USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=9 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 Set 1.1: A 546 LYS NZ :NH3+ -105:sc= -0.111 (180deg=0) USER MOD Set 1.2: A 553 HIS : no HE2:sc= -0.338 X(o=-0.45,f=-0.6) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -126:sc= -0.0367 (180deg=-0.797) 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+ 131:sc= -0.197 (180deg=-0.931) USER MOD Single : A 536 GLN : amide:sc= -1.16 K(o=-1.2,f=-4.2!) USER MOD Single : A 537 HIS : no HE2:sc= -0.23 X(o=-0.23,f=-0.28) USER MOD Single : A 540 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 548 TYR OH : rot -39:sc= 0.122 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 170:sc= -1.01 USER MOD Single : A 562 THR OG1 : rot 38:sc= 0.769 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -13.771 -14.196 -12.464 1.00 0.00 N ATOM 2 CA MET A 1 -12.414 -14.800 -12.406 1.00 0.00 C ATOM 3 C MET A 1 -11.424 -13.867 -11.717 1.00 0.00 C ATOM 4 O MET A 1 -11.800 -12.808 -11.215 1.00 0.00 O ATOM 5 CB MET A 1 -11.952 -15.098 -13.834 1.00 0.00 C ATOM 6 CG MET A 1 -12.813 -16.126 -14.549 1.00 0.00 C ATOM 7 SD MET A 1 -12.695 -16.002 -16.344 1.00 0.00 S ATOM 8 CE MET A 1 -14.331 -16.546 -16.829 1.00 0.00 C ATOM 0 H1 MET A 1 -14.462 -14.853 -12.048 1.00 0.00 H new ATOM 0 H2 MET A 1 -13.777 -13.304 -11.930 1.00 0.00 H new ATOM 0 H3 MET A 1 -14.025 -14.008 -13.455 1.00 0.00 H new ATOM 0 HA MET A 1 -12.457 -15.721 -11.824 1.00 0.00 H new ATOM 0 HB2 MET A 1 -11.954 -14.172 -14.409 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.922 -15.454 -13.807 1.00 0.00 H new ATOM 0 HG2 MET A 1 -12.512 -17.126 -14.237 1.00 0.00 H new ATOM 0 HG3 MET A 1 -13.852 -15.997 -14.247 1.00 0.00 H new ATOM 0 HE1 MET A 1 -14.414 -16.525 -17.916 1.00 0.00 H new ATOM 0 HE2 MET A 1 -14.497 -17.563 -16.472 1.00 0.00 H new ATOM 0 HE3 MET A 1 -15.079 -15.882 -16.395 1.00 0.00 H new ATOM 20 N ASP A 530 -10.157 -14.268 -11.697 1.00 0.00 N ATOM 21 CA ASP A 530 -9.112 -13.469 -11.070 1.00 0.00 C ATOM 22 C ASP A 530 -8.702 -12.304 -11.970 1.00 0.00 C ATOM 23 O ASP A 530 -8.697 -11.151 -11.540 1.00 0.00 O ATOM 24 CB ASP A 530 -7.895 -14.342 -10.753 1.00 0.00 C ATOM 25 CG ASP A 530 -7.817 -14.714 -9.286 1.00 0.00 C ATOM 26 OD1 ASP A 530 -7.308 -13.895 -8.492 1.00 0.00 O ATOM 27 OD2 ASP A 530 -8.267 -15.823 -8.930 1.00 0.00 O ATOM 0 H ASP A 530 -9.830 -15.142 -12.108 1.00 0.00 H new ATOM 0 HA ASP A 530 -9.508 -13.061 -10.140 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -7.937 -15.251 -11.354 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -6.987 -13.812 -11.039 1.00 0.00 H new ATOM 32 N PRO A 531 -8.355 -12.590 -13.237 1.00 0.00 N ATOM 33 CA PRO A 531 -7.945 -11.557 -14.194 1.00 0.00 C ATOM 34 C PRO A 531 -8.951 -10.413 -14.276 1.00 0.00 C ATOM 35 O PRO A 531 -10.094 -10.545 -13.839 1.00 0.00 O ATOM 36 CB PRO A 531 -7.882 -12.309 -15.525 1.00 0.00 C ATOM 37 CG PRO A 531 -7.630 -13.727 -15.148 1.00 0.00 C ATOM 38 CD PRO A 531 -8.334 -13.938 -13.836 1.00 0.00 C ATOM 0 HA PRO A 531 -7.003 -11.089 -13.909 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -8.814 -12.207 -16.082 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -7.086 -11.921 -16.161 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -8.012 -14.407 -15.910 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -6.562 -13.922 -15.053 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -9.341 -14.330 -13.979 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -7.802 -14.650 -13.205 1.00 0.00 H new ATOM 46 N GLY A 532 -8.517 -9.289 -14.838 1.00 0.00 N ATOM 47 CA GLY A 532 -9.391 -8.138 -14.967 1.00 0.00 C ATOM 48 C GLY A 532 -9.499 -7.344 -13.680 1.00 0.00 C ATOM 49 O GLY A 532 -8.807 -6.342 -13.501 1.00 0.00 O ATOM 0 H GLY A 532 -7.575 -9.155 -15.206 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -9.018 -7.490 -15.760 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -10.384 -8.472 -15.269 1.00 0.00 H new ATOM 53 N LYS A 533 -10.369 -7.793 -12.781 1.00 0.00 N ATOM 54 CA LYS A 533 -10.565 -7.118 -11.503 1.00 0.00 C ATOM 55 C LYS A 533 -9.441 -7.459 -10.530 1.00 0.00 C ATOM 56 O LYS A 533 -9.132 -8.629 -10.308 1.00 0.00 O ATOM 57 CB LYS A 533 -11.916 -7.508 -10.900 1.00 0.00 C ATOM 58 CG LYS A 533 -12.696 -6.328 -10.341 1.00 0.00 C ATOM 59 CD LYS A 533 -13.858 -5.943 -11.245 1.00 0.00 C ATOM 60 CE LYS A 533 -13.565 -4.668 -12.020 1.00 0.00 C ATOM 61 NZ LYS A 533 -13.150 -4.952 -13.421 1.00 0.00 N ATOM 0 H LYS A 533 -10.949 -8.621 -12.914 1.00 0.00 H new ATOM 0 HA LYS A 533 -10.552 -6.043 -11.681 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -12.517 -8.001 -11.664 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -11.753 -8.235 -10.104 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -13.074 -6.578 -9.350 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -12.029 -5.474 -10.222 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -14.061 -6.755 -11.943 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -14.757 -5.806 -10.644 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -14.452 -4.035 -12.026 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -12.778 -4.109 -11.