USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 146 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 Single : A 1 GLY N :NH3+ 180:sc= -0.0303 (180deg=-0.0303) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0614 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0615 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.643 -0.860 11.163 1.00 31.13 N ATOM 2 CA GLY A 1 2.495 -0.425 9.766 1.00 51.31 C ATOM 3 C GLY A 1 3.818 -0.334 9.008 1.00 13.11 C ATOM 4 O GLY A 1 3.807 0.168 7.880 1.00 64.41 O ATOM 0 H1 GLY A 1 1.707 -0.899 11.615 1.00 31.13 H new ATOM 0 H2 GLY A 1 3.080 -1.804 11.188 1.00 31.13 H new ATOM 0 H3 GLY A 1 3.247 -0.185 11.675 1.00 31.13 H new ATOM 0 HA2 GLY A 1 1.836 -1.120 9.246 1.00 51.31 H new ATOM 0 HA3 GLY A 1 2.008 0.550 9.748 1.00 51.31 H new ATOM 8 N SER A 2 4.950 -0.752 9.583 1.00 24.31 N ATOM 9 CA SER A 2 6.262 -0.706 8.954 1.00 53.34 C ATOM 10 C SER A 2 6.401 -1.815 7.899 1.00 12.52 C ATOM 11 O SER A 2 5.475 -2.605 7.682 1.00 22.52 O ATOM 12 CB SER A 2 7.299 -0.825 10.084 1.00 0.23 C ATOM 13 OG SER A 2 8.628 -0.738 9.614 1.00 31.20 O ATOM 0 H SER A 2 4.973 -1.142 10.525 1.00 24.31 H new ATOM 0 HA SER A 2 6.416 0.228 8.414 1.00 53.34 H new ATOM 0 HB2 SER A 2 7.124 -0.037 10.817 1.00 0.23 H new ATOM 0 HB3 SER A 2 7.161 -1.776 10.599 1.00 0.23 H new ATOM 0 HG SER A 2 9.248 -0.817 10.369 1.00 31.20 H new ATOM 19 N GLY A 3 7.552 -1.861 7.223 1.00 14.13 N ATOM 20 CA GLY A 3 7.887 -2.848 6.205 1.00 62.01 C ATOM 21 C GLY A 3 6.875 -2.887 5.073 1.00 23.21 C ATOM 22 O GLY A 3 6.457 -3.968 4.657 1.00 14.44 O ATOM 0 H GLY A 3 8.300 -1.185 7.379 1.00 14.13 H new ATOM 0 HA2 GLY A 3 8.873 -2.624 5.798 1.00 62.01 H new ATOM 0 HA3 GLY A 3 7.949 -3.834 6.666 1.00 62.01 H new ATOM 26 N CYS A 4 6.371 -1.725 4.655 1.00 73.04 N ATOM 27 CA CYS A 4 5.418 -1.703 3.564 1.00 33.13 C ATOM 28 C CYS A 4 6.153 -2.052 2.282 1.00 44.22 C ATOM 29 O CYS A 4 7.364 -1.862 2.156 1.00 73.35 O ATOM 30 CB CYS A 4 4.731 -0.349 3.490 1.00 35.23 C ATOM 31 SG CYS A 4 3.141 -0.313 2.662 1.00 41.31 S ATOM 0 H CYS A 4 6.604 -0.813 5.048 1.00 73.04 H new ATOM 0 HA CYS A 4 4.631 -2.440 3.724 1.00 33.13 H new ATOM 0 HB2 CYS A 4 4.597 