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 Set 1.1: A 33 SER OG : rot -90:sc= 0.405 USER MOD Set 1.2: A 41 LYS NZ :NH3+ -167:sc= 0.602 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00411) USER MOD Single : A 37 THR OG1 : rot 180:sc= 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 0.999 1.151 -1.896 1.00 0.00 C ATOM 4 O LYS A 27 -0.149 1.216 -2.331 1.00 0.00 O ATOM 5 CB LYS A 27 1.529 -1.237 -1.132 1.00 0.00 C ATOM 6 CG LYS A 27 0.270 -1.791 -1.801 1.00 0.00 C ATOM 7 CD LYS A 27 0.614 -2.525 -3.097 1.00 0.00 C ATOM 8 CE LYS A 27 -0.316 -3.721 -3.315 1.00 0.00 C ATOM 9 NZ LYS A 27 0.308 -4.703 -4.229 1.00 0.00 N ATOM 0 HA LYS A 27 2.296 0.550 -0.325 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.374 -1.318 -1.815 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.771 -1.835 -0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.239 -2.471 -1.118 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.422 -0.976 -2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.533 -1.839 -3.940 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.649 -2.866 -3.062 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.538 -4.195 -2.359 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -1.265 -3.381 -3.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.336 -5.508 -4.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 0.498 -4.251 -5.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 1.202 -5.041 -3.818 1.00 0.00 H new ATOM 23 N GLY A 28 2.023 1.843 -2.373 1.00 0.00 N ATOM 24 CA GLY A 28 1.851 2.763 -3.486 1.00 0.00 C ATOM 25 C GLY A 28 3.094 2.781 -4.378 1.00 0.00 C ATOM 26 O GLY A 28 3.827 1.796 -4.449 1.00 0.00 O ATOM 0 H GLY A 28 2.974 1.786 -2.010 1.00 0.00 H new ATOM 0 HA2 GLY A 28 0.981 2.470 -4.074 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.656 3.766 -3.107 1.00 0.00 H new ATOM 30 N PRO A 29 3.297 3.942 -5.055 1.00 0.00 N ATOM 31 CA PRO A 29 4.439 4.102 -5.941 1.00 0.00 C ATOM 32 C PRO A 29 5.729 4.301 -5.143 1.00 0.00 C ATOM 33 O PRO A 29 5.808 5.189 -4.296 1.00 0.00 O ATOM 34 CB PRO A 29 4.093 5.296 -6.817 1.00 0.00 C ATOM 35 CG PRO A 29 2.989 6.043 -6.087 1.00 0.00 C ATOM 36 CD PRO A 29 2.451 5.131 -4.997 1.00 0.00 C ATOM 0 HA PRO A 29 4.625 3.218 -6.550 1.00 0.00 H new ATOM 0 HB2 PRO A 29 4.963 5.935 -6.968 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.760 4.973 -7.803 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.374 6.967 -5.656 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.194 6.321 -6.779 1.00 0.00 H new ATOM 0 HD2 PRO A 29 2.506 5.608 -4.019 