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -12.960 -4.057 -13.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -12.289 -5.535 -13.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -13.911 -5.463 -13.912 1.00 0.00 H new ATOM 75 N LYS A 534 -8.833 -6.428 -9.951 1.00 0.00 N ATOM 76 CA LYS A 534 -7.743 -6.619 -9.001 1.00 0.00 C ATOM 77 C LYS A 534 -7.962 -5.779 -7.747 1.00 0.00 C ATOM 78 O LYS A 534 -8.458 -4.655 -7.819 1.00 0.00 O ATOM 79 CB LYS A 534 -6.405 -6.252 -9.647 1.00 0.00 C ATOM 80 CG LYS A 534 -5.243 -7.112 -9.172 1.00 0.00 C ATOM 81 CD LYS A 534 -4.025 -6.268 -8.830 1.00 0.00 C ATOM 82 CE LYS A 534 -2.745 -6.893 -9.363 1.00 0.00 C ATOM 83 NZ LYS A 534 -2.232 -7.963 -8.464 1.00 0.00 N ATOM 0 H LYS A 534 -9.077 -5.453 -10.123 1.00 0.00 H new ATOM 0 HA LYS A 534 -7.724 -7.670 -8.714 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -6.496 -6.345 -10.729 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -6.183 -5.206 -9.434 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -5.548 -7.684 -8.296 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -4.981 -7.832 -9.948 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -4.145 -5.269 -9.249 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -3.952 -6.154 -7.748 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -2.929 -7.309 -10.353 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -1.985 -6.120 -9.478 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -1.359 -8.363 -8.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -2.031 -7.562 -7.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -2.947 -8.713 -8.374 1.00 0.00 H new ATOM 97 N LYS A 535 -7.588 -6.332 -6.598 1.00 0.00 N ATOM 98 CA LYS A 535 -7.743 -5.633 -5.328 1.00 0.00 C ATOM 99 C LYS A 535 -6.522 -4.770 -5.028 1.00 0.00 C ATOM 100 O LYS A 535 -5.384 -5.224 -5.147 1.00 0.00 O ATOM 101 CB LYS A 535 -7.963 -6.636 -4.194 1.00 0.00 C ATOM 102 CG LYS A 535 -9.419 -7.031 -4.006 1.00 0.00 C ATOM 103 CD LYS A 535 -9.810 -8.176 -4.928 1.00 0.00 C ATOM 104 CE LYS A 535 -11.166 -7.935 -5.572 1.00 0.00 C ATOM 105 NZ LYS A 535 -11.201 -6.655 -6.333 1.00 0.00 N ATOM 0 H LYS A 535 -7.176 -7.262 -6.520 1.00 0.00 H new ATOM 0 HA LYS A 535 -8.615 -4.983 -5.404 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -7.375 -7.532 -4.393 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -7.588 -6.209 -3.264 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -9.587 -7.324 -2.970 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -10.059 -6.170 -4.202 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -9.054 -8.294 -5.704 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -9.835 -9.108 -4.363 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -11.402 -8.762 -6.242 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -11.936 -7.920 -4.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -11.596 -6.825 -7.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -11.796 -5.967 -5.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -10.236 -6.278 -6.423 1.00 0.00 H new ATOM 119 N GLN A 536 -6.766 -3.523 -4.639 1.00 0.00 N ATOM 120 CA GLN A 536 -5.686 -2.595 -4.322 1.00 0.00 C ATOM 121 C GLN A 536 -5.298 -2.694 -2.850 1.00 0.00 C ATOM 122 O GLN A 536 -5.919 -3.428 -2.082 1.00 0.00 O ATOM 123 CB GLN A 536 -6.103 -1.161 -4.654 1.00 0.00 C ATOM 124 CG GLN A 536 -6.143 -0.868 -6.145 1.00 0.00 C ATOM 125 CD GLN A 536 -6.764 0.479 -6.457 1.00 0.00 C ATOM 126 OE1 GLN A 536 -7.551 1.009 -5.673 1.00 0.00 O ATOM 127 NE2 GLN A 536 -6.412 1.041 -7.608 1.00 0.00 N ATOM 0 H GLN A 536 -7.702 -3.131 -4.536 1.00 0.00 H new ATOM 0 HA GLN A 536 -4.821 -2.865 -4.927 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -7.088 -0.970 -4.228 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -5.410 -0.470 -4.175 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -5.129 -0.898 -6.545 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -6.709 -1.651 -6.650 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -5.756 0.566 -8.228 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -6.798 1.948 -7.872 1.00 0.00 H new ATOM 136 N HIS A 537 -4.267 -1.948 -2.463 1.00 0.00 N ATOM 137 CA HIS A 537 -3.796 -1.951 -1.083 1.00 0.00 C ATOM 138 C HIS A 537 -3.966 -0.574 -0.448 1.00 0.00 C ATOM 139 O HIS A 537 -3.672 0.447 -1.070 1.00 0.00 O ATOM 140 CB HIS A 537 -2.327 -2.374 -1.025 1.00 0.00 C ATOM 141 CG HIS A 537 -2.022 -3.592 -1.842 1.00 0.00 C ATOM 142 ND1 HIS A 537 -2.837 -4.700 -1.902 1.00 0.00 N ATOM 143 CD2 HIS A 537 -0.962 -3.863 -2.645 1.00 0.00 C ATOM 144 CE1 HIS A 537 -2.260 -5.591 -2.720 1.00 0.00 C ATOM 145 NE2 HIS A 537 -1.120 -5.131 -3.198 1.00 0.00 N ATOM 0 H HIS A 537 -3.742 -1.334 -3.086 1.00 0.00 H new ATOM 0 HA HIS A 537 -4.396 -2.667 -0.521 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -1.706 -1.549 -1.372 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -2.053 -2.565 0.013 1.00 0.00 H new ATOM 0 HD1 HIS A 537 -3.723 -4.821 -1.411 1.00 0.00 H new ATOM 0 HD2 HIS A 537 -0.129 -3.201 -2.826 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -2.675 -6.560 -2.957 1.00 0.00 H new ATOM 153 N ILE A 538 -4.443 -0.554 0.792 1.00 0.00 N ATOM 154 CA ILE A 538 -4.652 0.698 1.511 1.00 0.00 C ATOM 155 C ILE A 538 -3.971 0.671 2.874 1.00 0.00 C ATOM 156 O ILE A 538 -3.984 -0.347 3.567 1.00 0.00 O ATOM 157 CB ILE A 538 -6.152 0.992 1.705 1.00 0.00 C ATOM 158 CG1 ILE A 538 -6.902 0.828 0.382 1.00 0.00 C ATOM 159 CG2 ILE A 538 -6.350 2.394 2.263 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.559 -0.526 0.223 1.00 0.00 C ATOM 0 H ILE A 538 -4.692 -1.390 1.320 1.00 0.00 H new ATOM 0 HA ILE A 538 -4.210 1.488 0.903 1.00 0.00 H new ATOM 0 HB ILE A 538 -6.557 0.277 2.421 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -7.664 1.604 0.307 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -6.206 0.984 -0.442 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -7.415 2.586 2.394 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.845 2.477 3.225 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.932 3.124 1.570 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.072 -0.571 -0.738 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -6.799 -1.306 0.265 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -8.280 -0.677 1.027 1.00 0.00 H new ATOM 172 N CYS A 539 -3.376 1.797 3.254 1.00 0.00 N ATOM 173 CA CYS A 539 -2.688 1.905 4.535 1.00 0.00 C ATOM 174 C CYS A 539 -3.644 1.627 5.691 1.00 0.00 C ATOM 175 O CYS A 539 -4.576 2.393 5.936 1.00 0.00 O ATOM 176 CB CYS A 539 -2.075 3.299 4.691 1.00 0.00 C ATOM 177 SG CYS A 539 -0.279 3.345 4.492 1.00 0.00 S ATOM 0 H CYS A 539 -3.357 2.648 2.692 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.893 1.160 4.557 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.528 3.967 3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.330 3.688 5.677 1.00 0.00 H new ATOM 182 N HIS A 540 -3.403 0.531 6.401 1.00 0.00 N ATOM 183 CA HIS A 540 -4.241 0.157 7.534 1.00 0.00 C ATOM 184 C HIS A 540 -3.873 0.964 8.778 1.00 0.00 C ATOM 185 O HIS A 540 -4.649 1.042 9.730 1.00 0.00 O ATOM 186 CB HIS A 540 -4.107 -1.339 7.823 1.00 0.00 C ATOM 187 CG HIS A 540 -5.351 -1.952 8.389 1.00 0.00 C ATOM 188 ND1 HIS A 540 -6.473 -2.239 7.644 1.00 0.00 N ATOM 189 CD2 HIS A 540 -5.637 -2.335 9.659 1.00 0.00 C ATOM 190 CE1 HIS A 540 -7.386 -2.773 8.465 1.00 0.00 C ATOM 191 NE2 HIS A 540 -6.928 -2.854 9.700 1.00 0.00 N ATOM 0 H HIS A 540 -2.635 -0.113 6.213 1.00 0.00 H new ATOM 0 HA HIS A 540 -5.276 0.379 7.275 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -3.843 -1.857 6.901 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -3.285 -1.494 8.522 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -4.969 -2.251 10.504 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -8.369 -3.096 8.157 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -7.418 -3.221 10.516 1.00 0.00 H new ATOM 199 N ILE A 541 -2.685 1.565 8.764 1.00 0.00 N ATOM 200 CA ILE A 541 -2.219 2.364 9.890 1.00 0.00 C ATOM 201 C ILE A 541 -3.113 3.580 10.110 1.00 0.00 C ATOM 202 O ILE A 541 -3.801 4.031 9.194 1.00 0.00 O ATOM 203 CB ILE A 541 -0.769 2.841 9.680 1.00 0.00 C ATOM 204 CG1 ILE A 541 -0.667 3.711 8.424 1.00 0.00 C ATOM 205 CG2 ILE A 541 0.171 1.648 9.584 1.00 0.00 C ATOM 206 CD1 ILE A 541 -0.276 5.142 8.716 1.00 0.00 C ATOM 0 H ILE A 541 -2.029 1.512 7.984 1.00 0.00 H new ATOM 0 HA ILE A 541 -2.259 1.722 10.770 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.474 3.445 10.538 