0.023 4.506 1.00 35.23 H new ATOM 0 HB3 CYS A 4 5.398 0.347 2.981 1.00 35.23 H new ATOM 36 N ASP A 5 5.393 -2.527 1.308 1.00 74.21 N ATOM 37 CA ASP A 5 5.922 -2.936 0.028 1.00 24.13 C ATOM 38 C ASP A 5 4.935 -2.601 -1.072 1.00 31.10 C ATOM 39 O ASP A 5 3.795 -2.192 -0.803 1.00 63.44 O ATOM 40 CB ASP A 5 6.111 -4.456 0.066 1.00 2.24 C ATOM 41 CG ASP A 5 7.099 -4.890 -0.995 1.00 51.35 C ATOM 42 OD1 ASP A 5 8.308 -4.793 -0.699 1.00 43.34 O ATOM 43 OD2 ASP A 5 6.665 -5.229 -2.114 1.00 54.14 O ATOM 0 H ASP A 5 4.382 -2.638 1.390 1.00 74.21 H new ATOM 0 HA ASP A 5 6.863 -2.422 -0.167 1.00 24.13 H new ATOM 0 HB2 ASP A 5 6.467 -4.760 1.050 1.00 2.24 H new ATOM 0 HB3 ASP A 5 5.154 -4.952 -0.094 1.00 2.24 H new ATOM 48 N ASP A 6 5.401 -2.767 -2.299 1.00 34.41 N ATOM 49 CA ASP A 6 4.660 -2.563 -3.526 1.00 65.11 C ATOM 50 C ASP A 6 3.579 -3.634 -3.606 1.00 52.34 C ATOM 51 O ASP A 6 2.495 -3.359 -4.124 1.00 74.44 O ATOM 52 CB ASP A 6 5.590 -2.655 -4.732 1.00 62.35 C ATOM 53 CG ASP A 6 4.797 -2.524 -6.029 1.00 13.11 C ATOM 54 OD1 ASP A 6 3.989 -1.581 -6.194 1.00 63.31 O ATOM 55 OD2 ASP A 6 4.963 -3.382 -6.919 1.00 22.12 O ATOM 0 H ASP A 6 6.361 -3.065 -2.471 1.00 34.41 H new ATOM 0 HA ASP A 6 4.208 -1.571 -3.531 1.00 65.11 H new ATOM 0 HB2 ASP A 6 6.343 -1.869 -4.678 1.00 62.35 H new ATOM 0 HB3 ASP A 6 6.121 -3.607 -4.718 1.00 62.35 H new ATOM 60 N LYS A 7 3.802 -4.830 -3.029 1.00 54.31 N ATOM 61 CA LYS A 7 2.778 -5.881 -3.062 1.00 32.50 C ATOM 62 C LYS A 7 1.501 -5.370 -2.403 1.00 23.33 C ATOM 63 O LYS A 7 0.402 -5.742 -2.800 1.00 1.14 O ATOM 64 CB LYS A 7 3.240 -7.220 -2.448 1.00 10.55 C ATOM 65 CG LYS A 7 3.630 -7.216 -0.953 1.00 34.12 C ATOM 66 CD LYS A 7 3.159 -8.462 -0.179 1.00 11.54 C ATOM 67 CE LYS A 7 3.690 -9.766 -0.786 1.00 1.31 C ATOM 68 NZ LYS A 7 3.371 -10.954 0.032 1.00 25.22 N ATOM 0 H LYS A 7 4.663 -5.085 -2.546 1.00 54.31 H new ATOM 0 HA LYS A 7 2.582 -6.107 -4.110 1.00 32.50 H new ATOM 0 HB2 LYS A 7 2.441 -7.948 -2.586 1.00 10.55 H new ATOM 0 HB3 LYS A 7 4.097 -7.575 -3.020 1.00 10.55 H new ATOM 0 HG2 LYS A 7 4.714 -7.138 -0.871 1.00 34.12 H new ATOM 0 HG3 LYS A 7 3.210 -6.328 -0.481 1.00 34.12 H new ATOM 0 HD2 LYS A 7 3.487 -8.387 0.858 1.00 11.54 H new ATOM 0 HD3 LYS A 7 2.069 -8.488 -0.167 1.00 11.54 H new ATOM 0 HE2 LYS A 7 3.269 -9.894 -1.783 1.00 1.31 H new ATOM 0 HE3 LYS A 7 4.771 -9.692 -0.904 1.00 1.31 H new ATOM 0 HZ1 LYS A 7 3.754 -11.805 -0.427 1.00 25.22 H new ATOM 0 HZ2 LYS A 7 3.795 -10.849 0.976 1.00 25.22 H new ATOM 0 HZ3 LYS A 7 2.339 -11.045 0.124 1.00 25.22 H new ATOM 82 N CYS A 8 1.638 -4.466 -1.430 1.00 63.23 N ATOM 83 CA CYS A 8 0.551 -3.863 -0.696 1.00 25.31 C ATOM 84 C CYS A 8 -0.112 -2.692 -1.443 1.00 11.31 C ATOM 85 O CYS A 8 -0.930 -1.988 -0.842 1.00 33.13 O ATOM 86 CB CYS A 8 1.158 -3.433 0.636 1.00 45.23 C ATOM 87 SG CYS A 8 0.007 -2.759 1.835 1.00 44.04 S ATOM 0 H CYS A 8 2.552 -4.128 -1.129 1.00 63.23 H new ATOM 0 HA CYS A 8 -0.266 -4.572 -0.559 1.00 25.31 H new ATOM 0 HB2 CYS A 8 1.656 -4.294 1.082 1.00 45.23 H new ATOM 0 HB3 CYS A 8 1.928 -2.687 0.439 1.00 45.23 H new ATOM 92 N GLY A 9 0.226 -2.418 -2.709 1.00 1.22 N ATOM 93 CA GLY A 9 -0.372 -1.325 -3.461 1.00 62.22 C ATOM 94 C GLY A 9 0.072 -0.054 -2.773 1.00 4.35 C ATOM 95 O GLY A 9 -0.720 0.742 -2.246 1.00 14.13 O ATOM 0 H GLY A 9 0.920 -2.950 -3.233 1.00 1.22 H new ATOM 0 HA2 GLY A 9 -0.044 -1.341 -4.500 1.00 62.22 H new ATOM 0 HA3 GLY A 9 -1.459 -1.405 -3.469 1.00 62.22 H new ATOM 99 N CYS A 10 1.385 0.027 -2.588 1.00 30.13 N ATOM 100 CA CYS A 10 2.013 1.151 -1.933 1.00 65.04 C ATOM 101 C CYS A 10 3.404 1.416 -2.477 1.00 32.02 C ATOM 102 O CYS A 10 4.227 0.509 -2.483 1.00 12.40 O ATOM 103 CB CYS A 10 2.173 0.843 -0.442 1.00 22.35 C ATOM 104 SG CYS A 10 0.703 0.229 0.444 1.00 42.23 S ATOM 0 H CYS A 10 2.040 -0.693 -2.893 1.00 30.13 H new ATOM 0 HA CYS A 10 1.379 2.020 -2.108 1.00 65.04 H new ATOM 0 HB2 CYS A 10 2.966 0.104 -0.333 1.00 22.35 H new ATOM 0 HB3 CYS A 10 2.513 1.751 0.056 1.00 22.35 H new ATOM 109 N ALA A 11 3.661 2.674 -2.824 1.00 74.02 N ATOM 110 CA ALA A 11 4.964 3.077 -3.328 1.00 45.01 C ATOM 111 C ALA A 11 5.989 2.937 -2.199 1.00 10.43 C ATOM 112 O ALA A 11 5.619 2.698 -1.042 1.00 62.31 O ATOM 113 CB ALA A 11 4.917 4.505 -3.878 1.00 3.23 C ATOM 0 H ALA A 11 2.980 3.431 -2.764 1.00 74.02 H new ATOM 0 HA ALA A 11 5.258 2.432 -4.156 1.00 45.01 H new