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 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot -42:sc= 0.0143 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.00126 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.266 10.137 0.594 1.00 72.04 N ATOM 2 CA GLY A 1 6.211 9.013 -0.344 1.00 44.01 C ATOM 3 C GLY A 1 5.044 9.185 -1.298 1.00 23.23 C ATOM 4 O GLY A 1 3.911 9.431 -0.859 1.00 72.43 O ATOM 0 H1 GLY A 1 7.069 10.009 1.243 1.00 72.04 H new ATOM 0 H2 GLY A 1 6.386 11.025 0.066 1.00 72.04 H new ATOM 0 H3 GLY A 1 5.382 10.176 1.141 1.00 72.04 H new ATOM 0 HA2 GLY A 1 7.143 8.952 -0.905 1.00 44.01 H new ATOM 0 HA3 GLY A 1 6.107 8.077 0.204 1.00 44.01 H new ATOM 8 N SER A 2 5.314 9.141 -2.603 1.00 52.04 N ATOM 9 CA SER A 2 4.294 9.274 -3.631 1.00 55.23 C ATOM 10 C SER A 2 3.655 7.901 -3.799 1.00 4.11 C ATOM 11 O SER A 2 2.460 7.754 -3.535 1.00 12.43 O ATOM 12 CB SER A 2 4.890 9.860 -4.913 1.00 34.32 C ATOM 13 OG SER A 2 5.222 11.212 -4.655 1.00 24.20 O ATOM 0 H SER A 2 6.255 9.011 -2.974 1.00 52.04 H new ATOM 0 HA SER A 2 3.514 9.982 -3.351 1.00 55.23 H new ATOM 0 HB2 SER A 2 5.775 9.300 -5.214 1.00 34.32 H new ATOM 0 HB3 SER A 2 4.175 9.792 -5.733 1.00 34.32 H new ATOM 0 HG SER A 2 5.609 11.613 -5.461 1.00 24.20 H new ATOM 19 N GLY A 3 4.442 6.907 -4.209 1.00 55.30 N ATOM 20 CA GLY A 3 3.990 5.535 -4.388 1.00 72.21 C ATOM 21 C GLY A 3 4.243 4.752 -3.101 1.00 13.02 C ATOM 22 O GLY A 3 4.420 5.340 -2.034 1.00 30.52 O ATOM 0 H GLY A 3 5.429 7.039 -4.429 1.00 55.30 H new ATOM 0 HA2 GLY A 3 2.929 5.518 -4.636 1.00 72.21 H new ATOM 0 HA3 GLY A 3 4.519 5.071 -5.220 1.00 72.21 H new ATOM 26 N CYS A 4 4.166 3.423 -3.167 1.00 51.34 N ATOM 27 CA CYS A 4 4.415 2.549 -2.030 1.00 34.14 C ATOM 28 C CYS A 4 5.815 1.959 -2.182 1.00 35.22 C ATOM 29 O CYS A 4 6.250 1.642 -3.287 1.00 52.50 O ATOM 30 CB CYS A 4 3.421 1.388 -1.992 1.00 63.42 C ATOM 31 SG CYS A 4 1.836 1.639 -1.157 1.00 12.11 S ATOM 0 H CYS A 4 3.926 2.922 -4.022 1.00 51.34 H new ATOM 0 HA CYS A 4 4.313 3.132 -1.115 1.00 34.14 H new ATOM 0 HB2 CYS A 4 3.211 1.097 -3.021 1.00 63.42 H new ATOM 0 HB3 CYS A 4 3.917 0.542 -1.516 1.00 63.42 H new ATOM 36 N