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.404 4.881 -5.171 1.00 0.00 H new ATOM 44 N VAL A 30 6.708 3.459 -5.442 1.00 0.00 N ATOM 45 CA VAL A 30 7.990 3.531 -4.762 1.00 0.00 C ATOM 46 C VAL A 30 8.950 4.394 -5.584 1.00 0.00 C ATOM 47 O VAL A 30 9.023 4.257 -6.804 1.00 0.00 O ATOM 48 CB VAL A 30 8.525 2.122 -4.504 1.00 0.00 C ATOM 49 CG1 VAL A 30 8.738 1.367 -5.818 1.00 0.00 C ATOM 50 CG2 VAL A 30 9.815 2.167 -3.681 1.00 0.00 C ATOM 0 H VAL A 30 6.639 2.724 -6.146 1.00 0.00 H new ATOM 0 HA VAL A 30 7.879 4.006 -3.787 1.00 0.00 H new ATOM 0 HB VAL A 30 7.777 1.581 -3.925 1.00 0.00 H new ATOM 0 HG11 VAL A 30 9.119 0.368 -5.606 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.790 1.289 -6.350 1.00 0.00 H new ATOM 0 HG13 VAL A 30 9.457 1.906 -6.435 1.00 0.00 H new ATOM 0 HG21 VAL A 30 10.174 1.152 -3.512 1.00 0.00 H new ATOM 0 HG22 VAL A 30 10.572 2.734 -4.222 1.00 0.00 H new ATOM 0 HG23 VAL A 30 9.618 2.647 -2.722 1.00 0.00 H new ATOM 60 N CYS A 31 9.661 5.264 -4.882 1.00 0.00 N ATOM 61 CA CYS A 31 10.613 6.149 -5.532 1.00 0.00 C ATOM 62 C CYS A 31 11.985 5.473 -5.515 1.00 0.00 C ATOM 63 O CYS A 31 12.572 5.275 -4.452 1.00 0.00 O ATOM 64 CB CYS A 31 10.649 7.527 -4.868 1.00 0.00 C ATOM 65 SG CYS A 31 11.730 8.653 -5.822 1.00 0.00 S ATOM 0 H CYS A 31 9.597 5.375 -3.870 1.00 0.00 H new ATOM 0 HA CYS A 31 10.306 6.323 -6.563 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.641 7.939 -4.811 1.00 0.00 H new ATOM 0 HB3 CYS A 31 11.015 7.438 -3.845 1.00 0.00 H new ATOM 70 N PHE A 32 12.459 5.137 -6.706 1.00 0.00 N ATOM 71 CA PHE A 32 13.752 4.488 -6.842 1.00 0.00 C ATOM 72 C PHE A 32 14.883 5.518 -6.865 1.00 0.00 C ATOM 73 O PHE A 32 16.017 5.191 -7.212 1.00 0.00 O ATOM 74 CB PHE A 32 13.736 3.734 -8.174 1.00 0.00 C ATOM 75 CG PHE A 32 14.337 2.329 -8.102 1.00 0.00 C ATOM 76 CD1 PHE A 32 13.621 1.311 -7.554 1.00 0.00 C ATOM 77 CD2 PHE A 32 15.587 2.098 -8.585 1.00 0.00 C ATOM 78 CE1 PHE A 32 14.179 0.007 -7.486 1.00 0.00 C ATOM 79 CE2 PHE A 32 16.144 0.795 -8.517 1.00 0.00 C ATOM 80 CZ PHE A 32 15.428 -0.223 -7.969 1.00 0.00 C ATOM 0 H PHE A 32 11.970 5.302 -7.586 1.00 0.00 H new ATOM 0 HA PHE A 32 13.924 3.819 -5.998 1.00 0.00 H new ATOM 0 HB2 PHE A 32 12.707 3.660 -8.525 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.285 4.315 -8.915 1.00 0.00 H new ATOM 0 HD1 PHE A 32 12.628 1.494 -7.171 1.00 0.00 H new ATOM 0 HD2 PHE A 32 16.156 2.906 -9.020 1.00 0.00 H new ATOM 0 HE1 PHE A 32 13.611 -0.802 -7.051 1.00 0.00 H new ATOM 0 HE2 PHE A 32 17.137 0.612 -8.901 1.00 0.00 H new ATOM 0 HZ PHE A 32 15.852 -1.215 -7.918 