USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=7 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 537 HIS : no HD1:sc= -0.69 X(o=-0.69,f=-0.35) USER MOD Set 1.2: A 551 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -178:sc= 0 (180deg=-0.00595) 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+ -173:sc= 0 (180deg=-0.0696) USER MOD Single : A 536 GLN : amide:sc= -0.11 K(o=-0.11,f=-0.81) USER MOD Single : A 540 HIS : no HD1:sc= -0.0633 K(o=-0.063,f=-0.62) USER MOD Single : A 542 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 546 LYS NZ :NH3+ 148:sc= -0.259 (180deg=-1.61!) USER MOD Single : A 548 TYR OH : rot 15:sc= -0.183 USER MOD Single : A 550 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 552 SER OG : rot 180:sc= 0 USER MOD Single : A 553 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 562 THR OG1 : rot 180:sc= -0.069 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -9.025 -8.655 -13.835 1.00 0.00 N ATOM 2 CA MET A 1 -7.799 -7.825 -13.707 1.00 0.00 C ATOM 3 C MET A 1 -8.142 -6.391 -13.315 1.00 0.00 C ATOM 4 O MET A 1 -7.862 -5.959 -12.197 1.00 0.00 O ATOM 5 CB MET A 1 -7.057 -7.844 -15.045 1.00 0.00 C ATOM 6 CG MET A 1 -5.964 -8.897 -15.120 1.00 0.00 C ATOM 7 SD MET A 1 -4.353 -8.261 -14.616 1.00 0.00 S ATOM 8 CE MET A 1 -3.390 -9.771 -14.580 1.00 0.00 C ATOM 0 H1 MET A 1 -8.759 -9.633 -14.069 1.00 0.00 H new ATOM 0 H2 MET A 1 -9.547 -8.644 -12.936 1.00 0.00 H new ATOM 0 H3 MET A 1 -9.628 -8.270 -14.590 1.00 0.00 H new ATOM 0 HA MET A 1 -7.167 -8.238 -12.920 1.00 0.00 H new ATOM 0 HB2 MET A 1 -7.775 -8.020 -15.846 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.617 -6.862 -15.221 1.00 0.00 H new ATOM 0 HG2 MET A 1 -6.233 -9.740 -14.484 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.898 -9.275 -16.140 1.00 0.00 H new ATOM 0 HE1 MET A 1 -2.366 -9.543 -14.284 1.00 0.00 H new ATOM 0 HE2 MET A 1 -3.828 -10.465 -13.863 1.00 0.00 H new ATOM 0 HE3 MET A 1 -3.389 -10.225 -15.571 1.00 0.00 H new ATOM 20 N ASP A 530 -8.750 -5.659 -14.243 1.00 0.00 N ATOM 21 CA ASP A 530 -9.131 -4.273 -13.993 1.00 0.00 C ATOM 22 C ASP A 530 -10.499 -4.196 -13.317 1.00 0.00 C ATOM 23 O ASP A 530 -10.647 -3.562 -12.272 1.00 0.00 O ATOM 24 CB ASP A 530 -9.148 -3.483 -15.304 1.00 0.00 C ATOM 25 CG ASP A 530 -7.920 -2.609 -15.467 1.00 0.00 C ATOM 26 OD1 ASP A 530 -6.809 -3.164 -15.598 1.00 0.00 O ATOM 27 OD2 ASP A 530 -8.069 -1.369 -15.464 1.00 0.00 O ATOM 0 H ASP A 530 -8.989 -6.002 -15.174 1.00 0.00 H new ATOM 0 HA ASP A 530 -8.392 -3.834 -13.323 1.00 0.00 H new ATOM 0 HB2 ASP A 530 -9.211 -4.177 -16.142 1.00 0.00 H new ATOM 0 HB3 ASP A 530 -10.042 -2.860 -15.338 1.00 0.00 H new ATOM 32 N PRO A 531 -11.521 -4.844 -13.904 1.00 0.00 N ATOM 33 CA PRO A 531 -12.879 -4.844 -13.349 1.00 0.00 C ATOM 34 C PRO A 531 -12.903 -5.257 -11.881 1.00 0.00 C ATOM 35 O PRO A 531 -13.394 -4.520 -11.026 1.00 0.00 O ATOM 36 CB PRO A 531 -13.616 -5.874 -14.206 1.00 0.00 C ATOM 37 CG PRO A 531 -12.874 -5.893 -15.497 1.00 0.00 C ATOM 38 CD PRO A 531 -11.435 -5.627 -15.152 1.00 0.00 C ATOM 0 HA PRO A 531 -13.329 -3.851 -13.374 1.00 0.00 H new ATOM 0 HB2 PRO A 531 -13.614 -6.856 -13.734 1.00 0.00 H new ATOM 0 HB3 PRO A 531 -14.659 -5.593 -14.353 1.00 0.00 H new ATOM 0 HG2 PRO A 531 -12.984 -6.856 -15.996 1.00 0.00 H new ATOM 0 HG3 PRO A 531 -13.258 -5.135 -16.179 1.00 0.00 H new ATOM 0 HD2 PRO A 531 -10.879 -6.553 -15.008 1.00 0.00 H new ATOM 0 HD3 PRO A 531 -10.929 -5.071 -15.941 1.00 0.00 H new ATOM 46 N GLY A 532 -12.370 -6.441 -11.596 1.00 0.00 N ATOM 47 CA GLY A 532 -12.340 -6.933 -10.231 1.00 0.00 C ATOM 48 C GLY A 532 -10.952 -7.367 -9.803 1.00 0.00 C ATOM 49 O GLY A 532 -10.192 -7.916 -10.601 1.00 0.00 O ATOM 0 H GLY A 532 -11.958 -7.069 -12.287 1.00 0.00 H new ATOM 0 HA2 GLY A 532 -12.697 -6.153 -9.559 1.00 0.00 H new ATOM 0 HA3 GLY A 532 -13.026 -7.775 -10.136 1.00 0.00 H new ATOM 53 N LYS A 533 -10.620 -7.120 -8.540 1.00 0.00 N ATOM 54 CA LYS A 533 -9.314 -7.489 -8.007 1.00 0.00 C ATOM 55 C LYS A 533 -9.456 -8.249 -6.693 1.00 0.00 C ATOM 56 O LYS A 533 -10.246 -7.872 -5.828 1.00 0.00 O ATOM 57 CB LYS A 533 -8.455 -6.241 -7.797 1.00 0.00 C ATOM 58 CG LYS A 533 -7.830 -5.709 -9.077 1.00 0.00 C ATOM 59 CD LYS A 533 -7.806 -4.189 -9.096 1.00 0.00 C ATOM 60 CE LYS A 533 -8.947 -3.624 -9.927 1.00 0.00 C ATOM 61 NZ LYS A 533 -9.149 -2.170 -9.676 1.00 0.00 N ATOM 0 H LYS A 533 -11.237 -6.666 -7.867 1.00 0.00 H new ATOM 0 HA LYS A 533 -8.826 -8.141 -8.731 1.00 0.00 H new ATOM 0 HB2 LYS A 533 -9.069 -5.459 -7.350 1.00 0.00 H new ATOM 0 HB3 LYS A 533 -7.663 -6.471 -7.084 1.00 0.00 H new ATOM 0 HG2 LYS A 533 -6.814 -6.091 -9.173 1.00 0.00 H new ATOM 0 HG3 LYS A 533 -8.391 -6.076 -9.937 1.00 0.00 H new ATOM 0 HD2 LYS A 533 -7.875 -3.810 -8.076 1.00 0.00 H new ATOM 0 HD3 LYS A 533 -6.854 -3.844 -9.500 1.00 0.00 H new ATOM 0 HE2 LYS A 533 -8.740 -3.785 -10.985 1.00 0.00 H new ATOM 0 HE3 LYS A 533 -9.866 -4.163 -9.697 1.00 0.00 H new ATOM 0 HZ1 LYS A 533 -9.935 -1.823 -10.