ASP A 5 6.455 1.705 -1.049 1.00 41.25 N ATOM 37 CA ASP A 5 7.790 1.144 -0.904 1.00 73.25 C ATOM 38 C ASP A 5 7.738 0.224 0.314 1.00 13.41 C ATOM 39 O ASP A 5 6.670 0.045 0.918 1.00 42.42 O ATOM 40 CB ASP A 5 8.834 2.251 -0.680 1.00 4.53 C ATOM 41 CG ASP A 5 8.874 3.301 -1.779 1.00 73.33 C ATOM 42 OD1 ASP A 5 7.987 4.189 -1.806 1.00 13.34 O ATOM 43 OD2 ASP A 5 9.755 3.198 -2.661 1.00 42.21 O ATOM 0 H ASP A 5 6.025 1.899 -0.145 1.00 41.25 H new ATOM 0 HA ASP A 5 8.082 0.606 -1.806 1.00 73.25 H new ATOM 0 HB2 ASP A 5 8.627 2.743 0.270 1.00 4.53 H new ATOM 0 HB3 ASP A 5 9.820 1.793 -0.594 1.00 4.53 H new ATOM 48 N ASP A 6 8.870 -0.352 0.696 1.00 52.31 N ATOM 49 CA ASP A 6 8.996 -1.258 1.831 1.00 25.03 C ATOM 50 C ASP A 6 8.537 -0.638 3.164 1.00 30.01 C ATOM 51 O ASP A 6 7.684 -1.225 3.836 1.00 42.44 O ATOM 52 CB ASP A 6 10.435 -1.796 1.903 1.00 71.42 C ATOM 53 CG ASP A 6 11.354 -0.862 2.678 1.00 63.32 C ATOM 54 OD1 ASP A 6 11.548 0.301 2.255 1.00 22.24 O ATOM 55 OD2 ASP A 6 11.749 -1.249 3.800 1.00 73.53 O ATOM 0 H ASP A 6 9.753 -0.197 0.210 1.00 52.31 H new ATOM 0 HA ASP A 6 8.314 -2.092 1.666 1.00 25.03 H new ATOM 0 HB2 ASP A 6 10.432 -2.778 2.377 1.00 71.42 H new ATOM 0 HB3 ASP A 6 10.823 -1.931 0.893 1.00 71.42 H new ATOM 60 N LYS A 7 9.000 0.567 3.539 1.00 33.30 N ATOM 61 CA LYS A 7 8.629 1.226 4.802 1.00 25.14 C ATOM 62 C LYS A 7 7.135 1.539 4.873 1.00 3.41 C ATOM 63 O LYS A 7 6.625 1.898 5.936 1.00 52.24 O ATOM 64 CB LYS A 7 9.476 2.487 5.088 1.00 75.32 C ATOM 65 CG LYS A 7 11.001 2.289 5.099 1.00 13.10 C ATOM 66 CD LYS A 7 11.553 1.437 6.254 1.00 42.32 C ATOM 67 CE LYS A 7 13.024 1.094 5.965 1.00 14.23 C ATOM 68 NZ LYS A 7 13.735 0.525 7.131 1.00 73.11 N ATOM 0 H LYS A 7 9.646 1.114 2.970 1.00 33.30 H new ATOM 0 HA LYS A 7 8.852 0.506 5.589 1.00 25.14 H new ATOM 0 HB2 LYS A 7 9.233 3.241 4.339 1.00 75.32 H new ATOM 0 HB3 LYS A 7 9.175 2.890 6.055 1.00 75.32 H new ATOM 0 HG2 LYS A 7 11.296 1.826 4.157 1.00 13.10 H new ATOM 0 HG3 LYS A 7 11.476 3.269 5.135 1.00 13.10 H new ATOM 0 HD2 LYS A 7 11.471 1.981 7.195 1.00 42.32 H new ATOM 0 HD3 LYS A 7 10.968 0.524 6.361 1.00 42.32 H new ATOM 0 HE2 LYS A 7 13.068 0.383 5.140 