USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 157 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 39 HIS HE2 : A 39 HIS NE2 : A 144 ZNZN :(H bumps) USER MOD Single : A 27 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0953) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -123:sc= 0.0891 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 27 0.300 0.338 0.289 1.00 0.00 N ATOM 2 CA LYS A 27 1.335 0.225 -0.724 1.00 0.00 C ATOM 3 C LYS A 27 2.539 1.076 -0.314 1.00 0.00 C ATOM 4 O LYS A 27 2.829 2.092 -0.944 1.00 0.00 O ATOM 5 CB LYS A 27 0.775 0.577 -2.104 1.00 0.00 C ATOM 6 CG LYS A 27 1.360 -0.336 -3.183 1.00 0.00 C ATOM 7 CD LYS A 27 0.441 -0.401 -4.404 1.00 0.00 C ATOM 8 CE LYS A 27 -0.560 -1.551 -4.275 1.00 0.00 C ATOM 9 NZ LYS A 27 -1.901 -1.033 -3.924 1.00 0.00 N ATOM 0 HA LYS A 27 1.683 -0.805 -0.800 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.311 0.484 -2.094 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.004 1.616 -2.339 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.342 0.031 -3.482 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.504 -1.338 -2.778 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -0.095 0.542 -4.511 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.038 -0.533 -5.306 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.611 -2.104 -5.213 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.222 -2.251 -3.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -2.606 -1.789 -4.038 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.900 -0.707 -2.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -2.141 -0.238 -4.550 1.00 0.00 H new ATOM 23 N GLY A 28 3.207 0.629 0.739 1.00 0.00 N ATOM 24 CA GLY A 28 4.372 1.336 1.241 1.00 0.00 C ATOM 25 C GLY A 28 3.995 2.263 2.398 1.00 0.00 C ATOM 26 O GLY A 28 3.573 3.397 2.178 1.00 0.00 O ATOM 0 H GLY A 28 2.963 -0.214 1.258 1.00 0.00 H new ATOM 0 HA2 GLY A 28 5.121 0.618 1.575 1.00 0.00 H new ATOM 0 HA3 GLY A 28 4.823 1.917 0.437 1.00 0.00 H new ATOM 30 N PRO A 29 4.167 1.733 3.638 1.00 0.00 N ATOM 31 CA PRO A 29 3.849 2.500 4.831 1.00 0.00 C ATOM 32 C PRO A 29 4.917 3.563 5.100 1.00 0.00 C ATOM 33 O PRO A 29 6.104 3.250 5.172 1.00 0.00 O ATOM 34 CB PRO A 29 3.741 1.471 5.945 1.00 0.00 C ATOM 35 CG PRO A 29 4.456 0.230 5.435 1.00 0.00 C ATOM 36 CD PRO A 29 4.665 0.394 3.938 1.00 0.00 C ATOM 0 HA PRO A 29 2.919 3.061 4.735 1.00 0.00 H new ATOM 0 HB2 PRO A 29 4.202 1.838 6.862 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.698 1.254 6.177 1.00 0.00 H new ATOM 0 HG2 PRO A 29 5.413 0.105 5.942 1.00 0.00 H new ATOM 0 HG3 PRO A 29 3.866 -0.663 5.642 1.00 0.00 H new ATOM 0 HD2 PRO A 29 5.717 0.294 3.672 1.00 0.00 H new ATOM 0 HD3 PRO A 29 4.121 -0.366 3.377 1.00 0.00 H new ATOM 44 N VAL A 30 4.456 4.796 5.240 1.00 0.00 N ATOM 45 CA VAL A 30 5.357 5.907 5.500 1.00 0.00 C ATOM 46 C VAL A 30 5.406 6.177 7.005 1.00 0.00 C ATOM 47 O VAL A 30 4.374 6.168 7.674 1.00 0.00 O ATOM 48 CB VAL A 30 4.928 7.129 4.686 1.00 0.00 C ATOM 49 