1.00 0.00 H new ATOM 90 N SER A 33 14.535 6.740 -6.492 1.00 0.00 N ATOM 91 CA SER A 33 15.507 7.820 -6.466 1.00 0.00 C ATOM 92 C SER A 33 15.850 8.179 -5.020 1.00 0.00 C ATOM 93 O SER A 33 17.021 8.336 -4.676 1.00 0.00 O ATOM 94 CB SER A 33 14.983 9.051 -7.209 1.00 0.00 C ATOM 95 OG SER A 33 15.912 9.521 -8.182 1.00 0.00 O ATOM 0 H SER A 33 13.593 7.007 -6.205 1.00 0.00 H new ATOM 0 HA SER A 33 16.410 7.480 -6.974 1.00 0.00 H new ATOM 0 HB2 SER A 33 14.040 8.806 -7.697 1.00 0.00 H new ATOM 0 HB3 SER A 33 14.775 9.846 -6.493 1.00 0.00 H new ATOM 0 HG SER A 33 16.512 10.178 -7.771 1.00 0.00 H new ATOM 101 N CYS A 34 14.809 8.299 -4.209 1.00 0.00 N ATOM 102 CA CYS A 34 14.986 8.638 -2.807 1.00 0.00 C ATOM 103 C CYS A 34 14.739 7.378 -1.975 1.00 0.00 C ATOM 104 O CYS A 34 15.383 7.174 -0.947 1.00 0.00 O ATOM 105 CB CYS A 34 14.073 9.790 -2.384 1.00 0.00 C ATOM 106 SG CYS A 34 12.332 9.387 -2.780 1.00 0.00 S ATOM 0 H CYS A 34 13.839 8.167 -4.496 1.00 0.00 H new ATOM 0 HA CYS A 34 16.004 8.989 -2.640 1.00 0.00 H new ATOM 0 HB2 CYS A 34 14.178 9.974 -1.315 1.00 0.00 H new ATOM 0 HB3 CYS A 34 14.368 10.706 -2.896 1.00 0.00 H new ATOM 111 N GLY A 35 13.805 6.567 -2.450 1.00 0.00 N ATOM 112 CA GLY A 35 13.465 5.332 -1.762 1.00 0.00 C ATOM 113 C GLY A 35 12.257 5.531 -0.844 1.00 0.00 C ATOM 114 O GLY A 35 12.101 4.818 0.145 1.00 0.00 O ATOM 0 H GLY A 35 13.273 6.741 -3.303 1.00 0.00 H new ATOM 0 HA2 GLY A 35 13.247 4.553 -2.492 1.00 0.00 H new ATOM 0 HA3 GLY A 35 14.319 4.990 -1.177 1.00 0.00 H new ATOM 118 N LYS A 36 11.434 6.504 -1.206 1.00 0.00 N ATOM 119 CA LYS A 36 10.244 6.805 -0.428 1.00 0.00 C ATOM 120 C LYS A 36 9.015 6.242 -1.143 1.00 0.00 C ATOM 121 O LYS A 36 9.142 5.577 -2.172 1.00 0.00 O ATOM 122 CB LYS A 36 10.156 8.306 -0.144 1.00 0.00 C ATOM 123 CG LYS A 36 10.209 8.584 1.360 1.00 0.00 C ATOM 124 CD LYS A 36 8.805 8.800 1.929 1.00 0.00 C ATOM 125 CE LYS A 36 8.829 9.805 3.082 1.00 0.00 C ATOM 126 NZ LYS A 36 9.523 9.230 4.257 1.00 0.00 N ATOM 0 H LYS A 36 11.567 7.094 -2.027 1.00 0.00 H new ATOM 0 HA LYS A 36 10.295 6.321 0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.977 8.823 -0.642 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.230 8.704 -0.559 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.687 7.748 1.871 1.00 0.00 H new ATOM 0 HG3 LYS A 36 10.821 9.466 1.549 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.141 9.159 1.142 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.400 7.850 2.278 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.333 10.718 2.766 1.00 0.00 H new ATOM 0 HE3 LYS A 36 7.810 10.081 3.