1.00 14.23 H new ATOM 0 HE3 LYS A 7 13.542 1.995 5.638 1.00 14.23 H new ATOM 0 HZ1 LYS A 7 14.720 0.316 6.869 1.00 73.11 H new ATOM 0 HZ2 LYS A 7 13.722 1.210 7.913 1.00 73.11 H new ATOM 0 HZ3 LYS A 7 13.263 -0.352 7.431 1.00 73.11 H new ATOM 82 N CYS A 8 6.401 1.426 3.761 1.00 1.13 N ATOM 83 CA CYS A 8 4.975 1.687 3.764 1.00 74.52 C ATOM 84 C CYS A 8 4.215 0.593 4.523 1.00 70.14 C ATOM 85 O CYS A 8 3.033 0.791 4.796 1.00 41.13 O ATOM 86 CB CYS A 8 4.430 1.770 2.333 1.00 75.23 C ATOM 87 SG CYS A 8 2.684 2.274 2.263 1.00 63.11 S ATOM 0 H CYS A 8 6.779 1.155 2.853 1.00 1.13 H new ATOM 0 HA CYS A 8 4.824 2.643 4.265 1.00 74.52 H new ATOM 0 HB2 CYS A 8 5.030 2.479 1.763 1.00 75.23 H new ATOM 0 HB3 CYS A 8 4.541 0.799 1.851 1.00 75.23 H new ATOM 92 N GLY A 9 4.820 -0.549 4.863 1.00 75.44 N ATOM 93 CA GLY A 9 4.087 -1.603 5.549 1.00 40.54 C ATOM 94 C GLY A 9 3.148 -2.173 4.496 1.00 31.30 C ATOM 95 O GLY A 9 1.927 -2.197 4.655 1.00 14.42 O ATOM 0 H GLY A 9 5.800 -0.760 4.676 1.00 75.44 H new ATOM 0 HA2 GLY A 9 4.762 -2.368 5.933 1.00 40.54 H new ATOM 0 HA3 GLY A 9 3.533 -1.209 6.401 1.00 40.54 H new ATOM 99 N CYS A 10 3.728 -2.432 3.325 1.00 63.15 N ATOM 100 CA CYS A 10 3.098 -2.980 2.152 1.00 40.30 C ATOM 101 C CYS A 10 4.074 -4.020 1.589 1.00 21.21 C ATOM 102 O CYS A 10 5.268 -3.951 1.898 1.00 4.11 O ATOM 103 CB CYS A 10 2.847 -1.893 1.092 1.00 73.54 C ATOM 104 SG CYS A 10 1.440 -0.750 1.192 1.00 73.45 S ATOM 0 H CYS A 10 4.720 -2.247 3.173 1.00 63.15 H new ATOM 0 HA CYS A 10 2.131 -3.414 2.408 1.00 40.30 H new ATOM 0 HB2 CYS A 10 3.747 -1.279 1.054 1.00 73.54 H new ATOM 0 HB3 CYS A 10 2.768 -2.404 0.132 1.00 73.54 H new ATOM 109 N ALA A 11 3.597 -4.928 0.733 1.00 73.32 N ATOM 110 CA ALA A 11 4.451 -5.943 0.117 1.00 43.32 C ATOM 111 C ALA A 11 5.477 -5.238 -0.786 1.00 3.51 C ATOM 112 O ALA A 11 5.293 -4.060 -1.128 1.00 22.01 O ATOM 113 CB ALA A 11 3.586 -6.922 -0.687 1.00 44.44 C ATOM 0 H ALA A 11 2.618 -4.979 0.451 1.00 73.32 H new ATOM 0 HA ALA A 11 4.983 -6.512 0.880 1.00 43.32 H new ATOM 0 HB1 ALA A 11 4.223 -7.678 -1.146 1.00 44.44 H new ATOM 0 HB2 ALA A 11 2.870 -7.405 -0.022 1.00 44.44 H new ATOM 0 HB3 ALA A 11 3.049 -6.379 -1.465 1.00 44.44 H new ATOM 119 N VAL A 12 6.538 -5.938 -1.179 1.00 4.01 N ATOM 120 CA VAL A 12 7.596 -5.399 -2.024 1.00 1.22 C ATOM 121 C VAL A 12 7.860 -6.407 -3.146 1.00 63.33 C ATOM 122 O VAL A 12 8.383 -7.483 -2.856 1.00 70.40 O ATOM 123 CB VAL A 12 8.870 -5.151 -1.191 1.00 14.24 C ATOM 124 CG1 VAL A 12 10.035 -4.640 -2.043 1.00 75.25 C ATOM 125 CG2 VAL A 12 8.623 -4.124 -0.079 1.00 65.43 C ATOM 0 H VAL A 12 6.688 -6.912 -0.914 1.00 4.01 H new ATOM 0 HA VAL A 12 7.295 -4.442 -2.451 1.00 1.22 H new ATOM 0 HB VAL A 12 9.130 -6.120 -0.764 1.00 14.24 H new ATOM 0 HG11 VAL A 12 10.907 -4.481 -1.409 1.00 75.25 H new ATOM 0 HG12 VAL A 12 10.274 -5.375 -2.811 1.00 75.25 H new ATOM 0 HG13 VAL A 12 9.754 -3.699 -2.516 1.00 75.25 H new ATOM 0 HG21 VAL A 12 9.542 -3.974 0.488 1.00 65.43 H new ATOM 0 HG22 VAL A 12 8.310 -3.178 -0.521 1.00 65.43 H new ATOM 0 HG23 VAL A 12 7.841 -4.490 0.587 1.00 65.43 H new ATOM 135 N PRO A 13 7.464 -6.121 -4.397 1.00 31.34 N ATOM 136 CA PRO A 13 6.752 -4.931 -4.840 1.00 44.20 C ATOM 137 C PRO A 13 5.300 -5.004 -4.335 1.00 3.31 C ATOM 138 O PRO A 13 4.841 -6.025 -3.820 1.00 5.11 O ATOM 139 CB PRO A 13 6.840 -4.958 -6.364 1.00 73.15 C ATOM 140 CG PRO A 13 6.838 -6.458 -6.663 1.00 10.51 C ATOM 141 CD PRO A 13 7.639 -7.037 -5.505 1.00 12.23 C ATOM 0 HA PRO A 13 7.170 -4.001 -4.455 1.00 44.20 H new ATOM 0 HB2 PRO A 13 5.996 -4.449 -6.829 1.00 73.15 H new ATOM 0 HB3 PRO A 13 7.745 -4.472 -6.728 1.00 73.15 H new ATOM 0 HG2 PRO A 13 5.826 -6.862 -6.696 1.00 10.51 H new ATOM 0 HG3 PRO A 13 7.301 -6.679 -7.625 1.00 10.51 H new ATOM 0 HD2 PRO A 13 7.284 -8.034 -5.246 1.00 12.23 H new ATOM 0 HD3 PRO A 13 8.692 -7.132 -5.769 1.00 12.23 H new ATOM 149 N CYS A 14 4.558 -3.911 -4.477 1.00 34.34 N ATOM 150 CA CYS A 14 3.177 -3.801 -4.042 1.00 23.50 C ATOM 151 C CYS A 14 2.188 -3.816 -5.227 1.00 21.33 C ATOM 152 O CYS A 14 2.457 -3.179 -6.243 1.00 63.11 O ATOM 153 CB CYS A 14 3.113 -2.518 -3.218 1.00 62.54 C ATOM 154 SG CYS A 14 1.485 -2.023 -2.658 1.00 61.15 S ATOM 0 H CYS A 14 4.912 -3.058 -4.909 1.00 34.34 H new ATOM 0 HA CYS A 14 2.872 -4.659 -3.443 1.00 23.50 H new ATOM 0 HB2 CYS A 14 3.754 -2.638 -2.345 1.00 62.54 H new ATOM 0 HB3 CYS A 14 3.533 -1.707 -3.813 1.00 62.54 H new ATOM 159 N PRO A 15 0.988 -4.414 -5.071 1.00 54.34 N ATOM 160 CA PRO A 15 -0.032 -4.508 -6.123 1.00 13.32 C ATOM 161 C PRO A 15 -0.808 -3.221 -6.443 1.00 22.14 C ATOM 162 O PRO A 15 -1.482 -3.173 -7.474 1.00 64.32 O ATOM 163 CB PRO A 15 -1.015 -5.571 -5.616 1.00 31.10 C ATOM 164 CG PRO A 15 -0.931 -5.419 -4.106 1.00 71.15 C ATOM 165 CD PRO A 15 0.564 -5.195 -3.917 1.00 23.51 C ATOM 0 HA PRO A 15 0.472 -4.741 -7.061 1.00 13.32 H new ATOM 0 HB2 PRO A 15 -2.026 -5.395 -5.984 1.00 31.10 H new ATOM 0 HB3 PRO A 15 -0.729 -6.572 -5.938 1.00 31.10 H new ATOM 0 HG2 PRO A 15 -1.523 -4.579 -3.743 1.00 71.15 H new ATOM 0 HG3 PRO A 15 -1.284 -6.307 -3.582 1.00 71.15 H new ATOM 0 HD2 PRO A 15 0.767 -4.664 -2.987 1.00 23.51 H new ATOM 0 HD3 PRO A 15 1.100 -6.143 -3.866 1.00 23.51 H new ATOM 173 N GLY A 16 -0.783 -2.186 -5.594 1.00 62.13 N ATOM 174 CA GLY A 16 -1.511 -0.932 -5.839 1.00 12.41 C ATOM 175 C GLY A 16 -2.978 -1.071 -5.453 1.00 62.21 C ATOM 176 O GLY A 16 -3.479 -0.312 -4.622 1.00 74.04 O ATOM 0 H GLY A 16 -0.259 -2.193 -4.719 1.00 62.13 H new ATOM 0 HA2 GLY A 16 -1.055 -0.124 -5.266 1.00 12.41 H new ATOM 0 HA3 GLY A 16 -1.432 -0.661 -6.892 1.00 12.41 H new ATOM 180 N GLY A 17 -3.647 -2.045 -6.049 1.00 22.54 N ATOM 181 CA GLY A 17 -5.029 -2.411 -5.827 1.00 44.40 C ATOM 182 C GLY A 17 -5.015 -3.753 -5.122 1.00 50.21 C ATOM 183 O GLY A 17 -4.063 -4.029 -4.388 1.00 64.52 O ATOM 0 H GLY A 17 -3.204 -2.640 -6.749 1.00 22.54 H new ATOM 0 HA2 GLY A 17 -5.536 -1.660 -5.221 1.00 44.40 H new ATOM 0 HA3 GLY A 17 -5.569 -2.475 -6.772 1.00 44.40 H new ATOM 187 N THR A 18 -6.088 -4.516 -5.324 1.00 42.04 N ATOM 188 CA THR A 18 -6.407 -5.855 -4.844 1.00 62.24 C ATOM 189 C THR A 18 -5.351 -6.396 -3.868 1.00 51.52 C ATOM 190 O THR A 18 -4.383 -7.037 -4.275 1.00 73.50 O ATOM 191 CB THR A 18 -6.603 -6.732 -6.103 1.00 13.42 C ATOM 192 OG1 THR A 18 -7.366 -5.999 -7.061 1.00 1.51 O ATOM 193 CG2 THR A 18 -7.322 -8.044 -5.782 1.00 13.43 C ATOM 0 H THR A 18 -6.849 -4.161 -5.903 1.00 42.04 H new ATOM 0 HA THR A 18 -7.320 -5.854 -4.249 1.00 62.24 H new ATOM 0 HB THR A 