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 533 -9.372 -2.019 -8.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 533 -8.281 -1.652 -9.920 1.00 0.00 H new ATOM 75 N LYS A 534 -8.683 -9.321 -6.549 1.00 0.00 N ATOM 76 CA LYS A 534 -8.720 -10.135 -5.340 1.00 0.00 C ATOM 77 C LYS A 534 -7.566 -9.777 -4.410 1.00 0.00 C ATOM 78 O LYS A 534 -6.404 -9.782 -4.816 1.00 0.00 O ATOM 79 CB LYS A 534 -8.661 -11.621 -5.697 1.00 0.00 C ATOM 80 CG LYS A 534 -10.024 -12.236 -5.970 1.00 0.00 C ATOM 81 CD LYS A 534 -9.916 -13.450 -6.878 1.00 0.00 C ATOM 82 CE LYS A 534 -9.492 -13.058 -8.284 1.00 0.00 C ATOM 83 NZ LYS A 534 -10.198 -13.859 -9.321 1.00 0.00 N ATOM 0 H LYS A 534 -8.023 -9.646 -7.256 1.00 0.00 H new ATOM 0 HA LYS A 534 -9.658 -9.931 -4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 534 -8.031 -11.750 -6.577 1.00 0.00 H new ATOM 0 HB3 LYS A 534 -8.184 -12.163 -4.881 1.00 0.00 H new ATOM 0 HG2 LYS A 534 -10.489 -12.526 -5.028 1.00 0.00 H new ATOM 0 HG3 LYS A 534 -10.674 -11.492 -6.431 1.00 0.00 H new ATOM 0 HD2 LYS A 534 -9.195 -14.154 -6.462 1.00 0.00 H new ATOM 0 HD3 LYS A 534 -10.877 -13.964 -6.916 1.00 0.00 H new ATOM 0 HE2 LYS A 534 -9.696 -11.999 -8.442 1.00 0.00 H new ATOM 0 HE3 LYS A 534 -8.416 -13.195 -8.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 -9.881 -13.561 -10.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 -9.984 -14.868 -9.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 -11.224 -13.709 -9.237 1.00 0.00 H new ATOM 97 N LYS A 535 -7.894 -9.464 -3.160 1.00 0.00 N ATOM 98 CA LYS A 535 -6.883 -9.102 -2.173 1.00 0.00 C ATOM 99 C LYS A 535 -6.108 -7.866 -2.618 1.00 0.00 C ATOM 100 O LYS A 535 -5.236 -7.946 -3.483 1.00 0.00 O ATOM 101 CB LYS A 535 -5.920 -10.268 -1.944 1.00 0.00 C ATOM 102 CG LYS A 535 -4.939 -10.032 -0.808 1.00 0.00 C ATOM 103 CD LYS A 535 -3.685 -10.876 -0.969 1.00 0.00 C ATOM 104 CE LYS A 535 -2.552 -10.077 -1.592 1.00 0.00 C ATOM 105 NZ LYS A 535 -2.615 -10.089 -3.080 1.00 0.00 N ATOM 0 H LYS A 535 -8.851 -9.454 -2.807 1.00 0.00 H new ATOM 0 HA LYS A 535 -7.392 -8.873 -1.236 1.00 0.00 H new ATOM 0 HB2 LYS A 535 -6.497 -11.169 -1.734 1.00 0.00 H new ATOM 0 HB3 LYS A 535 -5.362 -10.454 -2.862 1.00 0.00 H new ATOM 0 HG2 LYS A 535 -4.667 -8.977 -0.775 1.00 0.00 H new ATOM 0 HG3 LYS A 535 -5.418 -10.268 0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 535 -3.372 -11.254 0.004 1.00 0.00 H new ATOM 0 HD3 LYS A 535 -3.906 -11.743 -1.592 1.00 0.00 H new ATOM 0 HE2 LYS A 535 -2.595 -9.048 -1.235 1.00 0.00 H new ATOM 0 HE3 LYS A 535 -1.596 -10.488 -1.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 535 -1.763 -9.635 -3.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 535 -2.668 -11.071 -3.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 535 -3.458 -9.569 -3.396 1.00 0.00 H new ATOM 119 N GLN A 536 -6.433 -6.724 -2.021 1.00 0.00 N ATOM 120 CA GLN A 536 -5.767 -5.471 -2.357 1.00 0.00 C ATOM 121 C GLN A 536 -4.918 -4.976 -1.191 1.00 0.00 C ATOM 122 O GLN A 536 -5.270 -5.167 -0.028 1.00 0.00 O ATOM 123 CB GLN A 536 -6.799 -4.407 -2.737 1.00 0.00 C ATOM 124 CG GLN A 536 -7.486 -4.674 -4.067 1.00 0.00 C ATOM 125 CD GLN A 536 -8.940 -4.244 -4.067 1.00 0.00 C ATOM 126 OE1 GLN A 536 -9.652 -4.419 -3.078 1.00 0.00 O ATOM 127 NE2 GLN A 536 -9.389 -3.677 -5.181 1.00 0.00 N ATOM 0 H GLN A 536 -7.153 -6.640 -1.303 1.00 0.00 H new ATOM 0 HA GLN A 536 -5.112 -5.654 -3.209 1.00 0.00 H new ATOM 0 HB2 GLN A 536 -7.554 -4.348 -1.953 1.00 0.00 H new ATOM 0 HB3 GLN A 536 -6.308 -3.435 -2.780 1.00 0.00 H new ATOM 0 HG2 GLN A 536 -6.955 -4.146 -4.859 1.00 0.00 H new ATOM 0 HG3 GLN A 536 -7.425 -5.738 -4.296 1.00 0.00 H new ATOM 0 HE21 GLN A 536 -8.764 -3.551 -5.977 1.00 