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.501 9.912 5.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.046 8.353 4.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.511 9.021 4.009 1.00 0.00 H new ATOM 140 N THR A 37 7.854 6.526 -0.572 1.00 0.00 N ATOM 141 CA THR A 37 6.604 6.056 -1.143 1.00 0.00 C ATOM 142 C THR A 37 5.667 7.233 -1.418 1.00 0.00 C ATOM 143 O THR A 37 5.662 8.214 -0.676 1.00 0.00 O ATOM 144 CB THR A 37 6.010 5.017 -0.189 1.00 0.00 C ATOM 145 OG1 THR A 37 5.446 5.795 0.864 1.00 0.00 O ATOM 146 CG2 THR A 37 7.084 4.176 0.502 1.00 0.00 C ATOM 0 H THR A 37 7.753 7.076 0.281 1.00 0.00 H new ATOM 0 HA THR A 37 6.766 5.578 -2.109 1.00 0.00 H new ATOM 0 HB THR A 37 5.335 4.362 -0.740 1.00 0.00 H new ATOM 0 HG1 THR A 37 5.037 5.200 1.527 1.00 0.00 H new ATOM 0 HG21 THR A 37 6.609 3.455 1.167 1.00 0.00 H new ATOM 0 HG22 THR A 37 7.670 3.646 -0.249 1.00 0.00 H new ATOM 0 HG23 THR A 37 7.739 4.827 1.081 1.00 0.00 H new ATOM 154 N GLY A 38 4.896 7.098 -2.487 1.00 0.00 N ATOM 155 CA GLY A 38 3.957 8.138 -2.870 1.00 0.00 C ATOM 156 C GLY A 38 4.321 8.731 -4.233 1.00 0.00 C ATOM 157 O GLY A 38 3.734 9.725 -4.658 1.00 0.00 O ATOM 0 H GLY A 38 4.903 6.283 -3.100 1.00 0.00 H new ATOM 0 HA2 GLY A 38 2.948 7.727 -2.906 1.00 0.00 H new ATOM 0 HA3 GLY A 38 3.953 8.925 -2.116 1.00 0.00 H new ATOM 161 N HIS A 39 5.287 8.095 -4.880 1.00 0.00 N ATOM 162 CA HIS A 39 5.736 8.548 -6.186 1.00 0.00 C ATOM 163 C HIS A 39 6.789 7.580 -6.730 1.00 0.00 C ATOM 164 O HIS A 39 7.470 6.902 -5.962 1.00 0.00 O ATOM 165 CB HIS A 39 6.237 9.992 -6.118 1.00 0.00 C ATOM 166 CG HIS A 39 7.502 10.166 -5.312 1.00 0.00 C ATOM 167 ND1 HIS A 39 7.577 9.869 -3.962 1.00 0.00 N ATOM 168 CD2 HIS A 39 8.739 10.608 -5.679 1.00 0.00 C ATOM 169 CE1 HIS A 39 8.809 10.125 -3.546 1.00 0.00 C ATOM 170 NE2 HIS A 39 9.527 10.584 -4.611 1.00 0.00 N ATOM 0 H HIS A 39 5.771 7.270 -4.525 1.00 0.00 H new ATOM 0 HA HIS A 39 4.898 8.548 -6.883 1.00 0.00 H new ATOM 0 HB2 HIS A 39 6.412 10.353 -7.131 1.00 0.00 H new ATOM 0 HB3 HIS A 39 5.455 10.617 -5.687 1.00 0.00 H new ATOM 0 HD1 HIS A 39 6.814 9.514 -3.386 1.00 0.00 H new ATOM 0 HD2 HIS A 39 9.028 10.924 -6.670 1.00 0.00 H new ATOM 0 HE1 HIS A 39 9.179 9.993 -2.540 1.00 0.00 H new ATOM 178 N ILE A 40 6.888 7.545 -8.051 1.00 0.00 N ATOM 179 CA ILE A 40 7.846 6.672 -8.706 1.00 0.00 C ATOM 180 C ILE A 40 9.094 7.476 -9.074 1.00 0.00 C ATOM 181 O ILE A 40 9.050 8.704 -9.140 1.00 0.00 O ATOM 182 CB ILE A 40 7.198 5.964 -9.898 1.00 0.00 C ATOM 183 CG1 ILE A 40 6.005 5.117 -9.450 1.00 0.00 