18 -5.619 -6.982 -6.498 1.00 13.42 H new ATOM 0 HG1 THR A 18 -8.097 -5.530 -6.607 1.00 1.51 H new ATOM 0 HG21 THR A 18 -7.438 -8.628 -6.695 1.00 13.43 H new ATOM 0 HG22 THR A 18 -6.736 -8.613 -5.060 1.00 13.43 H new ATOM 0 HG23 THR A 18 -8.304 -7.827 -5.362 1.00 13.43 H new ATOM 201 N GLY A 19 -5.507 -6.088 -2.578 1.00 61.33 N ATOM 202 CA GLY A 19 -4.597 -6.507 -1.521 1.00 20.44 C ATOM 203 C GLY A 19 -3.791 -5.343 -0.944 1.00 22.25 C ATOM 204 O GLY A 19 -3.231 -5.473 0.144 1.00 63.21 O ATOM 0 H GLY A 19 -6.288 -5.528 -2.237 1.00 61.33 H new ATOM 0 HA2 GLY A 19 -5.167 -6.981 -0.722 1.00 20.44 H new ATOM 0 HA3 GLY A 19 -3.912 -7.259 -1.913 1.00 20.44 H new ATOM 208 N CYS A 20 -3.695 -4.189 -1.620 1.00 51.20 N ATOM 209 CA CYS A 20 -2.929 -3.074 -1.083 1.00 64.33 C ATOM 210 C CYS A 20 -3.667 -2.506 0.136 1.00 51.53 C ATOM 211 O CYS A 20 -4.763 -1.967 0.000 1.00 11.43 O ATOM 212 CB CYS A 20 -2.633 -2.019 -2.143 1.00 61.52 C ATOM 213 SG CYS A 20 -1.450 -0.734 -1.616 1.00 30.14 S ATOM 0 H CYS A 20 -4.133 -4.012 -2.524 1.00 51.20 H new ATOM 0 HA CYS A 20 -1.951 -3.430 -0.759 1.00 64.33 H new ATOM 0 HB2 CYS A 20 -2.241 -2.514 -3.032 1.00 61.52 H new ATOM 0 HB3 CYS A 20 -3.568 -1.539 -2.432 1.00 61.52 H new ATOM 218 N ARG A 21 -3.044 -2.544 1.319 1.00 71.01 N ATOM 219 CA ARG A 21 -3.657 -2.067 2.570 1.00 64.41 C ATOM 220 C ARG A 21 -3.707 -0.541 2.761 1.00 61.54 C ATOM 221 O ARG A 21 -3.418 -0.055 3.850 1.00 74.54 O ATOM 222 CB ARG A 21 -3.019 -2.810 3.764 1.00 34.14 C ATOM 223 CG ARG A 21 -1.560 -2.419 4.085 1.00 10.30 C ATOM 224 CD ARG A 21 -1.399 -1.856 5.501 1.00 74.04 C ATOM 225 NE ARG A 21 -1.645 -2.902 6.501 1.00 54.53 N ATOM 226 CZ ARG A 21 -0.725 -3.713 7.032 1.00 53.22 C ATOM 227 NH1 ARG A 21 0.567 -3.552 6.762 1.00 44.11 N ATOM 228 NH2 ARG A 21 -1.110 -4.694 7.832 1.00 31.23 N ATOM 0 H ARG A 21 -2.098 -2.907 1.439 1.00 71.01 H new ATOM 0 HA ARG A 21 -4.716 -2.315 2.507 1.00 64.41 H new ATOM 0 HB2 ARG A 21 -3.629 -2.630 4.650 1.00 34.14 H new ATOM 0 HB3 ARG A 21 -3.055 -3.881 3.565 1.00 34.14 H new ATOM 0 HG2 ARG A 21 -0.920 -3.294 3.971 1.00 10.30 H new ATOM 0 HG3 ARG A 21 -1.219 -1.678 3.362 1.00 10.30 H new ATOM 0 