CG1 VAL A 30 3.530 7.598 5.096 1.00 0.00 C ATOM 50 CG2 VAL A 30 5.948 8.263 4.821 1.00 0.00 C ATOM 0 H VAL A 30 3.470 5.051 5.178 1.00 0.00 H new ATOM 0 HA VAL A 30 6.370 5.661 5.182 1.00 0.00 H new ATOM 0 HB VAL A 30 4.889 6.836 3.637 1.00 0.00 H new ATOM 0 HG11 VAL A 30 3.249 8.468 4.502 1.00 0.00 H new ATOM 0 HG12 VAL A 30 2.812 6.795 4.926 1.00 0.00 H new ATOM 0 HG13 VAL A 30 3.531 7.865 6.153 1.00 0.00 H new ATOM 0 HG21 VAL A 30 5.619 9.120 4.233 1.00 0.00 H new ATOM 0 HG22 VAL A 30 6.033 8.553 5.868 1.00 0.00 H new ATOM 0 HG23 VAL A 30 6.919 7.925 4.458 1.00 0.00 H new ATOM 60 N CYS A 31 6.615 6.412 7.493 1.00 0.00 N ATOM 61 CA CYS A 31 6.812 6.684 8.906 1.00 0.00 C ATOM 62 C CYS A 31 6.787 8.200 9.111 1.00 0.00 C ATOM 63 O CYS A 31 7.676 8.910 8.642 1.00 0.00 O ATOM 64 CB CYS A 31 8.107 6.060 9.428 1.00 0.00 C ATOM 65 SG CYS A 31 8.220 6.275 11.242 1.00 0.00 S ATOM 0 H CYS A 31 7.468 6.420 6.934 1.00 0.00 H new ATOM 0 HA CYS A 31 6.008 6.226 9.482 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.136 5.000 9.177 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.965 6.526 8.944 1.00 0.00 H new ATOM 70 N PHE A 32 5.758 8.654 9.813 1.00 0.00 N ATOM 71 CA PHE A 32 5.606 10.073 10.086 1.00 0.00 C ATOM 72 C PHE A 32 6.425 10.487 11.310 1.00 0.00 C ATOM 73 O PHE A 32 6.254 11.588 11.832 1.00 0.00 O ATOM 74 CB PHE A 32 4.123 10.316 10.374 1.00 0.00 C ATOM 75 CG PHE A 32 3.558 11.573 9.708 1.00 0.00 C ATOM 76 CD1 PHE A 32 4.012 12.800 10.076 1.00 0.00 C ATOM 77 CD2 PHE A 32 2.601 11.462 8.747 1.00 0.00 C ATOM 78 CE1 PHE A 32 3.489 13.966 9.458 1.00 0.00 C ATOM 79 CE2 PHE A 32 2.077 12.627 8.129 1.00 0.00 C ATOM 80 CZ PHE A 32 2.532 13.856 8.498 1.00 0.00 C ATOM 0 H PHE A 32 5.022 8.064 10.201 1.00 0.00 H new ATOM 0 HA PHE A 32 5.956 10.655 9.234 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.552 9.451 10.038 1.00 0.00 H new ATOM 0 HB3 PHE A 32 3.980 10.393 11.452 1.00 0.00 H new ATOM 0 HD1 PHE A 32 4.771 12.888 10.839 1.00 0.00 H new ATOM 0 HD2 PHE A 32 2.240 10.487 8.455 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.851 14.941 9.750 1.00 0.00 H new ATOM 0 HE2 PHE A 32 1.318 12.539 7.366 1.00 0.00 H new ATOM 0 HZ PHE A 32 2.133 14.743 8.029 1.00 0.00 H new ATOM 90 N SER A 33 7.296 9.583 11.733 1.00 0.00 N ATOM 91 CA SER A 33 8.143 9.840 12.886 1.00 0.00 C ATOM 92 C SER A 33 9.580 10.102 12.432 1.00 0.00 C ATOM 93 O SER A 33 10.214 11.054 12.886 1.00 0.00 O ATOM 94 CB SER A 33 8.101 8.671 13.872 1.00 0.00 C ATOM 95 OG SER A 33 8.285 9.101 15.218 1.00 0.00 O ATOM 0 H SER A 33 7.434 8.671 11.298 1.00 0.00 H new ATOM 0 HA SER A 33 7.764 10.725 13.398 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.144 8.156 13.783 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.876 7.950 13.613 1.00 0.00 H new ATOM 0 HG SER A 33 8.250 8.326 15.817 1.00 0.00 H new ATOM 101 N CYS A 34 10.052 9.241 11.542 1.00 0.00 N ATOM 102 CA CYS A 34 11.403 9.368 11.023 1.00 0.00 C ATOM 103 C CYS A 34 11.319 9.916 9.596 1.00 0.00 C ATOM 104 O CYS A 