1.00 0.00 H new ATOM 0 HG12 ILE A 541 0.065 3.273 7.746 1.00 0.00 H new ATOM 0 HG13 ILE A 541 -1.626 3.702 7.906 1.00 0.00 H new ATOM 0 HG21 ILE A 541 1.192 2.000 9.436 1.00 0.00 H new ATOM 0 HG22 ILE A 541 0.118 1.068 10.505 1.00 0.00 H new ATOM 0 HG23 ILE A 541 -0.122 1.021 8.742 1.00 0.00 H new ATOM 0 HD11 ILE A 541 -0.222 5.702 7.783 1.00 0.00 H new ATOM 0 HD12 ILE A 541 -1.021 5.597 9.369 1.00 0.00 H new ATOM 0 HD13 ILE A 541 0.697 5.160 9.207 1.00 0.00 H new ATOM 218 N GLN A 542 -3.098 4.104 11.330 1.00 0.00 N ATOM 219 CA GLN A 542 -3.903 5.263 11.675 1.00 0.00 C ATOM 220 C GLN A 542 -3.164 6.558 11.350 1.00 0.00 C ATOM 221 O GLN A 542 -2.589 7.193 12.234 1.00 0.00 O ATOM 222 CB GLN A 542 -4.270 5.230 13.159 1.00 0.00 C ATOM 223 CG GLN A 542 -4.868 3.905 13.607 1.00 0.00 C ATOM 224 CD GLN A 542 -6.351 4.005 13.906 1.00 0.00 C ATOM 225 OE1 GLN A 542 -6.754 4.584 14.915 1.00 0.00 O ATOM 226 NE2 GLN A 542 -7.171 3.440 13.028 1.00 0.00 N ATOM 0 H GLN A 542 -2.534 3.741 12.098 1.00 0.00 H new ATOM 0 HA GLN A 542 -4.816 5.230 11.080 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -3.378 5.435 13.750 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -4.981 6.029 13.367 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -4.708 3.157 12.830 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -4.344 3.557 14.497 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -6.792 2.971 12.205 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -8.180 3.475 13.176 1.00 0.00 H new ATOM 235 N GLY A 543 -3.183 6.944 10.078 1.00 0.00 N ATOM 236 CA GLY A 543 -2.510 8.161 9.665 1.00 0.00 C ATOM 237 C GLY A 543 -2.611 8.405 8.172 1.00 0.00 C ATOM 238 O GLY A 543 -2.909 9.517 7.738 1.00 0.00 O ATOM 0 H GLY A 543 -3.652 6.437 9.327 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -2.941 9.009 10.198 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -1.459 8.106 9.950 1.00 0.00 H new ATOM 242 N CYS A 544 -2.360 7.364 7.384 1.00 0.00 N ATOM 243 CA CYS A 544 -2.423 7.474 5.932 1.00 0.00 C ATOM 244 C CYS A 544 -3.800 7.065 5.417 1.00 0.00 C ATOM 245 O CYS A 544 -4.656 6.627 6.186 1.00 0.00 O ATOM 246 CB CYS A 544 -1.345 6.600 5.291 1.00 0.00 C ATOM 247 SG CYS A 544 -0.642 7.279 3.770 1.00 0.00 S ATOM 0 H CYS A 544 -2.111 6.436 7.727 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.248 8.515 5.660 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -0.542 6.447 6.012 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -1.770 5.620 5.075 1.00 0.00 H new ATOM 252 N GLY A 545 -4.008 7.210 4.113 1.00 0.00 N ATOM 253 CA GLY A 545 -5.283 6.851 3.522 1.00 0.00 C ATOM 254 C GLY A 545 -5.280 6.975 2.011 1.00 0.00 C ATOM 255 O GLY A 545 -6.285 7.358 1.411 1.00 0.00 O ATOM 0 H GLY A 545 -3.316 7.570 3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.532 5.826 3.798 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.063 7.491 3.934 1.00 0.00 H new ATOM 259 N LYS A 546 -4.149 6.650 1.394 1.00 0.00 N ATOM 260 CA LYS A 546 -4.020 6.727 -0.056 1.00 0.00 C ATOM 261 C LYS A 546 -4.497 5.434 -0.712 1.00 0.00 C ATOM 262 O LYS A 546 -5.058 4.562 -0.049 1.00 0.00 O ATOM 263 CB LYS A 546 -2.568 7.010 -0.446 1.00 0.00 C ATOM 264 CG LYS A 546 -1.609 5.888 -0.082 1.00 0.00 C ATOM 265 CD LYS A 546 -0.197 6.409 0.148 1.00 0.00 C ATOM 266 CE LYS A 546 0.761 5.920 -0.926 1.00 0.00 C ATOM 267 NZ LYS A 546 1.750 6.966 -1.307 1.00 0.00 N ATOM 0 H LYS A 546 -3.309 6.331 1.876 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.647 7.545 -0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.517 7.186 -1.521 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.242 7.928 0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.962 5.384 0.818 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.598 5.145 -0.880 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.208 7.499 0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.156 6.085 1.127 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.288 5.036 -0.567 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.195 5.618 -1.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 1.494 7.365 -2.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 1.749 7.722 -0.