HD2 ARG A 21 -0.394 -1.454 5.627 1.00 74.04 H new ATOM 0 HD3 ARG A 21 -2.094 -1.030 5.652 1.00 74.04 H new ATOM 0 HE ARG A 21 -2.607 -3.021 6.820 1.00 54.53 H new ATOM 0 HH11 ARG A 21 0.869 -2.801 6.141 1.00 44.11 H new ATOM 0 HH12 ARG A 21 1.257 -4.180 7.176 1.00 44.11 H new ATOM 0 HH21 ARG A 21 -2.100 -4.825 8.038 1.00 31.23 H new ATOM 0 HH22 ARG A 21 -0.416 -5.319 8.243 1.00 31.23 H new ATOM 242 N CYS A 22 -3.989 0.249 1.723 1.00 3.43 N ATOM 243 CA CYS A 22 -4.033 1.719 1.838 1.00 73.43 C ATOM 244 C CYS A 22 -5.171 2.376 1.040 1.00 54.01 C ATOM 245 O CYS A 22 -5.156 3.590 0.842 1.00 32.24 O ATOM 246 CB CYS A 22 -2.696 2.315 1.372 1.00 63.42 C ATOM 247 SG CYS A 22 -1.208 1.282 1.534 1.00 11.25 S ATOM 0 H CYS A 22 -4.192 -0.101 0.787 1.00 3.43 H new ATOM 0 HA CYS A 22 -4.220 1.931 2.891 1.00 73.43 H new ATOM 0 HB2 CYS A 22 -2.800 2.592 0.323 1.00 63.42 H new ATOM 0 HB3 CYS A 22 -2.527 3.236 1.929 1.00 63.42 H new ATOM 252 N THR A 23 -6.141 1.607 0.552 1.00 63.53 N ATOM 253 CA THR A 23 -7.260 2.100 -0.245 1.00 5.22 C ATOM 254 C THR A 23 -8.514 1.986 0.601 1.00 31.01 C ATOM 255 O THR A 23 -9.218 0.980 0.523 1.00 30.04 O ATOM 256 CB THR A 23 -7.327 1.332 -1.585 1.00 14.24 C ATOM 257 OG1 THR A 23 -6.676 0.066 -1.518 1.00 62.35 O ATOM 258 CG2 THR A 23 -6.626 2.138 -2.676 1.00 72.34 C ATOM 0 H THR A 23 -6.171 0.599 0.704 1.00 63.53 H new ATOM 0 HA THR A 23 -7.141 3.148 -0.518 1.00 5.22 H new ATOM 0 HB THR A 23 -8.384 1.182 -1.805 1.00 14.24 H new ATOM 0 HG1 THR A 23 -6.745 -0.384 -2.386 1.00 62.35 H new ATOM 0 HG21 THR A 23 -6.675 1.594 -3.619 1.00 72.34 H new ATOM 0 HG22 THR A 23 -7.119 3.104 -2.788 1.00 72.34 H new ATOM 0 HG23 THR A 23 -5.583 2.293 -2.401 1.00 72.34 H new ATOM 266 N SER A 24 -8.807 3.010 1.397 1.00 64.43 N ATOM 267 CA SER A 24 -9.954 3.047 2.295 1.00 44.20 C ATOM 268 C SER A 24 -10.791 4.317 2.113 1.00 30.32 C ATOM 269 O SER A 24 -11.342 4.834 3.088 1.00 13.21 O ATOM 270 CB SER A 24 -9.411 2.836 3.716 1.00 34.51 C ATOM 271 OG SER A 24 -8.319 3.701 3.993 1.00 73.41 O ATOM 0 H SER A 24 -8.239 3.857 1.436 1.00 64.43 H new ATOM 0 HA SER A 24 -10.664 2.251 2.068 1.00 44.20 H new ATOM 0 HB2 SER A 24 -10.207 3.011 