34 12.178 10.689 9.174 1.00 0.00 O ATOM 105 CB CYS A 34 12.157 8.038 11.080 1.00 0.00 C ATOM 106 SG CYS A 34 11.204 6.740 10.212 1.00 0.00 S ATOM 0 H CYS A 34 9.523 8.453 11.168 1.00 0.00 H new ATOM 0 HA CYS A 34 11.972 10.060 11.644 1.00 0.00 H new ATOM 0 HB2 CYS A 34 13.139 8.148 10.621 1.00 0.00 H new ATOM 0 HB3 CYS A 34 12.321 7.748 12.118 1.00 0.00 H new ATOM 111 N GLY A 35 10.278 9.494 8.895 1.00 0.00 N ATOM 112 CA GLY A 35 10.071 9.932 7.525 1.00 0.00 C ATOM 113 C GLY A 35 10.622 8.907 6.532 1.00 0.00 C ATOM 114 O GLY A 35 10.986 9.257 5.410 1.00 0.00 O ATOM 0 H GLY A 35 9.568 8.853 9.250 1.00 0.00 H new ATOM 0 HA2 GLY A 35 9.007 10.083 7.345 1.00 0.00 H new ATOM 0 HA3 GLY A 35 10.560 10.894 7.369 1.00 0.00 H new ATOM 118 N LYS A 36 10.664 7.661 6.979 1.00 0.00 N ATOM 119 CA LYS A 36 11.163 6.582 6.144 1.00 0.00 C ATOM 120 C LYS A 36 9.983 5.778 5.597 1.00 0.00 C ATOM 121 O LYS A 36 8.827 6.127 5.833 1.00 0.00 O ATOM 122 CB LYS A 36 12.181 5.737 6.912 1.00 0.00 C ATOM 123 CG LYS A 36 13.549 5.768 6.227 1.00 0.00 C ATOM 124 CD LYS A 36 14.299 4.451 6.441 1.00 0.00 C ATOM 125 CE LYS A 36 13.950 3.439 5.349 1.00 0.00 C ATOM 126 NZ LYS A 36 13.639 2.120 5.946 1.00 0.00 N ATOM 0 H LYS A 36 10.360 7.374 7.910 1.00 0.00 H new ATOM 0 HA LYS A 36 11.700 6.983 5.285 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.273 6.110 7.932 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.828 4.708 6.980 1.00 0.00 H new ATOM 0 HG2 LYS A 36 13.421 5.949 5.160 1.00 0.00 H new ATOM 0 HG3 LYS A 36 14.139 6.595 6.622 1.00 0.00 H new ATOM 0 HD2 LYS A 36 15.373 4.636 6.441 1.00 0.00 H new ATOM 0 HD3 LYS A 36 14.047 4.039 7.418 1.00 0.00 H new ATOM 0 HE2 LYS A 36 13.095 3.795 4.774 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.784 3.343 4.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 14.270 1.399 5.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 13.777 2.164 6.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 12.651 1.870 5.740 1.00 0.00 H new ATOM 140 N THR A 37 10.314 4.714 4.879 1.00 0.00 N ATOM 141 CA THR A 37 9.294 3.858 4.297 1.00 0.00 C ATOM 142 C THR A 37 9.491 2.411 4.753 1.00 0.00 C ATOM 143 O THR A 37 10.619 1.972 4.972 1.00 0.00 O ATOM 144 CB THR A 37 9.344 4.028 2.778 1.00 0.00 C ATOM 145 OG1 THR A 37 10.478 3.262 2.380 1.00 0.00 O ATOM 146 CG2 THR A 37 9.694 5.457 2.360 1.00 0.00 C ATOM 0 H THR A 37 11.273 4.426 4.687 1.00 0.00 H new ATOM 0 HA THR A 37 8.298 4.141 4.637 1.00 0.00 H new ATOM 0 HB THR A 37 8.381 3.751 2.350 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.584 3.315 1.407 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.716 5.523 1.272 1.00 0.00 H new ATOM 0 HG22 THR A 37 8.943 6.144 2.750 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.672 5.724 2.760 1.00 0.00 H new ATOM 154 N GLY A 38 8.376 1.707 4.884 1.00 0.00 N ATOM 155 CA GLY A 38 8.411 0.319 5.310 1.00 0.00 C ATOM 156 C GLY A 38 7.777 0.153 6.692 1.00 0.00 C ATOM 157 O GLY A 38 7.883 -0.908 7.304 1.00 0.00 O ATOM 0 H GLY A 38 7.442 