USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 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+ -149:sc= 0.0167 (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 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0725 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.586 -8.110 10.376 1.00 35.41 N ATOM 2 CA GLY A 1 6.371 -7.078 11.389 1.00 24.03 C ATOM 3 C GLY A 1 5.397 -6.052 10.844 1.00 35.43 C ATOM 4 O GLY A 1 4.344 -6.449 10.351 1.00 53.42 O ATOM 0 H1 GLY A 1 6.780 -9.019 10.842 1.00 35.41 H new ATOM 0 H2 GLY A 1 5.735 -8.199 9.785 1.00 35.41 H new ATOM 0 H3 GLY A 1 7.396 -7.847 9.779 1.00 35.41 H new ATOM 0 HA2 GLY A 1 5.978 -7.523 12.303 1.00 24.03 H new ATOM 0 HA3 GLY A 1 7.316 -6.601 11.648 1.00 24.03 H new ATOM 8 N SER A 2 5.725 -4.763 10.929 1.00 35.21 N ATOM 9 CA SER A 2 4.904 -3.655 10.440 1.00 24.41 C ATOM 10 C SER A 2 5.669 -2.934 9.321 1.00 22.00 C ATOM 11 O SER A 2 6.760 -3.359 8.932 1.00 3.12 O ATOM 12 CB SER A 2 4.527 -2.723 11.601 1.00 5.44 C ATOM 13 OG SER A 2 3.966 -3.446 12.686 1.00 64.04 O ATOM 0 H SER A 2 6.598 -4.451 11.354 1.00 35.21 H new ATOM 0 HA SER A 2 3.966 -4.023 10.024 1.00 24.41 H new ATOM 0 HB2 SER A 2 5.412 -2.185 11.940 1.00 5.44 H new ATOM 0 HB3 SER A 2 3.814 -1.976 11.253 1.00 5.44 H new ATOM 0 HG SER A 2 3.738 -2.826 13.410 1.00 64.04 H new ATOM 19 N GLY A 3 5.145 -1.826 8.799 1.00 72.25 N ATOM 20 CA GLY A 3 5.794 -1.087 7.718 1.00 74.43 C ATOM 21 C GLY A 3 5.251 -1.575 6.376 1.00 22.24 C ATOM 22 O GLY A 3 4.236 -2.276 6.336 1.00 11.33 O ATOM 0 H GLY A 3 4.264 -1.418 9.111 1.00 72.25 H new ATOM 0 HA2 GLY A 3 5.610 -0.019 7.831 1.00 74.43 H new ATOM 0 HA3 GLY A 3 6.874 -1.231 7.761 1.00 74.43 H new ATOM 26 N CYS A 4 5.848 -1.147 5.263 1.00 71.23 N ATOM 27 CA CYS A 4 5.399 -1.540 3.934 1.00 33.33 C ATOM 28 C CYS A 4 6.459 -1.230 2.900 1.00 11.22 C ATOM 29 O CYS A 4 7.204 -0.261 3.058 1.00 62.12 O ATOM 30 CB CYS A 4 4.157 -0.721 3.618 1.00 42.31 C ATOM 31 SG CYS A 4 3.077 -1.454 2.404 1.00 72.14 S ATOM 0 H CYS A 4 6.653 -0.521 5.261 1.00 71.23 H new ATOM 0 HA CYS A 4 5.196 -2.611 3.912 1.00 33.33 H new ATOM 0 HB2 CYS A 4 3.595 -0.566 4.539 1.00 42.31 H new ATOM 0 HB3 CYS A 4 4.466 0.263 3.264 1.00 42.31 H new ATOM 36 N ASP A 5 6.404 -1.961 