0.00 H new ATOM 0 HE22 GLN A 536 -10.359 -3.367 -5.240 1.00 0.00 H new ATOM 136 N HIS A 537 -3.798 -4.337 -1.512 1.00 0.00 N ATOM 137 CA HIS A 537 -2.898 -3.812 -0.492 1.00 0.00 C ATOM 138 C HIS A 537 -3.269 -2.377 -0.130 1.00 0.00 C ATOM 139 O HIS A 537 -3.214 -1.480 -0.970 1.00 0.00 O ATOM 140 CB HIS A 537 -1.449 -3.871 -0.982 1.00 0.00 C ATOM 141 CG HIS A 537 -0.681 -5.039 -0.445 1.00 0.00 C ATOM 142 ND1 HIS A 537 -1.262 -6.117 0.187 1.00 0.00 N ATOM 143 CD2 HIS A 537 0.654 -5.287 -0.456 1.00 0.00 C ATOM 144 CE1 HIS A 537 -0.286 -6.966 0.534 1.00 0.00 C ATOM 145 NE2 HIS A 537 0.896 -6.510 0.166 1.00 0.00 N ATOM 0 H HIS A 537 -3.492 -4.170 -2.471 1.00 0.00 H new ATOM 0 HA HIS A 537 -2.996 -4.430 0.400 1.00 0.00 H new ATOM 0 HB2 HIS A 537 -1.444 -3.914 -2.071 1.00 0.00 H new ATOM 0 HB3 HIS A 537 -0.940 -2.950 -0.697 1.00 0.00 H new ATOM 0 HD2 HIS A 537 1.408 -4.640 -0.879 1.00 0.00 H new ATOM 0 HE1 HIS A 537 -0.446 -7.902 1.048 1.00 0.00 H new ATOM 0 HE2 HIS A 537 1.800 -6.960 0.308 1.00 0.00 H new ATOM 153 N ILE A 538 -3.649 -2.169 1.127 1.00 0.00 N ATOM 154 CA ILE A 538 -4.031 -0.844 1.600 1.00 0.00 C ATOM 155 C ILE A 538 -3.147 -0.401 2.762 1.00 0.00 C ATOM 156 O ILE A 538 -2.661 -1.227 3.535 1.00 0.00 O ATOM 157 CB ILE A 538 -5.505 -0.809 2.048 1.00 0.00 C ATOM 158 CG1 ILE A 538 -6.408 -1.388 0.957 1.00 0.00 C ATOM 159 CG2 ILE A 538 -5.924 0.614 2.387 1.00 0.00 C ATOM 160 CD1 ILE A 538 -7.546 -2.228 1.497 1.00 0.00 C ATOM 0 H ILE A 538 -3.700 -2.901 1.836 1.00 0.00 H new ATOM 0 HA ILE A 538 -3.899 -0.159 0.763 1.00 0.00 H new ATOM 0 HB ILE A 538 -5.609 -1.421 2.944 1.00 0.00 H new ATOM 0 HG12 ILE A 538 -6.820 -0.570 0.365 1.00 0.00 H new ATOM 0 HG13 ILE A 538 -5.805 -1.997 0.283 1.00 0.00 H new ATOM 0 HG21 ILE A 538 -6.968 0.621 2.701 1.00 0.00 H new ATOM 0 HG22 ILE A 538 -5.299 0.995 3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 538 -5.806 1.247 1.508 1.00 0.00 H new ATOM 0 HD11 ILE A 538 -8.145 -2.606 0.668 1.00 0.00 H new ATOM 0 HD12 ILE A 538 -7.142 -3.066 2.064 1.00 0.00 H new ATOM 0 HD13 ILE A 538 -8.172 -1.617 2.148 1.00 0.00 H new ATOM 172 N CYS A 539 -2.944 0.907 2.880 1.00 0.00 N ATOM 173 CA CYS A 539 -2.118 1.459 3.947 1.00 0.00 C ATOM 174 C CYS A 539 -2.804 1.305 5.301 1.00 0.00 C ATOM 175 O CYS A 539 -3.681 2.093 5.657 1.00 0.00 O ATOM 176 CB CYS A 539 -1.820 2.936 3.678 1.00 0.00 C ATOM 177 SG CYS A 539 -0.121 3.426 4.052 1.00 0.00 S ATOM 0 H CYS A 539 -3.340 1.604 2.250 1.00 0.00 H new ATOM 0 HA CYS A 539 -1.180 0.905 3.970 1.00 0.00 H new ATOM 0 HB2 CYS A 539 -2.027 3.152 2.630 1.00 0.00 H new ATOM 0 HB3 CYS A 539 -2.502 3.547 4.270 1.00 0.00 H new ATOM 182 N HIS A 540 -2.399 0.287 6.052 1.00 0.00 N ATOM 183 CA HIS A 540 -2.974 0.031 7.368 1.00 0.00 C ATOM 184 C HIS A 540 -2.787 1.235 8.286 1.00 0.00 C ATOM 185 O HIS A 540 -3.602 1.482 9.176 1.00 0.00 O ATOM 186 CB HIS A 540 -2.334 -1.208 7.995 1.00 0.00 C ATOM 187 CG HIS A 540 -2.700 -2.485 7.304 1.00 0.00 C ATOM 188 ND1 HIS A 540 -3.374 -2.542 6.103 1.00 0.00 N ATOM 189 CD2 HIS A 540 -2.472 -3.773 7.667 1.00 0.00 C ATOM 190 CE1 HIS A 540 -3.532 -3.834 5.782 1.00 0.00 C ATOM 191 NE2 HIS A 540 -3.002 -4.621 6.698 1.00 0.00 N ATOM 0 H HIS A 540 -1.675 -0.375 5.772 1.00 0.00 H new ATOM 0 HA HIS A 540 -4.042 -0.145 7.243 1.00 0.00 H new ATOM 0 HB2 HIS A 540 -1.250 -1.094 7.980 1.00 0.00 H new ATOM 0 HB3 HIS A 540 -2.633 -1.272 9.041 1.00 0.00 H new ATOM 0 HD2 HIS A 540 -1.961 -4.090 8.564 1.00 0.00 H new ATOM 0 HE1 HIS A 540 -4.029 -4.185 4.889 1.00 0.00 H new ATOM 0 HE2 HIS A 540 -2.984 -5.641 6.697 1.00 0.00 H new ATOM 199 N ILE A 541 -1.710 1.981 8.063 1.00 0.00 N ATOM 200 CA ILE A 541 -1.417 3.160 8.869 1.00 0.00 C ATOM 201 C ILE A 541 -2.515 4.208 8.725 1.00 0.00 C ATOM 202 O ILE A 541 -2.794 4.683 7.624 1.00 0.00 O ATOM 203 CB ILE A 541 -0.066 3.790 8.473 1.00 0.00 C ATOM 204 CG1 ILE A 541 1.034 2.726 8.456 1.00 0.00 C ATOM 205 CG2 ILE A 541 0.295 4.917 9.429 1.00 0.00 C ATOM 206 CD1 ILE A 541 1.970 2.843 7.272 1.00 0.00 C ATOM 0 H ILE A 541 -1.026 1.790 7.331 1.00 0.00 H new ATOM 0 HA ILE A 541 -1.365 2.830 9.907 1.00 0.00 H new ATOM 0 HB ILE A 541 -0.158 4.206 7.470 1.00 0.00 H new ATOM 0 HG12 ILE A 541 1.614 2.800 9.376 1.00 0.00 H new ATOM 0 HG13 ILE A 541 0.573 1.738 8.448 1.00 0.00 H new ATOM 0 HG21 ILE A 541 1.251 5.351 9.136 1.00 0.00 H new ATOM 0 HG22 ILE