2.073 4.702 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.881 -0.301 4.586 1.00 0.00 H new ATOM 0 HA3 GLY A 38 9.443 -0.031 5.335 1.00 0.00 H new ATOM 161 N HIS A 39 7.132 1.219 7.143 1.00 0.00 N ATOM 162 CA HIS A 39 6.481 1.205 8.443 1.00 0.00 C ATOM 163 C HIS A 39 5.739 2.525 8.659 1.00 0.00 C ATOM 164 O HIS A 39 6.091 3.544 8.067 1.00 0.00 O ATOM 165 CB HIS A 39 7.490 0.903 9.553 1.00 0.00 C ATOM 166 CG HIS A 39 8.488 2.010 9.792 1.00 0.00 C ATOM 167 ND1 HIS A 39 9.410 2.407 8.841 1.00 0.00 N ATOM 168 CD2 HIS A 39 8.698 2.799 10.885 1.00 0.00 C ATOM 169 CE1 HIS A 39 10.138 3.392 9.348 1.00 0.00 C ATOM 170 NE2 HIS A 39 9.695 3.633 10.616 1.00 0.00 N ATOM 0 H HIS A 39 7.046 2.098 6.632 1.00 0.00 H new ATOM 0 HA HIS A 39 5.743 0.404 8.476 1.00 0.00 H new ATOM 0 HB2 HIS A 39 6.949 0.709 10.479 1.00 0.00 H new ATOM 0 HB3 HIS A 39 8.029 -0.010 9.302 1.00 0.00 H new ATOM 0 HD1 HIS A 39 9.513 2.009 7.907 1.00 0.00 H new ATOM 0 HD2 HIS A 39 8.146 2.753 11.812 1.00 0.00 H new ATOM 0 HE1 HIS A 39 10.940 3.912 8.846 1.00 0.00 H new ATOM 178 N ILE A 40 4.724 2.464 9.508 1.00 0.00 N ATOM 179 CA ILE A 40 3.929 3.642 9.810 1.00 0.00 C ATOM 180 C ILE A 40 4.383 4.229 11.148 1.00 0.00 C ATOM 181 O ILE A 40 4.984 3.532 11.964 1.00 0.00 O ATOM 182 CB ILE A 40 2.437 3.309 9.760 1.00 0.00 C ATOM 183 CG1 ILE A 40 2.035 2.796 8.375 1.00 0.00 C ATOM 184 CG2 ILE A 40 1.591 4.509 10.193 1.00 0.00 C ATOM 185 CD1 ILE A 40 1.803 1.283 8.397 1.00 0.00 C ATOM 0 H ILE A 40 4.434 1.617 9.996 1.00 0.00 H new ATOM 0 HA ILE A 40 4.086 4.411 9.054 1.00 0.00 H new ATOM 0 HB ILE A 40 2.244 2.505 10.471 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.128 3.302 8.045 1.00 0.00 H new ATOM 0 HG13 ILE A 40 2.815 3.038 7.653 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.535 4.245 10.148 1.00 0.00 H new ATOM 0 HG22 ILE A 40 1.852 4.789 11.214 1.00 0.00 H new ATOM 0 HG23 ILE A 40 1.783 5.349 9.526 1.00 0.00 H new ATOM 0 HD11 ILE A 40 1.519 0.944 7.401 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.719 0.779 8.704 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.006 1.047 9.102 1.00 0.00 H new ATOM 197 N LYS A 41 4.077 5.506 11.332 1.00 0.00 N ATOM 198 CA LYS A 41 4.447 6.194 12.557 1.00 0.00 C ATOM 199 C LYS A 41 4.062 5.329 13.759 1.00 0.00 C ATOM 200 O LYS A 41 4.890 5.065 14.629 1.00 0.00 O ATOM 201 CB LYS A 41 3.836 7.597 12.588 1.00 0.00 C ATOM 202 CG LYS A 41 2.432 7.597 11.982 1.00 0.00 C ATOM 203 CD LYS A 41 1.434 8.291 12.909 1.00 0.00 C ATOM 204 CE LYS A 41 0.357 9.026 12.107 1.00 0.00 C ATOM 205 NZ LYS A 41 -0.732 9.482 12.997 1.00 0.00 N ATOM 0 H LYS A 41 3.578 6.081 10.654 1.00 0.00 H new ATOM 0 HA LYS A 41 5.526 6.340 12.602 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.792 7.956 13.616 1.00 0.00 H new ATOM 0 HB3 LYS A 41 4.474 8.288 12.037 1.00 0.00 H new ATOM 0 HG2 LYS A 41 2.449 8.103 11.017 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.111 6.571 11.799 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.966 7.554 13.562 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.960 8.998 13.551 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.797 9.881 11.594 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.046 8.366 11.