C ATOM 184 CG2 ILE A 40 8.228 5.141 -10.674 1.00 0.00 C ATOM 185 CD1 ILE A 40 4.683 5.766 -9.864 1.00 0.00 C ATOM 0 H ILE A 40 6.320 8.107 -8.685 1.00 0.00 H new ATOM 0 HA ILE A 40 8.165 5.880 -8.028 1.00 0.00 H new ATOM 0 HB ILE A 40 6.815 6.723 -10.580 1.00 0.00 H new ATOM 0 HG12 ILE A 40 6.077 4.121 -9.887 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.029 4.993 -8.367 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.741 4.649 -11.516 1.00 0.00 H new ATOM 0 HG22 ILE A 40 9.015 5.798 -11.044 1.00 0.00 H new ATOM 0 HG23 ILE A 40 8.663 4.389 -10.016 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.852 5.143 -9.533 1.00 0.00 H new ATOM 0 HD12 ILE A 40 4.602 6.752 -9.406 1.00 0.00 H new ATOM 0 HD13 ILE A 40 4.651 5.867 -10.949 1.00 0.00 H new ATOM 197 N LYS A 41 10.180 6.751 -9.303 1.00 0.00 N ATOM 198 CA LYS A 41 11.439 7.382 -9.663 1.00 0.00 C ATOM 199 C LYS A 41 11.200 8.376 -10.801 1.00 0.00 C ATOM 200 O LYS A 41 11.564 9.546 -10.695 1.00 0.00 O ATOM 201 CB LYS A 41 12.497 6.324 -9.982 1.00 0.00 C ATOM 202 CG LYS A 41 13.531 6.863 -10.971 1.00 0.00 C ATOM 203 CD LYS A 41 14.358 7.987 -10.343 1.00 0.00 C ATOM 204 CE LYS A 41 15.448 8.468 -11.301 1.00 0.00 C ATOM 205 NZ LYS A 41 16.786 8.285 -10.696 1.00 0.00 N ATOM 0 H LYS A 41 10.214 5.733 -9.246 1.00 0.00 H new ATOM 0 HA LYS A 41 11.834 7.950 -8.821 1.00 0.00 H new ATOM 0 HB2 LYS A 41 12.995 6.014 -9.063 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.017 5.439 -10.399 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.191 6.056 -11.289 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.027 7.233 -11.864 1.00 0.00 H new ATOM 0 HD2 LYS A 41 13.706 8.820 -10.081 1.00 0.00 H new ATOM 0 HD3 LYS A 41 14.813 7.635 -9.417 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.387 7.915 -12.238 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.291 9.520 -11.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 17.493 8.809 -11.251 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 16.777 8.643 -9.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.030 7.274 -10.692 1.00 0.00 H new ATOM 219 N ARG A 42 10.590 7.873 -11.864 1.00 0.00 N ATOM 220 CA ARG A 42 10.298 8.703 -13.021 1.00 0.00 C ATOM 221 C ARG A 42 9.422 9.890 -12.616 1.00 0.00 C ATOM 222 O ARG A 42 9.497 10.957 -13.224 1.00 0.00 O ATOM 223 CB ARG A 42 9.583 7.898 -14.108 1.00 0.00 C ATOM 224 CG ARG A 42 9.665 8.610 -15.460 1.00 0.00 C ATOM 225 CD ARG A 42 10.959 8.248 -16.193 1.00 0.00 C ATOM 226 NE ARG A 42 10.665 7.919 -17.606 1.00 0.00 N ATOM 227 CZ ARG A 42 10.044 6.800 -18.003 