A 541 -0.478 5.685 9.395 1.00 0.00 H new ATOM 0 HG23 ILE A 541 0.371 4.524 10.443 1.00 0.00 H new ATOM 0 HD11 ILE A 541 2.724 2.057 7.325 1.00 0.00 H new ATOM 0 HD12 ILE A 541 1.402 2.739 6.348 1.00 0.00 H new ATOM 0 HD13 ILE A 541 2.459 3.817 7.290 1.00 0.00 H new ATOM 218 N GLN A 542 -3.137 4.564 9.844 1.00 0.00 N ATOM 219 CA GLN A 542 -4.206 5.556 9.843 1.00 0.00 C ATOM 220 C GLN A 542 -3.706 6.895 9.308 1.00 0.00 C ATOM 221 O GLN A 542 -3.191 7.722 10.060 1.00 0.00 O ATOM 222 CB GLN A 542 -4.766 5.732 11.257 1.00 0.00 C ATOM 223 CG GLN A 542 -6.269 5.525 11.345 1.00 0.00 C ATOM 224 CD GLN A 542 -7.029 6.827 11.508 1.00 0.00 C ATOM 225 OE1 GLN A 542 -7.434 7.450 10.526 1.00 0.00 O ATOM 226 NE2 GLN A 542 -7.228 7.244 12.753 1.00 0.00 N ATOM 0 H GLN A 542 -2.919 4.180 10.764 1.00 0.00 H new ATOM 0 HA GLN A 542 -5.000 5.199 9.187 1.00 0.00 H new ATOM 0 HB2 GLN A 542 -4.271 5.028 11.925 1.00 0.00 H new ATOM 0 HB3 GLN A 542 -4.524 6.733 11.613 1.00 0.00 H new ATOM 0 HG2 GLN A 542 -6.615 5.017 10.445 1.00 0.00 H new ATOM 0 HG3 GLN A 542 -6.493 4.870 12.187 1.00 0.00 H new ATOM 0 HE21 GLN A 542 -6.875 6.696 13.537 1.00 0.00 H new ATOM 0 HE22 GLN A 542 -7.734 8.113 12.925 1.00 0.00 H new ATOM 235 N GLY A 543 -3.863 7.101 8.004 1.00 0.00 N ATOM 236 CA GLY A 543 -3.423 8.342 7.393 1.00 0.00 C ATOM 237 C GLY A 543 -3.524 8.314 5.880 1.00 0.00 C ATOM 238 O GLY A 543 -4.179 9.166 5.280 1.00 0.00 O ATOM 0 H GLY A 543 -4.286 6.432 7.361 1.00 0.00 H new ATOM 0 HA2 GLY A 543 -4.024 9.166 7.779 1.00 0.00 H new ATOM 0 HA3 GLY A 543 -2.390 8.539 7.681 1.00 0.00 H new ATOM 242 N CYS A 544 -2.871 7.335 5.262 1.00 0.00 N ATOM 243 CA CYS A 544 -2.889 7.202 3.810 1.00 0.00 C ATOM 244 C CYS A 544 -4.259 6.746 3.318 1.00 0.00 C ATOM 245 O CYS A 544 -5.216 6.675 4.088 1.00 0.00 O ATOM 246 CB CYS A 544 -1.817 6.209 3.357 1.00 0.00 C ATOM 247 SG CYS A 544 -0.841 6.770 1.943 1.00 0.00 S ATOM 0 H CYS A 544 -2.323 6.622 5.744 1.00 0.00 H new ATOM 0 HA CYS A 544 -2.678 8.181 3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 544 -1.145 6.010 4.192 1.00 0.00 H new ATOM 0 HB3 CYS A 544 -2.297 5.264 3.102 1.00 0.00 H new ATOM 252 N GLY A 545 -4.342 6.438 2.028 1.00 0.00 N ATOM 253 CA GLY A 545 -5.594 5.991 1.448 1.00 0.00 C ATOM 254 C GLY A 545 -5.456 5.646 -0.021 1.00 0.00 C ATOM 255 O GLY A 545 -6.375 5.872 -0.808 1.00 0.00 O ATOM 0 H GLY A 545 -3.562 6.490 1.373 1.00 0.00 H new ATOM 0 HA2 GLY A 545 -5.953 5.117 1.992 1.00 0.00 H new ATOM 0 HA3 GLY A 545 -6.346 6.771 1.567 1.00 0.00 H new ATOM 259 N LYS A 546 -4.302 5.099 -0.391 1.00 0.00 N ATOM 260 CA LYS A 546 -4.044 4.724 -1.776 1.00 0.00 C ATOM 261 C LYS A 546 -4.320 3.240 -1.997 1.00 0.00 C ATOM 262 O LYS A 546 -4.847 2.559 -1.118 1.00 0.00 O ATOM 263 CB LYS A 546 -2.597 5.051 -2.153 1.00 0.00 C ATOM 264 CG LYS A 546 -1.568 4.233 -1.389 1.00 0.00 C ATOM 265 CD LYS A 546 -0.233 4.953 -1.309 1.00 0.00 C ATOM 266 CE LYS A 546 0.628 4.667 -2.529 1.00 0.00 C ATOM 267 NZ LYS A 546 0.065 5.282 -3.762 1.00 0.00 N ATOM 0 H LYS A 546 -3.532 4.906 0.249 1.00 0.00 H new ATOM 0 HA LYS A 546 -4.716 5.298 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 546 -2.462 4.882 -3.221 1.00 0.00 H new ATOM 0 HB3 LYS A 546 -2.414 6.110 -1.972 1.00 0.00 H new ATOM 0 HG2 LYS A 546 -1.935 4.033 -0.383 1.00 0.00 H new ATOM 0 HG3 LYS A 546 -1.433 3.268 -1.877 1.00 0.00 H new ATOM 0 HD2 LYS A 546 -0.402 6.027 -1.225 1.00 0.00 H new ATOM 0 HD3 LYS A 546 0.296 4.642 -0.408 1.00 0.00 H new ATOM 0 HE2 LYS A 546 1.635 5.049 -2.360 1.00 0.00 H new ATOM 0 HE3 LYS A 546 0.715 3.589 -2.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 546 0.840 5.551 -4.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 546 -0.555 4.597 -4.240 1.00 0.00 H new ATOM 0 HZ3 LYS A 546 -0.484 6.128 -3.508 1.00 0.00 H new ATOM 281 N VAL A 547 -3.960 2.745 -3.177 1.00 0.00 N ATOM 282 CA VAL A 547 -4.170 1.342 -3.512 1.00 0.00 C ATOM 283 C VAL A 547 -3.100 0.839 -4.475 1.00 0.00 C ATOM 284 O VAL A 547 -2.746 1.521 -5.437 1.00 0.00 O ATOM 285 CB VAL A 547 -5.557 1.115 -4.142 1.00 0.00 C ATOM 286 CG1 VAL A 547 -5.834 -0.372 -4.304 1.00 0.00 C ATOM 287 CG2 VAL A 547 -6.639 1.779 -3.303 1.00 0.00 C ATOM 0 H VAL A 547 -3.522 3.295 -3.916 1.00 0.00 H new ATOM 0 HA VAL A 547 -4.107 0.783 -2.578 1.00 0.00 H new ATOM 0 HB VAL A 547 -5.566 1.571 -5.132 1.00 0.00 H new ATOM 0 HG11 