ATOM 0 HB1 ALA A 11 5.903 4.785 -4.249 1.00 3.23 H new ATOM 0 HB2 ALA A 11 4.194 4.558 -4.692 1.00 3.23 H new ATOM 0 HB3 ALA A 11 4.620 5.191 -3.085 1.00 3.23 H new ATOM 119 N VAL A 12 7.265 3.112 -2.509 1.00 72.52 N ATOM 120 CA VAL A 12 8.366 3.013 -1.564 1.00 14.41 C ATOM 121 C VAL A 12 8.960 4.426 -1.482 1.00 23.12 C ATOM 122 O VAL A 12 9.605 4.825 -2.450 1.00 60.25 O ATOM 123 CB VAL A 12 9.339 1.919 -2.069 1.00 11.22 C ATOM 124 CG1 VAL A 12 10.651 1.826 -1.283 1.00 61.04 C ATOM 125 CG2 VAL A 12 8.659 0.536 -2.016 1.00 72.14 C ATOM 0 H VAL A 12 7.572 3.334 -3.456 1.00 72.52 H new ATOM 0 HA VAL A 12 8.084 2.705 -0.557 1.00 14.41 H new ATOM 0 HB VAL A 12 9.588 2.212 -3.089 1.00 11.22 H new ATOM 0 HG11 VAL A 12 11.272 1.035 -1.704 1.00 61.04 H new ATOM 0 HG12 VAL A 12 11.181 2.776 -1.346 1.00 61.04 H new ATOM 0 HG13 VAL A 12 10.434 1.600 -0.239 1.00 61.04 H new ATOM 0 HG21 VAL A 12 9.353 -0.225 -2.373 1.00 72.14 H new ATOM 0 HG22 VAL A 12 8.372 0.311 -0.989 1.00 72.14 H new ATOM 0 HG23 VAL A 12 7.771 0.543 -2.648 1.00 72.14 H new ATOM 135 N PRO A 13 8.730 5.219 -0.416 1.00 42.33 N ATOM 136 CA PRO A 13 7.929 4.930 0.766 1.00 64.14 C ATOM 137 C PRO A 13 6.433 5.104 0.463 1.00 43.42 C ATOM 138 O PRO A 13 6.038 5.790 -0.485 1.00 61.31 O ATOM 139 CB PRO A 13 8.416 5.930 1.817 1.00 64.50 C ATOM 140 CG PRO A 13 8.802 7.161 1.004 1.00 41.23 C ATOM 141 CD PRO A 13 9.238 6.578 -0.338 1.00 41.11 C ATOM 0 HA PRO A 13 8.042 3.902 1.109 1.00 64.14 H new ATOM 0 HB2 PRO A 13 7.635 6.159 2.542 1.00 64.50 H new ATOM 0 HB3 PRO A 13 9.266 5.539 2.377 1.00 64.50 H new ATOM 0 HG2 PRO A 13 7.962 7.847 0.890 1.00 41.23 H new ATOM 0 HG3 PRO A 13 9.608 7.720 1.480 1.00 41.23 H new ATOM 0 HD2 PRO A 13 8.850 7.179 -1.160 1.00 41.11 H new ATOM 0 HD3 PRO A 13 10.325 6.585 -0.423 1.00 41.11 H new ATOM 149 N CYS A 14 5.568 4.515 1.292 1.00 22.02 N ATOM 150 CA CYS A 14 4.127 4.598 1.076 1.00 41.31 C ATOM 151 C CYS A 14 3.590 6.022 1.303 1.00 42.24 C ATOM 152 O CYS A 14 3.785 6.536 2.404 1.00 4.35 O ATOM 153 CB CYS A 14 3.411 3.608 2.001 1.00 65.34 C ATOM 154 SG CYS A 14 1.597 3.596 1.847 1.00 53.51 S ATOM 0 H CYS A 14 5.842 3.978 2.115 1.00 22.02 H new ATOM 0 HA