1.00 0.00 C ATOM 228 NH1 ARG A 42 9.647 5.897 -17.097 1.00 0.00 N ATOM 229 NH2 ARG A 42 9.819 6.585 -19.307 1.00 0.00 N ATOM 0 H ARG A 42 10.290 6.902 -11.949 1.00 0.00 H new ATOM 0 HA ARG A 42 11.246 9.066 -13.417 1.00 0.00 H new ATOM 0 HB2 ARG A 42 10.031 6.908 -14.187 1.00 0.00 H new ATOM 0 HB3 ARG A 42 8.539 7.754 -13.831 1.00 0.00 H new ATOM 0 HG2 ARG A 42 8.807 8.335 -16.073 1.00 0.00 H new ATOM 0 HG3 ARG A 42 9.617 9.689 -15.311 1.00 0.00 H new ATOM 0 HD2 ARG A 42 11.660 9.081 -16.143 1.00 0.00 H new ATOM 0 HD3 ARG A 42 11.438 7.399 -15.705 1.00 0.00 H new ATOM 0 HE ARG A 42 10.953 8.586 -18.322 1.00 0.00 H new ATOM 0 HH11 ARG A 42 9.817 6.061 -16.105 1.00 0.00 H new ATOM 0 HH12 ARG A 42 9.174 5.045 -17.399 1.00 0.00 H new ATOM 0 HH21 ARG A 42 10.121 7.273 -19.997 1.00 0.00 H new ATOM 0 HH22 ARG A 42 9.346 5.733 -19.609 1.00 0.00 H new ATOM 243 N ASP A 43 8.613 9.665 -11.591 1.00 0.00 N ATOM 244 CA ASP A 43 7.725 10.703 -11.097 1.00 0.00 C ATOM 245 C ASP A 43 8.522 11.683 -10.235 1.00 0.00 C ATOM 246 O ASP A 43 8.143 12.845 -10.098 1.00 0.00 O ATOM 247 CB ASP A 43 6.611 10.109 -10.233 1.00 0.00 C ATOM 248 CG ASP A 43 5.883 8.913 -10.848 1.00 0.00 C ATOM 249 OD1 ASP A 43 6.215 8.581 -12.006 1.00 0.00 O ATOM 250 OD2 ASP A 43 5.009 8.358 -10.145 1.00 0.00 O ATOM 0 H ASP A 43 8.554 8.779 -11.089 1.00 0.00 H new ATOM 0 HA ASP A 43 7.284 11.207 -11.957 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.037 9.803 -9.277 1.00 0.00 H new ATOM 0 HB3 ASP A 43 5.881 10.890 -10.021 1.00 0.00 H new ATOM 255 N CYS A 44 9.612 11.178 -9.675 1.00 0.00 N ATOM 256 CA CYS A 44 10.466 11.995 -8.829 1.00 0.00 C ATOM 257 C CYS A 44 11.361 12.847 -9.731 1.00 0.00 C ATOM 258 O CYS A 44 12.055 12.319 -10.599 1.00 0.00 O ATOM 259 CB CYS A 44 11.282 11.140 -7.857 1.00 0.00 C ATOM 260 SG CYS A 44 11.746 12.133 -6.391 1.00 0.00 S ATOM 0 H CYS A 44 9.923 10.214 -9.791 1.00 0.00 H new ATOM 0 HA CYS A 44 9.852 12.648 -8.208 1.00 0.00 H new ATOM 0 HB2 CYS A 44 10.702 10.270 -7.549 1.00 0.00 H new ATOM 0 HB3 CYS A 44 12.178 10.766 -8.352 1.00 0.00 H new ATOM 265 N LYS A 45 11.316 14.149 -9.494 1.00 0.00 N ATOM 266 CA LYS A 45 12.116 15.079 -10.274 1.00 0.00 C ATOM 267 C LYS A 45 12.062 14.678 -11.750 1.00 0.00 C ATOM 268 O LYS A 45 13.083 14.325 -12.337 1.00 0.00 O ATOM 269 CB LYS A 45 13.536 15.168 -9.711 1.00 0.00 C ATOM 270 CG LYS A 45 14.200 13.790 -9.680 1.00 0.00 C ATOM 271 CD LYS A 45 15.649 13.890 -9.199 1.00 0.00 C ATOM 272 CE LYS A 45 15.970 12.785 -8.191 1.00 0.00 C ATOM 273 NZ LYS A 45 15.751 13.266 -6.808 1.00 0.00 N ATOM 0 H LYS A 45 