VAL A 547 -6.818 -0.512 -4.751 1.00 0.00 H new ATOM 0 HG12 VAL A 547 -5.076 -0.815 -4.950 1.00 0.00 H new ATOM 0 HG13 VAL A 547 -5.806 -0.856 -3.328 1.00 0.00 H new ATOM 0 HG21 VAL A 547 -7.612 1.608 -3.763 1.00 0.00 H new ATOM 0 HG22 VAL A 547 -6.633 1.354 -2.299 1.00 0.00 H new ATOM 0 HG23 VAL A 547 -6.448 2.851 -3.245 1.00 0.00 H new ATOM 297 N TYR A 548 -2.588 -0.358 -4.209 1.00 0.00 N ATOM 298 CA TYR A 548 -1.558 -0.956 -5.052 1.00 0.00 C ATOM 299 C TYR A 548 -1.683 -2.477 -5.063 1.00 0.00 C ATOM 300 O TYR A 548 -2.017 -3.089 -4.049 1.00 0.00 O ATOM 301 CB TYR A 548 -0.158 -0.549 -4.574 1.00 0.00 C ATOM 302 CG TYR A 548 -0.099 -0.122 -3.122 1.00 0.00 C ATOM 303 CD1 TYR A 548 -0.712 -0.876 -2.129 1.00 0.00 C ATOM 304 CD2 TYR A 548 0.571 1.036 -2.747 1.00 0.00 C ATOM 305 CE1 TYR A 548 -0.659 -0.488 -0.803 1.00 0.00 C ATOM 306 CE2 TYR A 548 0.629 1.431 -1.423 1.00 0.00 C ATOM 307 CZ TYR A 548 0.012 0.666 -0.456 1.00 0.00 C ATOM 308 OH TYR A 548 0.067 1.055 0.862 1.00 0.00 O ATOM 0 H TYR A 548 -2.870 -0.934 -3.416 1.00 0.00 H new ATOM 0 HA TYR A 548 -1.701 -0.586 -6.067 1.00 0.00 H new ATOM 0 HB2 TYR A 548 0.523 -1.387 -4.723 1.00 0.00 H new ATOM 0 HB3 TYR A 548 0.203 0.269 -5.197 1.00 0.00 H new ATOM 0 HD1 TYR A 548 -1.239 -1.780 -2.397 1.00 0.00 H new ATOM 0 HD2 TYR A 548 1.055 1.638 -3.502 1.00 0.00 H new ATOM 0 HE1 TYR A 548 -1.140 -1.085 -0.043 1.00 0.00 H new ATOM 0 HE2 TYR A 548 1.155 2.334 -1.148 1.00 0.00 H new ATOM 0 HH TYR A 548 -0.200 0.306 1.435 1.00 0.00 H new ATOM 318 N GLY A 549 -1.416 -3.080 -6.217 1.00 0.00 N ATOM 319 CA GLY A 549 -1.507 -4.523 -6.337 1.00 0.00 C ATOM 320 C GLY A 549 -0.146 -5.192 -6.360 1.00 0.00 C ATOM 321 O GLY A 549 0.038 -6.216 -7.018 1.00 0.00 O ATOM 0 H GLY A 549 -1.138 -2.595 -7.070 1.00 0.00 H new ATOM 0 HA2 GLY A 549 -2.088 -4.918 -5.503 1.00 0.00 H new ATOM 0 HA3 GLY A 549 -2.047 -4.775 -7.250 1.00 0.00 H new ATOM 325 N LYS A 550 0.809 -4.613 -5.640 1.00 0.00 N ATOM 326 CA LYS A 550 2.159 -5.162 -5.581 1.00 0.00 C ATOM 327 C LYS A 550 2.808 -4.865 -4.233 1.00 0.00 C ATOM 328 O LYS A 550 2.873 -3.713 -3.805 1.00 0.00 O ATOM 329 CB LYS A 550 3.016 -4.586 -6.710 1.00 0.00 C ATOM 330 CG LYS A 550 2.779 -5.253 -8.056 1.00 0.00 C ATOM 331 CD LYS A 550 1.946 -4.376 -8.980 1.00 0.00 C ATOM 332 CE LYS A 550 2.617 -4.193 -10.332 1.00 0.00 C ATOM 333 NZ LYS A 550 2.051 -5.109 -11.361 1.00 0.00 N ATOM 0 H LYS A 550 0.674 -3.765 -5.090 1.00 0.00 H new ATOM 0 HA LYS A 550 2.090 -6.243 -5.701 1.00 0.00 H new ATOM 0 HB2 LYS A 550 2.812 -3.519 -6.802 1.00 0.00 H new ATOM 0 HB3 LYS A 550 4.068 -4.687 -6.444 1.00 0.00 H new ATOM 0 HG2 LYS A 550 3.737 -5.471 -8.528 1.00 0.00 H new ATOM 0 HG3 LYS A 550 2.273 -6.207 -7.906 1.00 0.00 H new ATOM 0 HD2 LYS A 550 0.962 -4.824 -9.119 1.00 0.00 H new ATOM 0 HD3 LYS A 550 1.790 -3.402 -8.516 1.00 0.00 H new ATOM 0 HE2 LYS A 550 2.497 -3.160 -10.660 1.00 0.00 H new ATOM 0 HE3 LYS A 550 3.687 -4.374 -10.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 550 2.535 -4.953 -12.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 550 2.188 -6.095 -11.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 550 1.035 -4.919 -11.474 1.00 0.00 H new ATOM 347 N THR A 551 3.289 -5.911 -3.570 1.00 0.00 N ATOM 348 CA THR A 551 3.935 -5.761 -2.271 1.00 0.00 C ATOM 349 C THR A 551 5.155 -4.852 -2.374 1.00 0.00 C ATOM 350 O THR A 551 5.476 -4.121 -1.437 1.00 0.00 O ATOM 351 CB THR A 551 4.347 -7.127 -1.720 1.00 0.00 C ATOM 352 OG1 THR A 551 3.262 -8.036 -1.772 1.00 0.00 O ATOM 353 CG2 THR A 551 4.832 -7.073 -0.287 1.00 0.00 C ATOM 0 H THR A 551 3.244 -6.871 -3.910 1.00 0.00 H new ATOM 0 HA THR A 551 3.219 -5.304 -1.588 1.00 0.00 H new ATOM 0 HB THR A 551 5.170 -7.458 -2.353 1.00 0.00 H new ATOM 0 HG1 THR A 551 3.545 -8.904 -1.417 1.00 0.00 H new ATOM 0 HG21 THR A 551 5.108 -8.075 0.042 1.00 0.00 H new ATOM 0 HG22 THR A 551 5.700 -6.417 -0.221 1.00 0.00 H new ATOM 0 HG23 THR A 551 4.037 -6.688 0.352 1.00 0.00 H new ATOM 361 N SER A 552 5.828 -4.896 -3.520 1.00 0.00 N ATOM 362 CA SER A 552 7.008 -4.067 -3.742 1.00 0.00 C ATOM 363 C SER A 552 6.674 -2.596 -3.526 1.00 0.00 C ATOM 364 O SER A 552 7.521 -1.809 -3.103 1.00 0.00 O ATOM 365 CB SER A 552 7.554 -4.281 -5.155 1.00 0.00 C ATOM 366 OG SER A 552 8.245 -5.514 -5.255 1.00 0.00 O ATOM 0 H SER A 552 5.577 -5.495 -4.307 1.00 0.00 H new ATOM 0 HA