CYS A 14 3.929 4.340 0.036 1.00 41.31 H new ATOM 0 HB2 CYS A 14 3.786 2.605 1.797 1.00 65.34 H new ATOM 0 HB3 CYS A 14 3.673 3.842 3.033 1.00 65.34 H new ATOM 159 N PRO A 15 2.813 6.595 0.355 1.00 54.21 N ATOM 160 CA PRO A 15 2.253 7.947 0.471 1.00 23.13 C ATOM 161 C PRO A 15 1.172 8.048 1.543 1.00 54.25 C ATOM 162 O PRO A 15 0.973 9.109 2.131 1.00 50.52 O ATOM 163 CB PRO A 15 1.678 8.284 -0.912 1.00 34.13 C ATOM 164 CG PRO A 15 1.371 6.919 -1.509 1.00 22.21 C ATOM 165 CD PRO A 15 2.516 6.066 -0.971 1.00 15.13 C ATOM 0 HA PRO A 15 3.028 8.649 0.777 1.00 23.13 H new ATOM 0 HB2 PRO A 15 0.782 8.900 -0.835 1.00 34.13 H new ATOM 0 HB3 PRO A 15 2.393 8.837 -1.521 1.00 34.13 H new ATOM 0 HG2 PRO A 15 0.399 6.544 -1.189 1.00 22.21 H new ATOM 0 HG3 PRO A 15 1.360 6.945 -2.599 1.00 22.21 H new ATOM 0 HD2 PRO A 15 2.230 5.015 -0.918 1.00 15.13 H new ATOM 0 HD3 PRO A 15 3.389 6.127 -1.621 1.00 15.13 H new ATOM 173 N GLY A 16 0.469 6.947 1.800 1.00 30.33 N ATOM 174 CA GLY A 16 -0.597 6.868 2.780 1.00 44.12 C ATOM 175 C GLY A 16 -1.940 7.126 2.132 1.00 42.42 C ATOM 176 O GLY A 16 -2.725 6.188 2.007 1.00 53.15 O ATOM 0 H GLY A 16 0.634 6.065 1.316 1.00 30.33 H new ATOM 0 HA2 GLY A 16 -0.596 5.883 3.247 1.00 44.12 H new ATOM 0 HA3 GLY A 16 -0.424 7.596 3.572 1.00 44.12 H new ATOM 180 N GLY A 17 -2.171 8.353 1.678 1.00 64.43 N ATOM 181 CA GLY A 17 -3.404 8.772 1.040 1.00 54.35 C ATOM 182 C GLY A 17 -3.482 8.339 -0.411 1.00 52.04 C ATOM 183 O GLY A 17 -2.978 7.275 -0.794 1.00 44.44 O ATOM 0 H GLY A 17 -1.482 9.102 1.748 1.00 64.43 H new ATOM 0 HA2 GLY A 17 -4.251 8.357 1.586 1.00 54.35 H new ATOM 0 HA3 GLY A 17 -3.489 9.857 1.097 1.00 54.35 H new ATOM 187 N THR A 18 -4.172 9.182 -1.174 1.00 63.55 N ATOM 188 CA THR A 18 -4.468 9.118 -2.590 1.00 20.21 C ATOM 189 C THR A 18 -3.376 8.385 -3.367 1.00 3.12 C ATOM 190 O THR A 18 -2.316 8.941 -3.648 1.00 22.05 O ATOM 191 CB THR A 18 -4.718 10.558 -3.053 1.00 3.51 C ATOM 192 OG1 THR A 18 -5.756 11.085 -2.242 1.00 64.01 O ATOM 193 CG2 THR A 18 -5.133 10.689 -4.519 1.00 41.43 C ATOM 0 H THR A 18 -4.581 10.020 -0.761 1.00 63.55 H new ATOM 0 HA THR A 18 -5.360 8.524 -2.787 1.00 20.21 H new ATOM 0 HB THR A 18 -3.776 11.099 -2.958 1.00 3.51 H new ATOM 0 HG1 THR A 18 -5.943 12.009 -2.509 1.00 64.01 H new ATOM 0 HG21 THR A 18 -5.289 11.740 -4.760 1.00 41.43 H new ATOM 0 HG22 THR A 18 -4.348 10.283 -5.157 1.00 41.43 H new ATOM 0 HG23 THR A 18 -6.058 10.137 -4.686 1.00 41.43 H new ATOM 201 N GLY A 19 -3.652 7.123 -3.683 1.00 15.24 N ATOM 202 CA GLY A 19 -2.779 6.234 -4.432 1.00 43.22 C ATOM 203 C GLY A 19 -2.529 4.914 -3.718 1.00 31.34 C ATOM 204 O GLY A 19 -2.235 3.909 -4.361 1.00 31.10 O ATOM 0 H GLY A 19 -4.528 6.676 -3.411 1.00 15.24 H new ATOM 0 HA2 GLY A 19 -3.221 6.036 -5.408 1.00 43.22 H new ATOM 0 HA3 GLY A 19 -1.826 6.732 -4.609 1.00 43.22 H new ATOM 208 N CYS A 20 -2.657 4.874 -2.388 1.00 45.42 N ATOM 209 CA CYS A 20 -2.410 3.661 -1.636 1.00 53.23 C ATOM 210 C CYS A 20 -3.635 2.739 -1.556 1.00 25.41 C ATOM 211 O CYS A 20 -4.770 3.205 -1.471 1.00 72.51 O ATOM 212 CB CYS A 20 -2.010 4.093 -0.226 1.00 50.04 C ATOM 213 SG CYS A 20 -1.556 2.726 0.853 1.00 34.22 S ATOM 0 H CYS A 20 -2.931 5.674 -1.818 1.00 45.42 H new ATOM 0 HA CYS A 20 -1.631 3.088 -2.139 1.00 53.23 H new ATOM 0 HB2 CYS A 20 -1.170 4.785 -0.293 1.00 50.04 H new ATOM 0 HB3 CYS A 20 -2.838 4.640 0.225 1.00 50.04 H new ATOM 218 N ARG A 21 -3.390 1.431 -1.388 1.00 0.42 N ATOM 219 CA ARG A 21 -4.400 0.373 -1.247 1.00 60.42 C ATOM 220 C ARG A 21 -4.272 -0.365 0.100 1.00 12.54 C ATOM 221 O ARG A 21 -4.788 -1.463 0.240 1.00 73.15 O ATOM 222 CB ARG A 21 -4.281 -0.610 -2.424 1.00 13.23 C ATOM 223 CG ARG A 21 -4.635 0.029 -3.776 1.00 0.34 C ATOM 224 CD ARG A 21 -3.622 -0.363 -4.847 1.00 60.13 C ATOM 225 NE ARG A 21 -3.949 0.244 -6.140 1.00 45.53 N ATOM 226 CZ ARG A 21 -4.669 -0.292 -7.130 1.00 53.13 C ATOM 227 NH1 ARG A 21 -5.341 -1.427 -6.957 1.00 73.21 N ATOM 228 NH2 ARG A 21 -4.710 0.349 -8.293 1.00 1.32 N ATOM 0 H ARG A 21 -2.439 1.066 -1.345 1.00 0.42 H new ATOM 0 HA ARG A 21 -5.387 0.836 -1.262 1.00 60.42 H new ATOM 0 HB2 ARG A 21 -3.263 -0.997 -2.466 1.00 13.23 H new ATOM 0 HB3 ARG A 21 -4.938 -1.462 -2.247 1.00 13.23 H new ATOM 0 HG2 ARG A 21 -5.633 -0.286 -4.081 1.00 0.34 H new ATOM 0 HG3 ARG A 21 -4.661 1.114 -3.674 1.00 0.34 H new ATOM 0 HD2 ARG A 21 -2.625 -0.050 -4.538 1.00 60.13 H new ATOM 0 HD3 ARG A 21 -3.599 -1.448 -4.948 1.00 60.13 H new ATOM 0 HE ARG A 21 -3.586 1.183 -6.303 1.00 45.53 H new ATOM 0 HH11 ARG A 21 -5.312 -1.904 -6.056 1.00 73.21 H new ATOM 0 HH12 ARG A 21 -5.885 -1.820 -7.725 1.00 73.21 H new ATOM 0 HH21 ARG A 21 -4.201 1.225 -8.411 1.00 1.32 H new ATOM 0 HH22 ARG A 21 -5.251 -0.035 -9.068 1.00 1.32 H new ATOM 242 N CYS A 22 -3.508 0.167 1.075 1.00 4.15 N ATOM 243 CA CYS A 22 -3.353 -0.472 2.397 1.00 42.24 C ATOM 244 C CYS A 22 -4.762 -0.718 2.967 1.00 71.00 C ATOM 245 O CYS A 22 -5.039 -1.803 3.477 1.00 10.25 O ATOM 246 CB CYS A 22 -2.569 0.361 3.455 1.00 52.13 C ATOM 247 SG CYS A 22 -0.747 0.651 3.447 1.00 42.35 S ATOM 0 H CYS A 22 -2.988 1.038 0.971 1.00 4.15 H new ATOM 0 HA CYS A 22 -2.773 -1.378 2.224 1.00 42.24 H new ATOM 0 HB2 CYS A 22 -3.028 1.350 3.455 1.00 52.13 H new ATOM 0 HB3 CYS A 22 -2.794 -0.095 4.419 1.00 52.13 H new ATOM 252 N THR A 23 -5.626 0.300 2.889 1.00 43.24 N ATOM 253 CA THR A 23 -6.996 0.257 3.379 1.00 41.02 C ATOM 254 C THR A 23 -7.841 -0.778 2.611 1.00 12.51 C ATOM 255 O THR A 23 -8.429 -1.652 3.253 1.00 21.32 O ATOM 256 CB THR A 23 -7.548 1.700 3.370 1.00 61.33 C ATOM 257 OG1 THR A 23 -8.763 1.765 4.069 1.00 1.42 O ATOM 258 CG2 THR A 23 -7.754 2.327 1.981 1.00 13.34 C ATOM 0 H THR A 23 -5.379 1.197 2.471 1.00 43.24 H new ATOM 0 HA THR A 23 -7.040 -0.100 4.408 1.00 41.02 H new ATOM 0 HB THR A 23 -6.766 2.284 3.856 1.00 61.33 H new ATOM 0 HG1 THR A 23 -9.099 2.685 4.056 1.00 1.42 H new ATOM 0 HG21 THR A 23 -8.144 3.339 2.093 1.00 13.34 H new ATOM 0 HG22 THR A 23 -6.801 2.362 1.452 1.00 13.34 H new ATOM 0 HG23 THR A 23 -8.463 1.726 1.412 1.00 13.34 H new ATOM 266 N SER A 24 -7.828 -0.711 1.270 1.00 25.34 N ATOM 267 CA SER A 24 -8.539 -1.551 0.310 1.00 61.44 C ATOM 268 C SER A 24 -8.267 -3.038 0.567 1.00 54.30 C ATOM 269 O SER A 24 -7.256 -3.590 0.114 1.00 62.01 O ATOM 270 CB SER A 24 -8.148 -1.118 -1.122 1.00 3.44 C ATOM 271 OG SER A 24 -8.920 -1.730 -2.141 1.00 11.43 O ATOM 0 H SER A 24 -7.268 -0.003 0.795 1.00 25.34 H new ATOM 0 HA SER A 24 -9.614 -1.417 0.429 1.00 61.44 H new ATOM 0 HB2 SER A 24 -8.250 -0.036 -1.204 1.00 3.44 H new ATOM 0 