00 0.00 H new ATOM 0 HA HIS A 557 6.407 6.097 1.789 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.943 5.413 0.001 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.992 3.736 0.507 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.292 6.774 2.758 1.00 0.00 H new ATOM 0 HD2 HIS A 557 2.420 3.344 1.247 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.022 6.592 3.907 1.00 0.00 H new ATOM 459 N LEU A 558 6.613 3.034 2.972 1.00 0.00 N ATOM 460 CA LEU A 558 6.633 2.249 4.202 1.00 0.00 C ATOM 461 C LEU A 558 7.631 2.824 5.203 1.00 0.00 C ATOM 462 O LEU A 558 7.320 2.978 6.384 1.00 0.00 O ATOM 463 CB LEU A 558 6.982 0.791 3.895 1.00 0.00 C ATOM 464 CG LEU A 558 5.785 -0.110 3.590 1.00 0.00 C ATOM 465 CD1 LEU A 558 6.241 -1.391 2.909 1.00 0.00 C ATOM 466 CD2 LEU A 558 5.018 -0.425 4.865 1.00 0.00 C ATOM 0 H LEU A 558 6.862 2.510 2.133 1.00 0.00 H new ATOM 0 HA LEU A 558 5.638 2.293 4.646 1.00 0.00 H new ATOM 0 HB2 LEU A 558 7.662 0.768 3.043 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.523 0.376 4.746 1.00 0.00 H new ATOM 0 HG LEU A 558 5.118 0.420 2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 558 5.376 -2.020 2.700 1.00 0.00 H new ATOM 0 HD12 LEU A 558 6.746 -1.146 1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 558 6.928 -1.926 3.564 1.00 0.00 H new ATOM 0 HD21 LEU A 558 4.169 -1.067 4.630 1.00 0.00 H new ATOM 0 HD22 LEU A 558 5.676 -0.936 5.568 1.00 0.00 H new ATOM 0 HD23 LEU A 558 4.659 0.502 5.312 1.00 0.00 H new ATOM 478 N ARG A 559 8.831 3.138 4.725 1.00 0.00 N ATOM 479 CA ARG A 559 9.872 3.694 5.582 1.00 0.00 C ATOM 480 C ARG A 559 9.412 5.000 6.223 1.00 0.00 C ATOM 481 O ARG A 559 9.833 5.343 7.327 1.00 0.00 O ATOM 482 CB ARG A 559 11.155 3.927 4.781 1.00 0.00 C ATOM 483 CG ARG A 559 10.996 4.938 3.657 1.00 0.00 C ATOM 484 CD ARG A 559 12.319 5.602 3.313 1.00 0.00 C ATOM 485 NE ARG A 559 12.131 6.844 2.568 1.00 0.00 N ATOM 486 CZ ARG A 559 11.687 7.975 3.112 1.00 0.00 C ATOM 487 NH1 ARG A 559 11.385 8.025 4.403 1.00 0.00 N ATOM 488 NH2 ARG A 559 11.546 9.060 2.362 1.00 0.00 N ATOM 0 H ARG A 559 9.106 3.017 3.750 1.00 0.00 H new ATOM 0 HA ARG A 559 10.075 2.974 6.375 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.939 4.269 5.457 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.488 2.978 4.360 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.597 4.441 2.773 1.00 0.00 H new ATOM 0 HG3 ARG A 559 10.272 5.698 3.950 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.870 5.810 4.230 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.927 4.915 2.725 1.00 0.00 H new ATOM 0 HE ARG A 559 12.353 6.845 1.572 1.00 0.00 H new ATOM 0 HH11 ARG A 559 11.493 7.194 4.984 1.00 0.00 H new ATOM 0 HH12 ARG A 559 11.045 8.895 4.814 1.00 0.00 H new ATOM 0 HH21 ARG A 559 11.778 9.027 1.369 1.00 0.00 H new ATOM 0 HH22 ARG A 559 11.206 9.927 2.778 1.00 0.00 H new ATOM 502 N TRP A 560 8.545 