SER A 552 7.773 -4.360 -3.024 1.00 0.00 H new ATOM 0 HB2 SER A 552 6.733 -4.262 -5.872 1.00 0.00 H new ATOM 0 HB3 SER A 552 8.225 -3.463 -5.417 1.00 0.00 H new ATOM 0 HG SER A 552 8.582 -5.627 -6.168 1.00 0.00 H new ATOM 372 N HIS A 553 5.428 -2.233 -3.806 1.00 0.00 N ATOM 373 CA HIS A 553 4.979 -0.861 -3.624 1.00 0.00 C ATOM 374 C HIS A 553 4.751 -0.582 -2.144 1.00 0.00 C ATOM 375 O HIS A 553 4.965 0.533 -1.669 1.00 0.00 O ATOM 376 CB HIS A 553 3.695 -0.606 -4.416 1.00 0.00 C ATOM 377 CG HIS A 553 3.921 0.122 -5.705 1.00 0.00 C ATOM 378 ND1 HIS A 553 4.181 1.471 -5.789 1.00 0.00 N ATOM 379 CD2 HIS A 553 3.924 -0.340 -6.981 1.00 0.00 C ATOM 380 CE1 HIS A 553 4.330 1.781 -7.084 1.00 0.00 C ATOM 381 NE2 HIS A 553 4.184 0.717 -7.849 1.00 0.00 N ATOM 0 H HIS A 553 4.713 -2.869 -4.159 1.00 0.00 H new ATOM 0 HA HIS A 553 5.751 -0.188 -3.997 1.00 0.00 H new ATOM 0 HB2 HIS A 553 3.212 -1.560 -4.627 1.00 0.00 H new ATOM 0 HB3 HIS A 553 3.006 -0.030 -3.799 1.00 0.00 H new ATOM 0 HD2 HIS A 553 3.752 -1.365 -7.276 1.00 0.00 H new ATOM 0 HE1 HIS A 553 4.542 2.773 -7.453 1.00 0.00 H new ATOM 0 HE2 HIS A 553 4.248 0.677 -8.866 1.00 0.00 H new ATOM 389 N LEU A 554 4.326 -1.613 -1.419 1.00 0.00 N ATOM 390 CA LEU A 554 4.081 -1.491 0.010 1.00 0.00 C ATOM 391 C LEU A 554 5.397 -1.318 0.757 1.00 0.00 C ATOM 392 O LEU A 554 5.498 -0.511 1.681 1.00 0.00 O ATOM 393 CB LEU A 554 3.340 -2.723 0.534 1.00 0.00 C ATOM 394 CG LEU A 554 2.977 -2.677 2.019 1.00 0.00 C ATOM 395 CD1 LEU A 554 2.202 -1.408 2.340 1.00 0.00 C ATOM 396 CD2 LEU A 554 2.174 -3.908 2.410 1.00 0.00 C ATOM 0 H LEU A 554 4.145 -2.542 -1.800 1.00 0.00 H new ATOM 0 HA LEU A 554 3.459 -0.612 0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 554 2.425 -2.851 -0.044 1.00 0.00 H new ATOM 0 HB3 LEU A 554 3.957 -3.603 0.353 1.00 0.00 H new ATOM 0 HG LEU A 554 3.900 -2.671 2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 554 1.952 -1.393 3.401 1.00 0.00 H new ATOM 0 HD12 LEU A 554 2.812 -0.538 2.098 1.00 0.00 H new ATOM 0 HD13 LEU A 554 1.285 -1.383 1.751 1.00 0.00 H new ATOM 0 HD21 LEU A 554 1.925 -3.858 3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 554 1.257 -3.946 1.823 1.00 0.00 H new ATOM 0 HD23 LEU A 554 2.765 -4.804 2.218 1.00 0.00 H new ATOM 408 N ARG A 555 6.406 -2.079 0.344 1.00 0.00 N ATOM 409 CA ARG A 555 7.720 -2.009 0.967 1.00 0.00 C ATOM 410 C ARG A 555 8.381 -0.666 0.673 1.00 0.00 C ATOM 411 O ARG A 555 9.019 -0.072 1.543 1.00 0.00 O ATOM 412 CB ARG A 555 8.605 -3.164 0.480 1.00 0.00 C ATOM 413 CG ARG A 555 9.160 -2.979 -0.924 1.00 0.00 C ATOM 414 CD ARG A 555 10.236 -4.006 -1.236 1.00 0.00 C ATOM 415 NE ARG A 555 11.209 -3.503 -2.204 1.00 0.00 N ATOM 416 CZ ARG A 555 12.015 -4.283 -2.920 1.00 0.00 C ATOM 417 NH1 ARG A 555 11.971 -5.602 -2.780 1.00 0.00 N ATOM 418 NH2 ARG A 555 12.870 -3.743 -3.778 1.00 0.00 N ATOM 0 H ARG A 555 6.337 -2.751 -0.420 1.00 0.00 H new ATOM 0 HA ARG A 555 7.596 -2.101 2.046 1.00 0.00 H new ATOM 0 HB2 ARG A 555 9.437 -3.286 1.174 1.00 0.00 H new ATOM 0 HB3 ARG A 555 8.026 -4.087 0.511 1.00 0.00 H new ATOM 0 HG2 ARG A 555 8.352 -3.065 -1.650 1.00 0.00 H new ATOM 0 HG3 ARG A 555 9.573 -1.975 -1.024 1.00 0.00 H new ATOM 0 HD2 ARG A 555 10.750 -4.283 -0.316 1.00 0.00 H new ATOM 0 HD3 ARG A 555 9.771 -4.911 -1.626 1.00 0.00 H new ATOM 0 HE ARG A 555 11.274 -2.494 -2.339 1.00 0.00 H new ATOM 0 HH11 ARG A 555 11.317 -6.023 -2.121 1.00 0.00 H new ATOM 0 HH12 ARG A 555 12.591 -6.194 -3.332 1.00 0.00 H new ATOM 0 HH21 ARG A 555 12.910 -2.730 -3.889 1.00 0.00 H new ATOM 0 HH22 ARG A 555 13.488 -4.341 -4.327 1.00 0.00 H new ATOM 432 N ALA A 556 8.219 -0.191 -0.559 1.00 0.00 N ATOM 433 CA ALA A 556 8.794 1.080 -0.970 1.00 0.00 C ATOM 434 C ALA A 556 8.011 2.245 -0.377 1.00 0.00 C ATOM 435 O ALA A 556 8.573 3.297 -0.077 1.00 0.00 O ATOM 436 CB ALA A 556 8.828 1.180 -2.487 1.00 0.00 C ATOM 0 H ALA A 556 7.693 -0.671 -1.289 1.00 0.00 H new ATOM 0 HA ALA A 556 9.816 1.130 -0.595 1.00 0.00 H new ATOM 0 HB1 ALA A 556 9.261 2.137 -2.779 1.00 0.00 H new ATOM 0 HB2 ALA A 556 9.434 0.369 -2.892 1.00 0.00 H new ATOM 0 HB3 ALA A 556 7.814 1.106 -2.879 1.00 0.00 H new ATOM 442 N HIS A 557 6.708 2.049 -0.214 1.00 0.00 N ATOM 443 CA HIS A 557 5.844 3.079 0.340 1.00 0.00 C ATOM 444 C HIS A 557 6.034 3.192 1.852 1.00 0.00 C ATOM 445 O HIS A 557 5.876 4.268 2.428 1.00 0.00 O ATOM 