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 2.699 6.543 -1.362 1.00 0.00 H new ATOM 281 N VAL A 547 -4.272 5.317 -2.016 1.00 0.00 N ATOM 282 CA VAL A 547 -4.681 4.131 -2.759 1.00 0.00 C ATOM 283 C VAL A 547 -3.559 3.632 -3.662 1.00 0.00 C ATOM 284 O VAL A 547 -3.015 4.387 -4.469 1.00 0.00 O ATOM 285 CB VAL A 547 -5.930 4.406 -3.617 1.00 0.00 C ATOM 286 CG1 VAL A 547 -6.456 3.115 -4.226 1.00 0.00 C ATOM 287 CG2 VAL A 547 -7.006 5.093 -2.790 1.00 0.00 C ATOM 0 H VAL A 547 -3.809 6.029 -2.580 1.00 0.00 H new ATOM 0 HA VAL A 547 -4.918 3.365 -2.021 1.00 0.00 H new ATOM 0 HB VAL A 547 -5.649 5.075 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -7.338 3.330 -4.829 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -5.686 2.670 -4.856 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -6.721 2.419 -3.430 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -7.881 5.279 -3.413 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -7.286 4.453 -1.953 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -6.623 6.040 -2.410 1.00 0.00 H new ATOM 297 N TYR A 548 -3.216 2.356 -3.520 1.00 0.00 N ATOM 298 CA TYR A 548 -2.157 1.754 -4.323 1.00 0.00 C ATOM 299 C TYR A 548 -2.298 0.235 -4.358 1.00 0.00 C ATOM 300 O TYR A 548 -2.206 -0.430 -3.326 1.00 0.00 O ATOM 301 CB TYR A 548 -0.784 2.138 -3.768 1.00 0.00 C ATOM 302 CG TYR A 548 -0.627 1.867 -2.289 1.00 0.00 C ATOM 303 CD1 TYR A 548 -1.392 2.547 -1.349 1.00 0.00 C ATOM 304 CD2 TYR A 548 0.291 0.931 -1.834 1.00 0.00 C ATOM 305 CE1 TYR A 548 -1.246 2.299 0.003 1.00 0.00 C ATOM 306 CE2 TYR A 548 0.443 0.678 -0.485 1.00 0.00 C ATOM 307 CZ TYR A 548 -0.328 1.364 0.429 1.00 0.00 C ATOM 308 OH TYR A 548 -0.178 1.115 1.774 1.00 0.00 O ATOM 0 H TYR A 548 -3.656 1.718 -2.856 1.00 0.00 H new ATOM 0 HA TYR A 548 -2.248 2.133 -5.341 1.00 0.00 H new ATOM 0 HB2 TYR A 548 -0.016 1.589 -4.312 1.00 0.00 H new ATOM 0 HB3 TYR A 548 -0.610 3.198 -3.954 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -2.112 3.281 -1.680 1.00 0.00 H new ATOM 0 HD2 TYR A 548 0.897 0.391 -2.547 1.00 0.00 H new ATOM 0 HE1 TYR A 548 -1.848 2.835 0.721 1.00 0.00 H new ATOM 0 HE2 TYR A 548 1.162 -0.054 -0.148 1.00 0.00 H new ATOM 0 HH TYR A 548 -0.244 1.957 2.272 1.00 0.00 H new ATOM 318 N GLY A 549 -2.521 -0.307 -5.551 1.00 0.00 N ATOM 319 CA GLY A 549 -2.670 -1.743 -5.698 1.00 0.00 C ATOM 320 C GLY A 549 -1.389 -2.419 -6.147 1.00 0.00 C ATOM 321 O GLY A 549 -1.375 -3.134 -7.148 1.00 0.00 O ATOM 0 H GLY A 549 -2.601 0.223 -6.419 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -2.988 -2.171 -4.747 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -3.459 -1.951 -6.421 1.00 0.00 H new ATOM 325 N LYS A 550 -0.311 -2.191 -5.404 1.00 0.00 N ATOM 326 CA LYS A 550 0.981 -2.784 -5.730 1.00 0.00 C ATOM 327 C LYS A 550 1.800 -3.034 -4.468 1.00 0.00 C ATOM 328 O LYS A 550 2.071 -2.112 -3.699 1.00 0.00 O ATOM 329 CB LYS A 550 1.757 -1.873 -6.683 1.00 0.00 C ATOM 330 CG LYS A 550 2.730 -2.620 -7.581 1.00 0.00 C ATOM 331 CD LYS A 550 2.529 -2.264 -9.046 1.00 0.00 C ATOM 332 CE LYS A 550 3.853 -2.185 -9.790 1.00 0.00 C ATOM 333 NZ LYS A 550 4.010 -0.889 -10.507 1.00 0.00 N ATOM 0 H LYS A 550 -0.306 -1.600 -4.573 1.00 0.00 H new ATOM 0 HA LYS A 550 0.800 -3.741 -6.219 1.00 0.00 H new ATOM 0 HB2 LYS A 550 1.049 -1.324 -7.305 1.00 0.00 H new ATOM 0 HB3 LYS A 550 2.307 -1.135 -6.099 1.00 0.00 H new ATOM 0 HG2 LYS A 550 3.752 -2.384 -7.286 1.00 0.00 H new ATOM 0 HG3 LYS A 550 2.599 -3.694 -7.446 1.00 0.00 H new ATOM 0 HD2 LYS A 550 1.890 -3.010 -9.518 1.00 0.00 H new ATOM 0 HD3 LYS A 550 2.011 -1.308 -9.121 1.00 0.00 H new ATOM 0 HE2 LYS A 550 4.674 -2.311 -9.084 1.00 0.00 H new ATOM 0 HE3 LYS A 550 3.918 -3.006 -10.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 4.925 -0.874 -11.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 3.241 -0.779 -11.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 3.974 -0.107 -9.822 1.00 0.00 H new ATOM 347 N THR A 551 2.190 -4.287 -4.260 1.00 0.00 N ATOM 348 CA THR A 551 2.978 -4.658 -3.090 1.00 0.00 C ATOM 349 C THR A 551 4.317 -3.929 -3.084 1.00 0.00 C ATOM 350 O THR A 551 4.776 -3.465 -2.041 1.00 0.00 O ATOM 351 CB THR A 551 3.207 -6.170 -3.061 1.00 0.00 C ATOM 352 OG1 THR A 551 3.693 -6.628 -4.310 1.00 0.00 O ATOM 353 CG2 THR A 551 1.956 -6.959 -2.738 1.00 0.00 C ATOM 0 H THR A 551 1.973 -5.063 -4.886 1.00 0.00 H new ATOM 0 HA THR A 551 2.421 -4.366 -2.200 1.00 0.00 H new ATOM 0 HB THR A 551 3.937 -6.336 -2.268 1.00 0.00 H new ATOM 0 HG1 THR A 551 3.835 -7.597 -4.271 1.00 0.00 H new ATOM 0 HG21 THR A 551 2.188 -8.024 -2.734 1.00 0.00 H new ATOM 0 HG22 THR A 551 1.584 -6.665 -1.757 1.00 0.00 H new ATOM 0 HG23 THR A 551 1.194 -6.757 -3.491 1.00 0.00 H new ATOM 361 N SER A 552 4.939 -3.829 -4.255 1.00 0.00 N ATOM 362 CA SER A 552 6.225 -3.152 -4.381 1.00 0.00 C ATOM 363 C SER A 552 6.131 -1.720 -3.866 1.00 0.00 C ATOM 364 O SER A 552 7.072 -1.198 -3.269 1.00 0.00 