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.454 9.978 12.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.163 8.661 13.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.346 10.128 13.715 1.00 0.00 H new ATOM 219 N ARG A 42 2.804 4.913 13.769 1.00 0.00 N ATOM 220 CA ARG A 42 2.299 4.083 14.851 1.00 0.00 C ATOM 221 C ARG A 42 3.111 2.790 14.950 1.00 0.00 C ATOM 222 O ARG A 42 3.320 2.267 16.044 1.00 0.00 O ATOM 223 CB ARG A 42 0.825 3.737 14.636 1.00 0.00 C ATOM 224 CG ARG A 42 -0.082 4.717 15.384 1.00 0.00 C ATOM 225 CD ARG A 42 -1.534 4.232 15.379 1.00 0.00 C ATOM 226 NE ARG A 42 -2.313 4.977 14.365 1.00 0.00 N ATOM 227 CZ ARG A 42 -2.894 6.164 14.587 1.00 0.00 C ATOM 228 NH1 ARG A 42 -2.788 6.748 15.789 1.00 0.00 N ATOM 229 NH2 ARG A 42 -3.583 6.766 13.608 1.00 0.00 N ATOM 0 H ARG A 42 2.120 5.135 13.046 1.00 0.00 H new ATOM 0 HA ARG A 42 2.396 4.649 15.778 1.00 0.00 H new ATOM 0 HB2 ARG A 42 0.593 3.762 13.571 1.00 0.00 H new ATOM 0 HB3 ARG A 42 0.632 2.721 14.981 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.265 4.828 16.411 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -0.022 5.701 14.919 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -1.569 3.164 15.164 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -1.977 4.373 16.365 1.00 0.00 H new ATOM 0 HE ARG A 42 -2.414 4.561 13.439 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.265 6.289 16.535 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.230 7.651 15.958 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -3.665 6.321 12.694 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -4.025 7.669 13.777 1.00 0.00 H new ATOM 243 N ASP A 43 3.545 2.311 13.794 1.00 0.00 N ATOM 244 CA ASP A 43 4.328 1.089 13.737 1.00 0.00 C ATOM 245 C ASP A 43 5.749 1.376 14.225 1.00 0.00 C ATOM 246 O ASP A 43 6.454 0.468 14.664 1.00 0.00 O ATOM 247 CB ASP A 43 4.419 0.558 12.305 1.00 0.00 C ATOM 248 CG ASP A 43 3.092 0.518 11.545 1.00 0.00 C ATOM 249 OD1 ASP A 43 2.065 0.847 12.178 1.00 0.00 O ATOM 250 OD2 ASP A 43 3.133 0.161 10.348 1.00 0.00 O ATOM 0 H ASP A 43 3.369 2.747 12.889 1.00 0.00 H new ATOM 0 HA ASP A 43 3.838 0.346 14.366 1.00 0.00 H new ATOM 0 HB2 ASP A 43 5.121 1.178 11.748 1.00 0.00 H new ATOM 0 HB3 ASP A 43 4.835 -0.449 12.333 1.00 0.00 H new ATOM 255 N CYS A 44 6.128 2.643 14.134 1.00 0.00 N ATOM 256 CA CYS A 44 7.452 3.061 14.561 1.00 0.00 C ATOM 257 C CYS A 44 7.440 3.215 16.083 1.00 0.00 C ATOM 258 O CYS A 44 6.608 3.935 16.631 1.00 0.00 O ATOM 259 CB CYS A 44 7.893 4.348 13.861 1.00 0.00 C ATOM 260 SG CYS A 44 9.718 4.471 13.868 1.00 0.00 S ATOM 0 H CYS A 44 5.541 3.393 13.771 1.00 0.00 H new ATOM 0 HA CYS A 44 8.183 2.303 14.279 1.00 0.00 H new ATOM 0 HB2 CYS A 44 7.524 4.359 12.836 1.00 0.00 H new ATOM 0 HB3 CYS A 44 7.460 5.212 14.365 