446 CB HIS A 557 4.379 2.771 0.013 1.00 0.00 C ATOM 447 CG HIS A 557 3.402 3.656 0.724 1.00 0.00 C ATOM 448 ND1 HIS A 557 3.562 5.016 0.867 1.00 0.00 N ATOM 449 CD2 HIS A 557 2.237 3.347 1.347 1.00 0.00 C ATOM 450 CE1 HIS A 557 2.514 5.481 1.561 1.00 0.00 C ATOM 451 NE2 HIS A 557 1.681 4.508 1.876 1.00 0.00 N ATOM 0 H HIS A 557 6.228 1.183 -0.459 1.00 0.00 H new ATOM 0 HA HIS A 557 6.115 4.033 -0.111 1.00 0.00 H new ATOM 0 HB2 HIS A 557 4.228 2.869 -1.062 1.00 0.00 H new ATOM 0 HB3 HIS A 557 4.169 1.733 0.271 1.00 0.00 H new ATOM 0 HD1 HIS A 557 4.339 5.571 0.509 1.00 0.00 H new ATOM 0 HD2 HIS A 557 1.809 2.358 1.421 1.00 0.00 H new ATOM 0 HE1 HIS A 557 2.370 6.518 1.828 1.00 0.00 H new ATOM 459 N LEU A 558 6.370 2.074 2.487 1.00 0.00 N ATOM 460 CA LEU A 558 6.576 2.047 3.930 1.00 0.00 C ATOM 461 C LEU A 558 7.786 2.887 4.329 1.00 0.00 C ATOM 462 O LEU A 558 7.772 3.561 5.359 1.00 0.00 O ATOM 463 CB LEU A 558 6.759 0.608 4.415 1.00 0.00 C ATOM 464 CG LEU A 558 6.188 0.315 5.804 1.00 0.00 C ATOM 465 CD1 LEU A 558 4.668 0.311 5.765 1.00 0.00 C ATOM 466 CD2 LEU A 558 6.713 -1.014 6.325 1.00 0.00 C ATOM 0 H LEU A 558 6.505 1.175 2.025 1.00 0.00 H new ATOM 0 HA LEU A 558 5.691 2.474 4.402 1.00 0.00 H new ATOM 0 HB2 LEU A 558 6.289 -0.064 3.697 1.00 0.00 H new ATOM 0 HB3 LEU A 558 7.824 0.375 4.420 1.00 0.00 H new ATOM 0 HG LEU A 558 6.512 1.103 6.484 1.00 0.00 H new ATOM 0 HD11 LEU A 558 4.279 0.101 6.761 1.00 0.00 H new ATOM 0 HD12 LEU A 558 4.310 1.286 5.434 1.00 0.00 H new ATOM 0 HD13 LEU A 558 4.324 -0.457 5.072 1.00 0.00 H new ATOM 0 HD21 LEU A 558 6.297 -1.207 7.314 1.00 0.00 H new ATOM 0 HD22 LEU A 558 6.418 -1.813 5.645 1.00 0.00 H new ATOM 0 HD23 LEU A 558 7.800 -0.975 6.390 1.00 0.00 H new ATOM 478 N ARG A 559 8.832 2.841 3.510 1.00 0.00 N ATOM 479 CA ARG A 559 10.049 3.597 3.785 1.00 0.00 C ATOM 480 C ARG A 559 9.753 5.092 3.873 1.00 0.00 C ATOM 481 O ARG A 559 10.429 5.828 4.592 1.00 0.00 O ATOM 482 CB ARG A 559 11.103 3.326 2.706 1.00 0.00 C ATOM 483 CG ARG A 559 10.767 3.930 1.350 1.00 0.00 C ATOM 484 CD ARG A 559 11.827 4.925 0.899 1.00 0.00 C ATOM 485 NE ARG A 559 12.688 4.371 -0.143 1.00 0.00 N ATOM 486 CZ ARG A 559 13.778 4.980 -0.605 1.00 0.00 C ATOM 487 NH1 ARG A 559 14.142 6.161 -0.122 1.00 0.00 N ATOM 488 NH2 ARG A 559 14.505 4.406 -1.554 1.00 0.00 N ATOM 0 H ARG A 559 8.862 2.290 2.652 1.00 0.00 H new ATOM 0 HA ARG A 559 10.441 3.269 4.748 1.00 0.00 H new ATOM 0 HB2 ARG A 559 12.062 3.721 3.041 1.00 0.00 H new ATOM 0 HB3 ARG A 559 11.224 2.249 2.593 1.00 0.00 H new ATOM 0 HG2 ARG A 559 10.676 3.135 0.610 1.00 0.00 H new ATOM 0 HG3 ARG A 559 9.799 4.428 1.403 1.00 0.00 H new ATOM 0 HD2 ARG A 559 11.342 5.828 0.527 1.00 0.00 H new ATOM 0 HD3 ARG A 559 12.436 5.219 1.754 1.00 0.00 H new ATOM 0 HE ARG A 559 12.440 3.465 -0.540 1.00 0.00 H new ATOM 0 HH11 ARG A 559 13.586 6.607 0.607 1.00 0.00 H new ATOM 0 HH12 ARG A 559 14.978 6.623 -0.480 1.00 0.00 H new ATOM 0 HH21 ARG A 559 14.229 3.499 -1.929 1.00 0.00 H new ATOM 0 HH22 ARG A 559 15.340 4.872 -1.909 1.00 0.00 H new ATOM 502 N TRP A 560 8.736 5.534 3.139 1.00 0.00 N ATOM 503 CA TRP A 560 8.349 6.940 3.136 1.00 0.00 C ATOM 504 C TRP A 560 7.733 7.335 4.475 1.00 0.00 C ATOM 505 O TRP A 560 8.041 8.394 5.023 1.00 0.00 O ATOM 506 CB TRP A 560 7.359 7.214 2.000 1.00 0.00 C ATOM 507 CG TRP A 560 7.876 8.186 0.985 1.00 0.00 C ATOM 508 CD1 TRP A 560 8.740 9.220 1.205 1.00 0.00 C ATOM 509 CD2 TRP A 560 7.561 8.216 -0.412 1.00 0.00 C ATOM 510 NE1 TRP A 560 8.982 9.891 0.031 1.00 0.00 N ATOM 511 CE2 TRP A 560 8.269 9.294 -0.976 1.00 0.00 C ATOM 512 CE3 TRP A 560 6.749 7.436 -1.241 1.00 0.00 C ATOM 513 CZ2 TRP A 560 8.190 9.611 -2.330 1.00 0.00 C ATOM 514 CZ3 TRP A 560 6.671 7.752 -2.585 1.00 0.00 C ATOM 515 CH2 TRP A 560 7.388 8.830 -3.118 1.00 0.00 C ATOM 0 H TRP A 560 8.165 4.938 2.539 1.00 0.00 H new ATOM 0 HA TRP A 560 9.245 7.541 2.979 1.00 0.00 H new ATOM 0 HB2 TRP A 560 7.118 6.274 1.503 1.00 0.00 H new ATOM 0 HB3 TRP A 560 6.431 7.599 2.422 1.00 0.00 H new ATOM 0 HD1 TRP A 560 9.170 9.473 2.163 1.00 0.00 H new ATOM 0 HE1 TRP A 560 9.593 10.701 -0.074 1.00 0.00 H new ATOM 0 HE3 TRP A 560 6.193 6.602 -0.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 560 8.741 10.443 -2.