O ATOM 365 CB SER A 552 6.690 -3.155 -5.838 1.00 0.00 C ATOM 366 OG SER A 552 5.884 -2.302 -6.633 1.00 0.00 O ATOM 0 H SER A 552 4.574 -4.208 -5.129 1.00 0.00 H new ATOM 0 HA SER A 552 6.955 -3.692 -3.778 1.00 0.00 H new ATOM 0 HB2 SER A 552 7.730 -2.832 -5.892 1.00 0.00 H new ATOM 0 HB3 SER A 552 6.651 -4.170 -6.233 1.00 0.00 H new ATOM 0 HG SER A 552 6.294 -2.195 -7.517 1.00 0.00 H new ATOM 372 N HIS A 553 4.984 -1.092 -4.094 1.00 0.00 N ATOM 373 CA HIS A 553 4.764 0.274 -3.640 1.00 0.00 C ATOM 374 C HIS A 553 4.498 0.296 -2.140 1.00 0.00 C ATOM 375 O HIS A 553 4.830 1.261 -1.452 1.00 0.00 O ATOM 376 CB HIS A 553 3.591 0.906 -4.392 1.00 0.00 C ATOM 377 CG HIS A 553 3.462 2.381 -4.168 1.00 0.00 C ATOM 378 ND1 HIS A 553 2.782 2.940 -3.109 1.00 0.00 N ATOM 379 CD2 HIS A 553 3.945 3.422 -4.894 1.00 0.00 C ATOM 380 CE1 HIS A 553 2.869 4.272 -3.222 1.00 0.00 C ATOM 381 NE2 HIS A 553 3.565 4.616 -4.288 1.00 0.00 N ATOM 0 H HIS A 553 4.194 -1.506 -4.589 1.00 0.00 H new ATOM 0 HA HIS A 553 5.663 0.855 -3.846 1.00 0.00 H new ATOM 0 HB2 HIS A 553 3.710 0.718 -5.459 1.00 0.00 H new ATOM 0 HB3 HIS A 553 2.667 0.418 -4.084 1.00 0.00 H new ATOM 0 HD1 HIS A 553 2.298 2.430 -2.370 1.00 0.00 H new ATOM 0 HD2 HIS A 553 4.531 3.337 -5.797 1.00 0.00 H new ATOM 0 HE1 HIS A 553 2.427 4.973 -2.530 1.00 0.00 H new ATOM 389 N LEU A 554 3.902 -0.783 -1.638 1.00 0.00 N ATOM 390 CA LEU A 554 3.598 -0.896 -0.219 1.00 0.00 C ATOM 391 C LEU A 554 4.874 -1.115 0.586 1.00 0.00 C ATOM 392 O LEU A 554 4.990 -0.654 1.721 1.00 0.00 O ATOM 393 CB LEU A 554 2.616 -2.044 0.027 1.00 0.00 C ATOM 394 CG LEU A 554 1.785 -1.924 1.307 1.00 0.00 C ATOM 395 CD1 LEU A 554 0.407 -2.536 1.109 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.500 -2.586 2.475 1.00 0.00 C ATOM 0 H LEU A 554 3.621 -1.590 -2.195 1.00 0.00 H new ATOM 0 HA LEU A 554 3.136 0.036 0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 554 1.937 -2.110 -0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 554 3.175 -2.979 0.062 1.00 0.00 H new ATOM 0 HG LEU A 554 1.662 -0.866 1.536 1.00 0.00 H new ATOM 0 HD11 LEU A 554 -0.169 -2.441 2.030 1.00 0.00 H new ATOM 0 HD12 LEU A 554 -0.110 -2.016 0.302 1.00 0.00 H new ATOM 0 HD13 LEU A 554 0.511 -3.590 0.853 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.893 -2.490 3.375 1.00 0.00 H new ATOM 0 HD22 LEU A 554 2.657 -3.642 2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 554 3.463 -2.102 2.634 1.00 0.00 H new ATOM 408 N ARG A 555 5.831 -1.820 -0.013 1.00 0.00 N ATOM 409 CA ARG A 555 7.098 -2.095 0.647 1.00 0.00 C ATOM 410 C ARG A 555 7.944 -0.828 0.733 1.00 0.00 C ATOM 411 O ARG A 555 8.603 -0.575 1.742 1.00 0.00 O ATOM 412 CB ARG A 555 7.859 -3.207 -0.089 1.00 0.00 C ATOM 413 CG ARG A 555 8.456 -2.789 -1.424 1.00 0.00 C ATOM 414 CD ARG A 555 9.681 -3.620 -1.768 1.00 0.00 C ATOM 415 NE ARG A 555 10.912 -3.016 -1.263 1.00 0.00 N ATOM 416 CZ ARG A 555 12.127 -3.318 -1.716 1.00 0.00 C ATOM 417 NH1 ARG A 555 12.279 -4.215 -2.682 1.00 0.00 N ATOM 418 NH2 ARG A 555 13.193 -2.720 -1.202 1.00 0.00 N ATOM 0 H ARG A 555 5.750 -2.209 -0.952 1.00 0.00 H new ATOM 0 HA ARG A 555 6.891 -2.436 1.661 1.00 0.00 H new ATOM 0 HB2 ARG A 555 8.660 -3.569 0.555 1.00 0.00 H new ATOM 0 HB3 ARG A 555 7.181 -4.044 -0.255 1.00 0.00 H new ATOM 0 HG2 ARG A 555 7.708 -2.899 -2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 555 8.728 -1.734 -1.388 1.00 0.00 H new ATOM 0 HD2 ARG A 555 9.570 -4.620 -1.349 1.00 0.00 H new ATOM 0 HD3 ARG A 555 9.750 -3.733 -2.850 1.00 0.00 H new ATOM 0 HE ARG A 555 10.836 -2.322 -0.519 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.462 -4.677 -3.082 1.00 0.00 H new ATOM 0 HH12 ARG A 555 13.212 -4.442 -3.025 1.00 0.00 H new ATOM 0 HH21 ARG A 555 13.082 -2.029 -0.460 1.00 0.00 H new ATOM 0 HH22 ARG A 555 14.124 -2.951 -1.549 1.00 0.00 H new ATOM 432 N ALA A 556 7.914 -0.032 -0.332 1.00 0.00 N ATOM 433 CA ALA A 556 8.668 1.210 -0.380 1.00 0.00 C ATOM 434 C ALA A 556 7.987 2.286 0.456 1.00 0.00 C ATOM 435 O ALA A 556 8.646 3.143 1.043 1.00 0.00 O ATOM 436 CB ALA A 556 8.829 1.677 -1.820 1.00 0.00 C ATOM 0 H ALA A 556 7.373 -0.229 -1.174 1.00 0.00 H new ATOM 0 HA ALA A 556 9.658 1.027 0.039 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.396 2.608 -1.839 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.361 0.917 -2.392 1.00 0.00 H new ATOM 0 HB3 ALA A 556 7.846 1.841 -2.261 1.00 0.00 H new ATOM 442 N HIS A 557 6.662 2.233 0.506 1.00 0.00 N ATOM 443 CA HIS A 557 5.888 3.194 1.271 1.00 0.00 C ATOM 444 C HIS A 557 5.896 2.833 2.754 1.00 0.00 C ATOM 