5.724 5.523 1.00 0.00 N ATOM 503 CA TRP A 560 8.028 6.992 6.025 1.00 0.00 C ATOM 504 C TRP A 560 7.103 6.767 7.217 1.00 0.00 C ATOM 505 O TRP A 560 7.077 7.566 8.154 1.00 0.00 O ATOM 506 CB TRP A 560 7.280 7.736 4.918 1.00 0.00 C ATOM 507 CG TRP A 560 7.465 9.222 4.971 1.00 0.00 C ATOM 508 CD1 TRP A 560 8.490 9.940 4.426 1.00 0.00 C ATOM 509 CD2 TRP A 560 6.601 10.172 5.606 1.00 0.00 C ATOM 510 NE1 TRP A 560 8.316 11.279 4.683 1.00 0.00 N ATOM 511 CE2 TRP A 560 7.164 11.446 5.406 1.00 0.00 C ATOM 512 CE3 TRP A 560 5.406 10.068 6.324 1.00 0.00 C ATOM 513 CZ2 TRP A 560 6.572 12.607 5.898 1.00 0.00 C ATOM 514 CZ3 TRP A 560 4.820 11.221 6.811 1.00 0.00 C ATOM 515 CH2 TRP A 560 5.403 12.476 6.596 1.00 0.00 C ATOM 0 H TRP A 560 8.186 5.455 4.607 1.00 0.00 H new ATOM 0 HA TRP A 560 8.873 7.597 6.352 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.620 7.369 3.950 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.217 7.507 4.990 1.00 0.00 H new ATOM 0 HD1 TRP A 560 9.317 9.518 3.874 1.00 0.00 H new ATOM 0 HE1 TRP A 560 8.942 12.027 4.384 1.00 0.00 H new ATOM 0 HE3 TRP A 560 4.949 9.104 6.495 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 7.020 13.576 5.734 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 3.897 11.153 7.367 1.00 0.00 H new ATOM 0 HH2 TRP A 560 4.920 13.358 6.989 1.00 0.00 H new ATOM 526 N HIS A 561 6.346 5.676 7.176 1.00 0.00 N ATOM 527 CA HIS A 561 5.420 5.346 8.253 1.00 0.00 C ATOM 528 C HIS A 561 6.176 4.980 9.526 1.00 0.00 C ATOM 529 O HIS A 561 5.776 5.357 10.628 1.00 0.00 O ATOM 530 CB HIS A 561 4.511 4.188 7.837 1.00 0.00 C ATOM 531 CG HIS A 561 3.256 4.630 7.148 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.323 5.470 7.715 1.00 0.00 N ATOM 533 CD2 HIS A 561 2.787 4.330 5.911 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.337 5.649 6.825 1.00 0.00 C ATOM 535 NE2 HIS A 561 1.571 4.979 5.714 1.00 0.00 N ATOM 0 H HIS A 561 6.356 5.005 6.408 1.00 0.00 H new ATOM 0 HA HIS A 561 4.808 6.225 8.454 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.064 3.522 7.175 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.246 3.609 8.722 1.00 0.00 H new ATOM 0 HD1 HIS A 561 2.374 5.882 8.647 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.278 3.690 5.193 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.465 6.262 6.996 1.00 0.00 H new ATOM 543 N THR A 562 7.271 4.242 9.367 1.00 0.00 N ATOM 544 CA THR A 562 8.087 3.822 10.502 1.00 0.00 C ATOM 545 C THR A 562 7.249 3.062 11.526 1.00 0.00 C ATOM 546 O THR A 562 7.462 3.184 12.732 1.00 0.00 O ATOM 547 CB THR A 562 8.745 5.035 11.164 1.00 0.00 C ATOM 548 OG1 THR A 562 7.816 5.730 11.977 1.00 0.00 O ATOM 549 CG2 THR A 562 9.317 6.024 10.171 1.00 0.00 C ATOM 0 H THR A 562 7.614 3.922 8.461 1.00 0.00 H new ATOM 0 HA THR A 562 8.864 3.155 10.129 1.00 0.00 H new ATOM 0 HB THR A 562 9.563 4.629 11.759 1.00 0.00 H new ATOM 0 HG1 THR A 