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 560 6.046 7.157 -3.235 1.00 0.00 H new ATOM 0 HH2 TRP A 560 7.307 9.050 -4.172 1.00 0.00 H new ATOM 526 N HIS A 561 6.860 6.478 4.994 1.00 0.00 N ATOM 527 CA HIS A 561 6.199 6.737 6.268 1.00 0.00 C ATOM 528 C HIS A 561 7.213 6.807 7.405 1.00 0.00 C ATOM 529 O HIS A 561 7.067 7.609 8.327 1.00 0.00 O ATOM 530 CB HIS A 561 5.165 5.648 6.561 1.00 0.00 C ATOM 531 CG HIS A 561 3.849 5.873 5.884 1.00 0.00 C ATOM 532 ND1 HIS A 561 2.910 6.783 6.315 1.00 0.00 N ATOM 533 CD2 HIS A 561 3.321 5.284 4.781 1.00 0.00 C ATOM 534 CE1 HIS A 561 1.863 6.720 5.482 1.00 0.00 C ATOM 535 NE2 HIS A 561 2.062 5.826 4.533 1.00 0.00 N ATOM 0 H HIS A 561 6.594 5.598 4.552 1.00 0.00 H new ATOM 0 HA HIS A 561 5.694 7.700 6.195 1.00 0.00 H new ATOM 0 HB2 HIS A 561 5.566 4.684 6.247 1.00 0.00 H new ATOM 0 HB3 HIS A 561 5.005 5.591 7.638 1.00 0.00 H new ATOM 0 HD1 HIS A 561 2.996 7.397 7.125 1.00 0.00 H new ATOM 0 HD2 HIS A 561 3.800 4.518 4.190 1.00 0.00 H new ATOM 0 HE1 HIS A 561 0.972 7.323 5.575 1.00 0.00 H new ATOM 543 N THR A 562 8.238 5.959 7.328 1.00 0.00 N ATOM 544 CA THR A 562 9.290 5.908 8.344 1.00 0.00 C ATOM 545 C THR A 562 8.706 5.790 9.752 1.00 0.00 C ATOM 546 O THR A 562 7.494 5.875 9.945 1.00 0.00 O ATOM 547 CB THR A 562 10.199 7.140 8.239 1.00 0.00 C ATOM 548 OG1 THR A 562 11.383 6.956 8.999 1.00 0.00 O ATOM 549 CG2 THR A 562 9.547 8.427 8.705 1.00 0.00 C ATOM 0 H THR A 562 8.363 5.293 6.566 1.00 0.00 H new ATOM 0 HA THR A 562 9.887 5.015 8.158 1.00 0.00 H new ATOM 0 HB THR A 562 10.418 7.238 7.176 1.00 0.00 H new ATOM 0 HG1 THR A 562 11.950 7.751 8.918 1.00 0.00 H new ATOM 0 HG21 THR A 562 10.253 9.251 8.600 1.00 0.00 H new ATOM 0 HG22 THR A 562 8.663 8.627 8.100 1.00 0.00 H new ATOM 0 HG23 THR A 562 9.256 8.330 9.751 1.00 0.00 H new ATOM 557 N GLY A 563 9.580 5.586 10.734 1.00 0.00 N ATOM 558 CA GLY A 563 9.133 5.455 12.109 1.00 0.00 C ATOM 559 C GLY A 563 8.362 6.670 12.588 1.00 0.00 C ATOM 560 O GLY A 563 8.952 7.701 12.909 1.00 0.00 O ATOM 0 H GLY A 563 10.588 5.509 10.602 1.00 0.00 H new ATOM 0 HA2 GLY A 563 8.503 4.570 12.200 1.00 0.00 H new ATOM 0 HA3 GLY A 563 9.997 5.299 12.755 1.00 0.00 H new ATOM 564 N GLU A 564 7.040 6.547 12.636 1.00 0.00 N ATOM 565 CA GLU A 564 6.186 7.643 13.079 1.00 0.00 C ATOM 566 C GLU A 564 6.171 7.740 14.601 1.00 0.00 C ATOM 567 O GLU A 564 5.962 6.744 15.294 1.00 0.00 O ATOM 568 CB GLU A 564 4.762 7.453 12.552 1.00 0.00 C ATOM 569 CG GLU A 564 4.459 8.274 11.309 1.00 0.00 C ATOM 570 CD GLU A 564 3.967 9.669 11.639 1.00 0.00 C ATOM 571 OE1 GLU A 564 4.797 10.513 12.036 1.00 0.00 O ATOM 572 OE2 GLU A 564 2.751 9.918 11.500 1.00 0.00 O ATOM 0 H GLU A 564 6.537 5.700 12.374 1.00 0.00 H new ATOM 0 HA GLU A 564 6.592 8.572 12.679 1.00 0.00 H new ATOM 0 HB2 GLU A 564 4.604 6.398 12.328 1.00 0.00 H new ATOM 0 HB3 GLU A 564 4.054 7.722 13.336 1.00 0.00 H new ATOM 0 HG2 GLU A 564 5.358 8.345 10.697 1.00 0.00 H new ATOM 0 HG3 GLU A 564 3.706 7.759 10.712 1.00 0.00 H new ATOM 579 N ARG A 565 6.394 8.945 15.115 1.00 0.00 N ATOM 580 CA ARG A 565 6.406 9.172 16.555 1.00 0.00 C ATOM 581 C ARG A 565 7.487 8.334 17.230 1.00 0.00 C ATOM 582 O ARG A 565 8.103 7.496 16.538 1.00 0.00 O ATOM 583 CB ARG A 565 5.038 8.842 17.155 1.00 0.00 C ATOM 584 CG ARG A 565 4.019 9.958 16.997 1.00 0.00 C ATOM 585 CD ARG A 565 2.966 9.909 18.092 1.00 0.00 C ATOM 586 NE ARG A 565 1.700 10.496 17.660 1.00 0.00 N ATOM 587 CZ ARG A 565 0.824 9.875 16.873 1.00 0.00 C ATOM 588 NH1 ARG A 565 1.073 8.649 16.430 1.00 0.00 N ATOM 589 NH2 ARG A 565 -0.304 10.481 16.529 1.00 0.00 N ATOM 590 OXT ARG A 565 7.708 8.522 18.444 1.00 0.00 O ATOM 0 H ARG A 565 6.569 9.780 14.555 1.00 0.00 H new ATOM 0 HA ARG A 565 6.627 10.225 16.730 1.00 0.00 H new ATOM 0 HB2 ARG A 565 4.652 7.939 16.682 1.00 0.00 H new ATOM 0 HB3 ARG A 565 5.160 8.620 18.215 1.00 0.00 H new ATOM 0 HG2 ARG A 565 4.527 10.922 17.022 1.00 0.00 H new ATOM 0 HG3 ARG A 565 3.537 9.877 16.023 1.00 0.00 H new ATOM 0 HD2 ARG A 565 2.802 8.874 18.391 1.00 0.00 H new ATOM 0 HD3 ARG A 565 3.331 10.441 18.970 1.00 0.00 H new ATOM 0 HE ARG A 565 1.474 11.438 17.980 1.00 0.00 H new ATOM 0 HH11 ARG A 565 1.939 8.178 16.692 1.00 0.00 H new ATOM 0 HH12 ARG A 565 0.398 8.178 15.827 1.00 0.00 H new ATOM 0 HH21 ARG A 565 -0.501 11.423 16.867 1.00 0.00 H new ATOM 0 HH22 ARG A 565 -0.975 10.005 15.926 1.00 0.00 H new TER 604 ARG A 565 HETATM 605 ZN ZN A 100 0.566 5.473 3.235 1.00 0.00 ZN