445 O HIS A 557 5.853 3.709 3.617 1.00 0.00 O ATOM 446 CB HIS A 557 4.449 3.254 0.746 1.00 0.00 C ATOM 447 CG HIS A 557 3.522 4.042 1.619 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.832 5.271 2.157 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.272 3.747 2.056 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.786 5.675 2.890 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.813 4.785 2.861 1.00 0.00 N ATOM 0 H HIS A 557 6.102 1.531 0.023 1.00 0.00 H new ATOM 0 HA HIS A 557 6.346 4.176 1.154 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.454 3.692 -0.252 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.065 2.239 0.647 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.704 5.783 2.021 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.721 2.849 1.817 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.745 6.607 3.434 1.00 0.00 H new ATOM 459 N LEU A 558 5.949 1.535 3.042 1.00 0.00 N ATOM 460 CA LEU A 558 5.961 1.057 4.418 1.00 0.00 C ATOM 461 C LEU A 558 7.218 1.521 5.147 1.00 0.00 C ATOM 462 O LEU A 558 7.162 1.912 6.313 1.00 0.00 O ATOM 463 CB LEU A 558 5.872 -0.471 4.451 1.00 0.00 C ATOM 464 CG LEU A 558 4.460 -1.035 4.614 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.500 -2.552 4.713 1.00 0.00 C ATOM 466 CD2 LEU A 558 3.786 -0.437 5.839 1.00 0.00 C ATOM 0 H LEU A 558 5.984 0.797 2.339 1.00 0.00 H new ATOM 0 HA LEU A 558 5.093 1.476 4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 558 6.299 -0.864 3.529 1.00 0.00 H new ATOM 0 HB3 LEU A 558 6.490 -0.838 5.271 1.00 0.00 H new ATOM 0 HG LEU A 558 3.877 -0.764 3.734 1.00 0.00 H new ATOM 0 HD11 LEU A 558 3.486 -2.936 4.829 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.943 -2.964 3.806 1.00 0.00 H new ATOM 0 HD13 LEU A 558 5.099 -2.845 5.575 1.00 0.00 H new ATOM 0 HD21 LEU A 558 2.782 -0.849 5.940 1.00 0.00 H new ATOM 0 HD22 LEU A 558 4.368 -0.678 6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 558 3.724 0.646 5.728 1.00 0.00 H new ATOM 478 N ARG A 559 8.351 1.475 4.453 1.00 0.00 N ATOM 479 CA ARG A 559 9.620 1.892 5.037 1.00 0.00 C ATOM 480 C ARG A 559 9.556 3.348 5.490 1.00 0.00 C ATOM 481 O ARG A 559 10.228 3.742 6.443 1.00 0.00 O ATOM 482 CB ARG A 559 10.760 1.700 4.033 1.00 0.00 C ATOM 483 CG ARG A 559 10.619 2.542 2.776 1.00 0.00 C ATOM 484 CD ARG A 559 11.950 3.143 2.352 1.00 0.00 C ATOM 485 NE ARG A 559 12.015 3.368 0.909 1.00 0.00 N ATOM 486 CZ ARG A 559 13.149 3.548 0.238 1.00 0.00 C ATOM 487 NH1 ARG A 559 14.315 3.533 0.873 1.00 0.00 N ATOM 488 NH2 ARG A 559 13.119 3.745 -1.073 1.00 0.00 N ATOM 0 H ARG A 559 8.416 1.154 3.487 1.00 0.00 H new ATOM 0 HA ARG A 559 9.813 1.268 5.910 1.00 0.00 H new ATOM 0 HB2 ARG A 559 11.705 1.945 4.519 1.00 0.00 H new ATOM 0 HB3 ARG A 559 10.810 0.648 3.751 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.223 1.927 1.968 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.898 3.340 2.951 1.00 0.00 H new ATOM 0 HD2 ARG A 559 12.104 4.088 2.873 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.760 2.478 2.652 1.00 0.00 H new ATOM 0 HE ARG A 559 11.139 3.388 0.386 1.00 0.00 H new ATOM 0 HH11 ARG A 559 14.345 3.383 1.881 1.00 0.00 H new ATOM 0 HH12 ARG A 559 15.181 3.672 0.352 1.00 0.00 H new ATOM 0 HH21 ARG A 559 12.226 3.758 -1.566 1.00 0.00 H new ATOM 0 HH22 ARG A 559 13.989 3.883 -1.588 1.00 0.00 H new ATOM 502 N TRP A 560 8.739 4.141 4.803 1.00 0.00 N ATOM 503 CA TRP A 560 8.582 5.551 5.137 1.00 0.00 C ATOM 504 C TRP A 560 7.850 5.715 6.466 1.00 0.00 C ATOM 505 O TRP A 560 8.144 6.626 7.239 1.00 0.00 O ATOM 506 CB TRP A 560 7.818 6.276 4.027 1.00 0.00 C ATOM 507 CG TRP A 560 8.422 7.595 3.652 1.00 0.00 C ATOM 508 CD1 TRP A 560 8.270 8.782 4.307 1.00 0.00 C ATOM 509 CD2 TRP A 560 9.276 7.860 2.533 1.00 0.00 C ATOM 510 NE1 TRP A 560 8.976 9.770 3.664 1.00 0.00 N ATOM 511 CE2 TRP A 560 9.602 9.228 2.572 1.00 0.00 C ATOM 512 CE3 TRP A 560 9.797 7.072 1.502 1.00 0.00 C ATOM 513 CZ2 TRP A 560 10.425 9.825 1.621 1.00 0.00 C ATOM 514 CZ3 TRP A 560 10.614 7.666 0.558 1.00 0.00 C ATOM 515 CH2 TRP A 560 10.921 9.031 0.623 1.00 0.00 C ATOM 0 H TRP A 560 8.176 3.830 4.012 1.00 0.00 H new ATOM 0 HA TRP A 560 9.575 5.991 5.232 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.782 5.637 3.144 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.789 6.434 4.348 1.00 0.00 H new ATOM 0 HD1 TRP A 560 7.681 8.924 5.201 1.00 0.00 H new ATOM 0 HE1 TRP A 560 9.026 10.747 3.952 1.00 0.00 H new ATOM 0 HE3 TRP A 560 9.565 6.019 1.444 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 10.663 