4.440 1.00 34.51 H new ATOM 0 HB3 SER A 24 -9.094 1.800 3.835 1.00 34.51 H new ATOM 0 HG SER A 24 -7.999 3.542 4.905 1.00 73.41 H new ATOM 277 N ALA A 25 -10.827 4.853 0.886 1.00 72.32 N ATOM 278 CA ALA A 25 -11.585 6.054 0.572 1.00 72.35 C ATOM 279 C ALA A 25 -13.074 5.812 0.827 1.00 21.42 C ATOM 280 O ALA A 25 -13.585 4.711 0.571 1.00 35.15 O ATOM 281 CB ALA A 25 -11.315 6.499 -0.871 1.00 43.34 C ATOM 0 H ALA A 25 -10.328 4.460 0.088 1.00 72.32 H new ATOM 0 HA ALA A 25 -11.262 6.865 1.225 1.00 72.35 H new ATOM 0 HB1 ALA A 25 -11.891 7.399 -1.088 1.00 43.34 H new ATOM 0 HB2 ALA A 25 -10.253 6.709 -0.994 1.00 43.34 H new ATOM 0 HB3 ALA A 25 -11.610 5.705 -1.558 1.00 43.34 H new ATOM 287 N ARG A 26 -13.750 6.836 1.341 1.00 74.10 N ATOM 288 CA ARG A 26 -15.167 6.863 1.659 1.00 54.32 C ATOM 289 C ARG A 26 -15.588 8.294 1.442 1.00 3.51 C ATOM 290 O ARG A 26 -14.949 9.191 2.032 1.00 71.52 O ATOM 291 CB ARG A 26 -15.422 6.438 3.113 1.00 42.43 C ATOM 292 CG ARG A 26 -15.044 4.976 3.371 1.00 34.51 C ATOM 293 CD ARG A 26 -15.452 4.555 4.779 1.00 22.13 C ATOM 294 NE ARG A 26 -15.053 3.171 5.066 1.00 44.52 N ATOM 295 CZ ARG A 26 -15.739 2.070 4.756 1.00 52.43 C ATOM 296 NH1 ARG A 26 -16.888 2.131 4.086 1.00 14.25 N ATOM 297 NH2 ARG A 26 -15.251 0.894 5.128 1.00 63.23 N ATOM 0 H ARG A 26 -13.291 7.721 1.558 1.00 74.10 H new ATOM 0 HA ARG A 26 -15.731 6.167 1.038 1.00 54.32 H new ATOM 0 HB2 ARG A 26 -14.850 7.081 3.782 1.00 42.43 H new ATOM 0 HB3 ARG A 26 -16.475 6.585 3.352 1.00 42.43 H new ATOM 0 HG2 ARG A 26 -15.532 4.334 2.638 1.00 34.51 H new ATOM 0 HG3 ARG A 26 -13.969 4.845 3.244 1.00 34.51 H new ATOM 0 HD2 ARG A 26 -14.994 5.225 5.507 1.00 22.13 H new ATOM 0 HD3 ARG A 26 -16.532 4.654 4.890 1.00 22.13 H new ATOM 0 HE ARG A 26 -14.165 3.039 5.550 1.00 44.52 H new ATOM 0 HH11 ARG A 26 -17.263 3.035 3.797 1.00 14.25 H new ATOM 0 HH12 ARG A 26 -17.393 1.274 3.861 1.00 14.25 H new ATOM 0 HH21 ARG A 26 -14.370 0.846 5.639 1.00 63.23 H new ATOM 0 HH22 ARG A 26 -15.757 0.038 4.903 1.00 63.23 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.772 -0.315 -1.111 1.00 25.43 ZN HETATM 313 ZN ZN A 120 0.957 1.676 0.986 1.00 15.10 ZN