1.00 0.00 H new ATOM 265 N LYS A 45 8.372 2.524 16.724 1.00 0.00 N ATOM 266 CA LYS A 45 8.479 2.576 18.172 1.00 0.00 C ATOM 267 C LYS A 45 9.714 1.787 18.616 1.00 0.00 C ATOM 268 O LYS A 45 9.593 0.769 19.294 1.00 0.00 O ATOM 269 CB LYS A 45 7.179 2.099 18.822 1.00 0.00 C ATOM 270 CG LYS A 45 7.070 2.601 20.263 1.00 0.00 C ATOM 271 CD LYS A 45 7.409 1.490 21.258 1.00 0.00 C ATOM 272 CE LYS A 45 6.142 0.937 21.914 1.00 0.00 C ATOM 273 NZ LYS A 45 6.480 -0.147 22.864 1.00 0.00 N ATOM 0 H LYS A 45 9.060 1.925 16.267 1.00 0.00 H new ATOM 0 HA LYS A 45 8.618 3.604 18.508 1.00 0.00 H new ATOM 0 HB2 LYS A 45 6.327 2.456 18.243 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.140 1.010 18.809 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.745 3.444 20.410 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.060 2.965 20.449 1.00 0.00 H new ATOM 0 HD2 LYS A 45 7.938 0.687 20.745 1.00 0.00 H new ATOM 0 HD3 LYS A 45 8.081 1.876 22.024 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.618 1.737 22.437 1.00 0.00 H new ATOM 0 HE3 LYS A 45 5.464 0.559 21.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 5.609 -0.511 23.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.960 -0.917 22.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.109 0.224 23.605 1.00 0.00 H new ATOM 287 N GLU A 46 10.872 2.290 18.215 1.00 0.00 N ATOM 288 CA GLU A 46 12.128 1.646 18.563 1.00 0.00 C ATOM 289 C GLU A 46 12.361 1.720 20.074 1.00 0.00 C ATOM 290 O GLU A 46 13.039 0.867 20.643 1.00 0.00 O ATOM 291 CB GLU A 46 13.295 2.270 17.797 1.00 0.00 C ATOM 292 CG GLU A 46 13.558 3.702 18.267 1.00 0.00 C ATOM 293 CD GLU A 46 12.702 4.702 17.487 1.00 0.00 C ATOM 294 OE1 GLU A 46 12.595 4.517 16.255 1.00 0.00 O ATOM 295 OE2 GLU A 46 12.173 5.627 18.140 1.00 0.00 O ATOM 0 H GLU A 46 10.967 3.136 17.653 1.00 0.00 H new ATOM 0 HA GLU A 46 12.068 0.596 18.275 1.00 0.00 H new ATOM 0 HB2 GLU A 46 14.192 1.667 17.939 1.00 0.00 H new ATOM 0 HB3 GLU A 46 13.076 2.269 16.729 1.00 0.00 H new ATOM 0 HG2 GLU A 46 13.340 3.785 19.332 1.00 0.00 H new ATOM 0 HG3 GLU A 46 14.613 3.943 18.138 1.00 0.00 H new ATOM 302 N GLU A 47 11.786 2.748 20.680 1.00 0.00 N ATOM 303 CA GLU A 47 11.923 2.945 22.113 1.00 0.00 C ATOM 304 C GLU A 47 11.246 1.803 22.872 1.00 0.00 C ATOM 305 O GLU A 47 11.175 1.825 24.100 1.00 0.00 O ATOM 306 CB GLU A 47 11.353 4.300 22.536 1.00 0.00 C ATOM 307 CG GLU A 47 12.428 5.166 23.196 1.00 0.00 C ATOM 308 CD GLU A 47 11.893 5.836 24.463 1.00 0.00 C ATOM 309 OE1 GLU A 47 11.527 5.082 25.391 1.00 0.00 O ATOM 310 OE2 GLU A 47 11.864 7.084 24.476 1.00 0.00 O ATOM 0 H GLU A 47 11.224 3.454 20.204 1.00 0.00 H new ATOM 0 HA GLU A 47 12.984 2.941 22.362 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.949 4.816 21.665 1.00 0.00 H new ATOM 0 HB3 GLU A 47 10.526 4.150 23.230 1.00 0.00 H new ATOM 0 HG2 GLU A 47 13.293 4.551 23.443 1.00 0.00 H new ATOM 0 HG3 GLU A 47 12.768 5.927 22.494 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 10.272 5.245 11.775 1.00 0.00 ZN