10.877 1.669 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 11.022 7.067 -0.243 1.00 0.00 H new ATOM 0 HH2 TRP A 560 11.562 9.466 -0.130 1.00 0.00 H new ATOM 526 N HIS A 561 6.896 4.826 6.722 1.00 0.00 N ATOM 527 CA HIS A 561 6.120 4.871 7.957 1.00 0.00 C ATOM 528 C HIS A 561 6.968 4.436 9.148 1.00 0.00 C ATOM 529 O HIS A 561 6.792 4.930 10.262 1.00 0.00 O ATOM 530 CB HIS A 561 4.886 3.975 7.841 1.00 0.00 C ATOM 531 CG HIS A 561 3.717 4.645 7.188 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.933 5.594 7.805 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.199 4.484 5.943 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.984 5.971 6.937 1.00 0.00 C ATOM 535 NE2 HIS A 561 2.101 5.327 5.792 1.00 0.00 N ATOM 0 H HIS A 561 6.641 4.066 6.091 1.00 0.00 H new ATOM 0 HA HIS A 561 5.799 5.900 8.118 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.147 3.083 7.272 1.00 0.00 H new ATOM 0 HB3 HIS A 561 4.594 3.643 8.837 1.00 0.00 H new ATOM 0 HD1 HIS A 561 3.053 5.947 8.754 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.578 3.809 5.190 1.00 0.00 H new ATOM 0 HE1 HIS A 561 1.222 6.707 7.148 1.00 0.00 H new ATOM 543 N THR A 562 7.888 3.508 8.905 1.00 0.00 N ATOM 544 CA THR A 562 8.764 3.006 9.958 1.00 0.00 C ATOM 545 C THR A 562 10.066 3.798 10.006 1.00 0.00 C ATOM 546 O THR A 562 10.937 3.631 9.152 1.00 0.00 O ATOM 547 CB THR A 562 9.063 1.522 9.737 1.00 0.00 C ATOM 548 OG1 THR A 562 9.679 1.317 8.479 1.00 0.00 O ATOM 549 CG2 THR A 562 7.829 0.648 9.792 1.00 0.00 C ATOM 0 H THR A 562 8.046 3.089 7.989 1.00 0.00 H new ATOM 0 HA THR A 562 8.251 3.128 10.912 1.00 0.00 H new ATOM 0 HB THR A 562 9.727 1.237 10.553 1.00 0.00 H new ATOM 0 HG1 THR A 562 10.298 2.054 8.294 1.00 0.00 H new ATOM 0 HG21 THR A 562 8.112 -0.392 9.627 1.00 0.00 H new ATOM 0 HG22 THR A 562 7.357 0.745 10.770 1.00 0.00 H new ATOM 0 HG23 THR A 562 7.127 0.960 9.018 1.00 0.00 H new ATOM 557 N GLY A 563 10.191 4.660 11.009 1.00 0.00 N ATOM 558 CA GLY A 563 11.389 5.466 11.149 1.00 0.00 C ATOM 559 C GLY A 563 11.182 6.897 10.693 1.00 0.00 C ATOM 560 O GLY A 563 12.107 7.536 10.192 1.00 0.00 O ATOM 0 H GLY A 563 9.484 4.815 11.728 1.00 0.00 H new ATOM 0 HA2 GLY A 563 11.706 5.463 12.192 1.00 0.00 H new ATOM 0 HA3 GLY A 563 12.195 5.016 10.570 1.00 0.00 H new ATOM 564 N GLU A 564 9.964 7.400 10.865 1.00 0.00 N ATOM 565 CA GLU A 564 9.636 8.764 10.467 1.00 0.00 C ATOM 566 C GLU A 564 9.412 9.647 11.691 1.00 0.00 C ATOM 567 O GLU A 564 9.715 10.840 11.672 1.00 0.00 O ATOM 568 CB GLU A 564 8.389 8.773 9.582 1.00 0.00 C ATOM 569 CG GLU A 564 7.244 7.939 10.134 1.00 0.00 C ATOM 570 CD GLU A 564 5.911 8.657 10.064 1.00 0.00 C ATOM 571 OE1 GLU A 564 5.614 9.255 9.008 1.00 0.00 O ATOM 572 OE2 GLU A 564 5.165 8.623 11.064 1.00 0.00 O ATOM 0 H GLU A 564 9.187 6.883 11.278 1.00 0.00 H new ATOM 0 HA GLU A 564 10.477 9.164 9.901 1.00 0.00 H new ATOM 0 HB2 GLU A 564 8.050 9.801 9.456 1.00 0.00 H new ATOM 0 HB3 GLU A 564 8.654 8.401 8.592 1.00 0.00 H new ATOM 0 HG2 GLU A 564 7.179 7.005 9.576 1.00 0.00 H new ATOM 0 HG3 GLU A 564 7.457 7.677 11.170 1.00 0.00 H new ATOM 579 N ARG A 565 8.881 9.052 12.754 1.00 0.00 N ATOM 580 CA ARG A 565 8.617 9.784 13.987 1.00 0.00 C ATOM 581 C ARG A 565 9.581 9.357 15.089 1.00 0.00 C ATOM 582 O ARG A 565 9.331 9.706 16.262 1.00 0.00 O ATOM 583 CB ARG A 565 7.172 9.558 14.440 1.00 0.00 C ATOM 584 CG ARG A 565 6.213 10.643 13.980 1.00 0.00 C ATOM 585 CD ARG A 565 6.110 11.765 15.001 1.00 0.00 C ATOM 586 NE ARG A 565 5.776 11.266 16.333 1.00 0.00 N ATOM 587 CZ ARG A 565 5.970 11.957 17.454 1.00 0.00 C ATOM 588 NH1 ARG A 565 6.495 13.176 17.408 1.00 0.00 N ATOM 589 NH2 ARG A 565 5.638 11.429 18.624 1.00 0.00 N ATOM 590 OXT ARG A 565 10.579 8.676 14.770 1.00 0.00 O ATOM 0 H ARG A 565 8.625 8.065 12.786 1.00 0.00 H new ATOM 0 HA ARG A 565 8.766 10.846 13.790 1.00 0.00 H new ATOM 0 HB2 ARG A 565 6.828 8.596 14.061 1.00 0.00 H new ATOM 0 HB3 ARG A 565 7.146 9.500 15.528 1.00 0.00 H new ATOM 0 HG2 ARG A 565 6.550 11.048 13.026 1.00 0.00 H new ATOM 0 HG3 ARG A 565 5.227 10.211 13.812 1.00 0.00 H new ATOM 0 HD2 ARG A 565 7.056 12.304 15.043 1.00 0.00 H new ATOM 0 HD3 ARG A 565 5.350 12.478 14.680 1.00 0.00 H new ATOM 0 HE ARG A 565 5.370 10.333 16.408 1.00 0.00 H new ATOM 0 HH11 ARG A 565 6.752 13.587 16.511 1.00 0.00 H new ATOM 0 HH12 ARG A 565 6.641 13.701 18.270 1.00 0.00 H new ATOM 0 HH21 ARG A 565 5.234 10.493 18.665 1.00 0.00 H new ATOM 0 HH22 ARG A 565 5.787 11.958 19.483 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 0.670 5.458 4.369 1.00 0.00 ZN