562 7.084 6.069 11.421 1.00 0.00 H new ATOM 0 HG21 THR A 562 9.768 6.859 10.708 1.00 0.00 H new ATOM 0 HG22 THR A 562 10.076 5.531 9.563 1.00 0.00 H new ATOM 0 HG23 THR A 562 8.520 6.395 9.527 1.00 0.00 H new ATOM 557 N GLY A 563 6.295 2.276 11.036 1.00 0.00 N ATOM 558 CA GLY A 563 5.440 1.507 11.921 1.00 0.00 C ATOM 559 C GLY A 563 4.439 2.375 12.659 1.00 0.00 C ATOM 560 O GLY A 563 4.803 3.111 13.576 1.00 0.00 O ATOM 0 H GLY A 563 6.099 2.158 10.042 1.00 0.00 H new ATOM 0 HA2 GLY A 563 4.906 0.754 11.341 1.00 0.00 H new ATOM 0 HA3 GLY A 563 6.057 0.974 12.644 1.00 0.00 H new ATOM 564 N GLU A 564 3.175 2.287 12.258 1.00 0.00 N ATOM 565 CA GLU A 564 2.118 3.070 12.887 1.00 0.00 C ATOM 566 C GLU A 564 1.276 2.201 13.815 1.00 0.00 C ATOM 567 O GLU A 564 1.358 0.973 13.776 1.00 0.00 O ATOM 568 CB GLU A 564 1.228 3.713 11.822 1.00 0.00 C ATOM 569 CG GLU A 564 1.728 5.067 11.347 1.00 0.00 C ATOM 570 CD GLU A 564 1.050 6.222 12.057 1.00 0.00 C ATOM 571 OE1 GLU A 564 -0.141 6.474 11.776 1.00 0.00 O ATOM 572 OE2 GLU A 564 1.709 6.873 12.894 1.00 0.00 O ATOM 0 H GLU A 564 2.858 1.682 11.501 1.00 0.00 H new ATOM 0 HA GLU A 564 2.586 3.855 13.481 1.00 0.00 H new ATOM 0 HB2 GLU A 564 1.156 3.041 10.967 1.00 0.00 H new ATOM 0 HB3 GLU A 564 0.221 3.827 12.223 1.00 0.00 H new ATOM 0 HG2 GLU A 564 2.804 5.129 11.507 1.00 0.00 H new ATOM 0 HG3 GLU A 564 1.559 5.156 10.274 1.00 0.00 H new ATOM 579 N ARG A 565 0.465 2.845 14.648 1.00 0.00 N ATOM 580 CA ARG A 565 -0.393 2.130 15.585 1.00 0.00 C ATOM 581 C ARG A 565 0.438 1.283 16.545 1.00 0.00 C ATOM 582 O ARG A 565 0.752 0.127 16.191 1.00 0.00 O ATOM 583 CB ARG A 565 -1.385 1.245 14.826 1.00 0.00 C ATOM 584 CG ARG A 565 -2.821 1.737 14.903 1.00 0.00 C ATOM 585 CD ARG A 565 -3.777 0.775 14.217 1.00 0.00 C ATOM 586 NE ARG A 565 -5.161 1.239 14.281 1.00 0.00 N ATOM 587 CZ ARG A 565 -5.938 1.111 15.355 1.00 0.00 C ATOM 588 NH1 ARG A 565 -5.471 0.534 16.455 1.00 0.00 N ATOM 589 NH2 ARG A 565 -7.185 1.562 15.328 1.00 0.00 N ATOM 590 OXT ARG A 565 0.767 1.783 17.641 1.00 0.00 O ATOM 0 H ARG A 565 0.384 3.861 14.693 1.00 0.00 H new ATOM 0 HA ARG A 565 -0.948 2.865 16.168 1.00 0.00 H new ATOM 0 HB2 ARG A 565 -1.084 1.191 13.780 1.00 0.00 H new ATOM 0 HB3 ARG A 565 -1.335 0.232 15.225 1.00 0.00 H new ATOM 0 HG2 ARG A 565 -3.110 1.856 15.947 1.00 0.00 H new ATOM 0 HG3 ARG A 565 -2.896 2.720 14.437 1.00 0.00 H new ATOM 0 HD2 ARG A 565 -3.483 0.654 13.174 1.00 0.00 H new ATOM 0 HD3 ARG A 565 -3.702 -0.206 14.685 1.00 0.00 H new ATOM 0 HE ARG A 565 -5.555 1.688 13.454 1.00 0.00 H new ATOM 0 HH11 ARG A 565 -4.513 0.186 16.481 1.00 0.00 H new ATOM 0 HH12 ARG A 565 -6.070 0.439 17.275 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -7.548 2.007 14.485 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -7.781 1.464 16.150 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 0.338 4.796 4.135 1.00 0.00 ZN