10.739 14.583 -8.774 1.00 0.00 H new ATOM 0 HA LYS A 45 11.707 16.087 -10.202 1.00 0.00 H new ATOM 0 HB2 LYS A 45 14.131 15.849 -10.320 1.00 0.00 H new ATOM 0 HB3 LYS A 45 13.507 15.584 -8.704 1.00 0.00 H new ATOM 0 HG2 LYS A 45 13.639 13.127 -9.021 1.00 0.00 H new ATOM 0 HG3 LYS A 45 14.173 13.347 -10.676 1.00 0.00 H new ATOM 0 HD2 LYS A 45 16.325 13.817 -10.051 1.00 0.00 H new ATOM 0 HD3 LYS A 45 15.817 14.865 -8.741 1.00 0.00 H new ATOM 0 HE2 LYS A 45 15.342 11.915 -8.384 1.00 0.00 H new ATOM 0 HE3 LYS A 45 17.005 12.464 -8.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 15.973 12.504 -6.136 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 16.368 14.082 -6.622 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 14.757 13.550 -6.693 1.00 0.00 H new ATOM 287 N GLU A 46 10.861 14.746 -12.305 1.00 0.00 N ATOM 288 CA GLU A 46 10.661 14.394 -13.701 1.00 0.00 C ATOM 289 C GLU A 46 11.150 15.525 -14.608 1.00 0.00 C ATOM 290 O GLU A 46 11.623 15.276 -15.716 1.00 0.00 O ATOM 291 CB GLU A 46 9.193 14.064 -13.978 1.00 0.00 C ATOM 292 CG GLU A 46 8.283 15.220 -13.561 1.00 0.00 C ATOM 293 CD GLU A 46 7.026 15.270 -14.432 1.00 0.00 C ATOM 294 OE1 GLU A 46 6.054 14.576 -14.066 1.00 0.00 O ATOM 295 OE2 GLU A 46 7.066 16.002 -15.445 1.00 0.00 O ATOM 0 H GLU A 46 10.017 15.039 -11.814 1.00 0.00 H new ATOM 0 HA GLU A 46 11.247 13.501 -13.919 1.00 0.00 H new ATOM 0 HB2 GLU A 46 9.058 13.855 -15.039 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.911 13.161 -13.436 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.000 15.106 -12.515 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.825 16.162 -13.644 1.00 0.00 H new ATOM 302 N GLU A 47 11.018 16.743 -14.105 1.00 0.00 N ATOM 303 CA GLU A 47 11.440 17.913 -14.856 1.00 0.00 C ATOM 304 C GLU A 47 12.652 18.566 -14.187 1.00 0.00 C ATOM 305 O GLU A 47 12.944 19.736 -14.428 1.00 0.00 O ATOM 306 CB GLU A 47 10.292 18.913 -15.007 1.00 0.00 C ATOM 307 CG GLU A 47 9.896 19.500 -13.650 1.00 0.00 C ATOM 308 CD GLU A 47 9.268 20.886 -13.816 1.00 0.00 C ATOM 309 OE1 GLU A 47 8.123 20.934 -14.316 1.00 0.00 O ATOM 310 OE2 GLU A 47 9.948 21.865 -13.439 1.00 0.00 O ATOM 0 H GLU A 47 10.625 16.945 -13.186 1.00 0.00 H new ATOM 0 HA GLU A 47 11.731 17.592 -15.856 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.590 19.716 -15.682 1.00 0.00 H new ATOM 0 HB3 GLU A 47 9.432 18.419 -15.459 1.00 0.00 H new ATOM 0 HG2 GLU A 47 9.191 18.834 -13.153 1.00 0.00 H new ATOM 0 HG3 GLU A 47 10.775 19.569 -13.009 1.00 0.00 H new TER 317 GLU A 47 HETATM 318 ZN ZN A 144 11.607 10.676 -4.616 1.00 0.00 ZN