HB3 SER A 24 -7.096 -1.352 -1.287 1.00 3.44 H new ATOM 0 HG SER A 24 -8.619 -1.409 -3.017 1.00 11.43 H new ATOM 277 N ALA A 25 -9.137 -3.668 1.353 1.00 33.24 N ATOM 278 CA ALA A 25 -9.098 -5.079 1.711 1.00 3.32 C ATOM 279 C ALA A 25 -10.269 -5.741 0.985 1.00 73.55 C ATOM 280 O ALA A 25 -11.093 -5.042 0.381 1.00 43.15 O ATOM 281 CB ALA A 25 -9.179 -5.246 3.231 1.00 43.31 C ATOM 0 H ALA A 25 -9.927 -3.182 1.777 1.00 33.24 H new ATOM 0 HA ALA A 25 -8.163 -5.551 1.410 1.00 3.32 H new ATOM 0 HB1 ALA A 25 -9.149 -6.306 3.483 1.00 43.31 H new ATOM 0 HB2 ALA A 25 -8.336 -4.738 3.698 1.00 43.31 H new ATOM 0 HB3 ALA A 25 -10.111 -4.813 3.595 1.00 43.31 H new ATOM 287 N ARG A 26 -10.327 -7.072 0.969 1.00 62.41 N ATOM 288 CA ARG A 26 -11.403 -7.790 0.293 1.00 12.42 C ATOM 289 C ARG A 26 -12.691 -7.556 1.041 1.00 0.14 C ATOM 290 O ARG A 26 -12.756 -7.925 2.232 1.00 73.25 O ATOM 291 CB ARG A 26 -11.073 -9.280 0.149 1.00 45.21 C ATOM 292 CG ARG A 26 -9.985 -9.460 -0.922 1.00 33.01 C ATOM 293 CD ARG A 26 -9.538 -10.915 -1.057 1.00 74.54 C ATOM 294 NE ARG A 26 -10.611 -11.796 -1.547 1.00 65.14 N ATOM 295 CZ ARG A 26 -10.939 -11.993 -2.830 1.00 32.14 C ATOM 296 NH1 ARG A 26 -10.374 -11.294 -3.813 1.00 54.13 N ATOM 297 NH2 ARG A 26 -11.847 -12.909 -3.130 1.00 73.14 N ATOM 0 H ARG A 26 -9.638 -7.675 1.419 1.00 62.41 H new ATOM 0 HA ARG A 26 -11.518 -7.409 -0.722 1.00 12.42 H new ATOM 0 HB2 ARG A 26 -10.730 -9.682 1.103 1.00 45.21 H new ATOM 0 HB3 ARG A 26 -11.968 -9.837 -0.129 1.00 45.21 H new ATOM 0 HG2 ARG A 26 -10.362 -9.108 -1.882 1.00 33.01 H new ATOM 0 HG3 ARG A 26 -9.125 -8.840 -0.670 1.00 33.01 H new ATOM 0 HD2 ARG A 26 -8.690 -10.968 -1.739 1.00 74.54 H new ATOM 0 HD3 ARG A 26 -9.191 -11.276 -0.089 1.00 74.54 H new ATOM 0 HE ARG A 26 -11.153 -12.302 -0.846 1.00 65.14 H new ATOM 0 HH11 ARG A 26 -9.671 -10.587 -3.597 1.00 54.13 H new ATOM 0 HH12 ARG A 26 -10.644 -11.466 -4.781 1.00 54.13 H new ATOM 0 HH21 ARG A 26 -12.287 -13.454 -2.388 1.00 73.14 H new ATOM 0 HH22 ARG A 26 -12.107 -13.070 -4.103 1.00 73.14 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.240 1.873 1.948 1.00 15.24 ZN HETATM 313 ZN ZN A 120 0.870 -0.848 2.696 1.00 33.45 ZN