1.791 1.00 53.30 N ATOM 37 CA ASP A 5 7.344 -1.845 0.678 1.00 61.24 C ATOM 38 C ASP A 5 6.599 -1.855 -0.656 1.00 50.33 C ATOM 39 O ASP A 5 5.360 -1.943 -0.694 1.00 50.55 O ATOM 40 CB ASP A 5 8.369 -2.999 0.698 1.00 44.31 C ATOM 41 CG ASP A 5 8.883 -3.371 2.087 1.00 51.41 C ATOM 42 OD1 ASP A 5 9.358 -2.476 2.824 1.00 71.13 O ATOM 43 OD2 ASP A 5 8.747 -4.565 2.431 1.00 2.14 O ATOM 0 H ASP A 5 5.686 -2.669 1.636 1.00 53.30 H new ATOM 0 HA ASP A 5 7.874 -0.899 0.790 1.00 61.24 H new ATOM 0 HB2 ASP A 5 7.913 -3.880 0.246 1.00 44.31 H new ATOM 0 HB3 ASP A 5 9.218 -2.724 0.073 1.00 44.31 H new ATOM 48 N ASP A 6 7.370 -1.807 -1.748 1.00 62.04 N ATOM 49 CA ASP A 6 6.860 -1.810 -3.115 1.00 50.42 C ATOM 50 C ASP A 6 6.087 -3.072 -3.445 1.00 51.12 C ATOM 51 O ASP A 6 5.100 -2.977 -4.172 1.00 1.30 O ATOM 52 CB ASP A 6 7.951 -1.577 -4.149 1.00 51.34 C ATOM 53 CG ASP A 6 7.310 -1.496 -5.543 1.00 1.34 C ATOM 54 OD1 ASP A 6 6.648 -0.474 -5.840 1.00 43.24 O ATOM 55 OD2 ASP A 6 7.335 -2.513 -6.274 1.00 15.44 O ATOM 0 H ASP A 6 8.388 -1.764 -1.700 1.00 62.04 H new ATOM 0 HA ASP A 6 6.168 -0.969 -3.164 1.00 50.42 H new ATOM 0 HB2 ASP A 6 8.489 -0.655 -3.928 1.00 51.34 H new ATOM 0 HB3 ASP A 6 8.680 -2.387 -4.116 1.00 51.34 H new ATOM 60 N LYS A 7 6.435 -4.227 -2.858 1.00 60.01 N ATOM 61 CA LYS A 7 5.709 -5.479 -3.115 1.00 45.51 C ATOM 62 C LYS A 7 4.220 -5.312 -2.799 1.00 45.42 C ATOM 63 O LYS A 7 3.364 -6.019 -3.314 1.00 24.52 O ATOM 64 CB LYS A 7 6.346 -6.657 -2.357 1.00 61.20 C ATOM 65 CG LYS A 7 5.987 -6.752 -0.865 1.00 3.44 C ATOM 66 CD LYS A 7 6.618 -7.969 -0.167 1.00 51.43 C ATOM 67 CE LYS A 7 7.989 -7.676 0.457 1.00 34.51 C ATOM 68 NZ LYS A 7 9.146 -8.121 -0.349 1.00 1.11 N ATOM 0 H LYS A 7 7.212 -4.320 -2.204 1.00 60.01 H new ATOM 0 HA LYS A 7 5.787 -5.716 -4.176 1.00 45.51 H new ATOM 0 HB2 LYS A 7 6.048 -7.585 -2.845 1.00 61.20 H new ATOM 0 HB3 LYS A 7 7.430 -6.583 -2.449 1.00 61.20 H new ATOM 0 HG2 LYS A 7 6.313 -5.842 -0.361 1.00 3.44 H new ATOM 0 HG3 LYS A 7 4.903 -6.803 -0.761 1.00 3.44 H new ATOM 0 HD2 LYS A 7 5.942 -8.322 0.611 1.00 51.43 H new ATOM 0 HD3 LYS A 7 6.722 -8.778 -0.890 1.00 51.43 H new ATOM 0 HE2 LYS A 7 8.073 -6.602 0.626 1.00 34.51 H new ATOM 0 HE3 LYS A 7 8.038 -8.157 1.434 1.00 34.51 H new ATOM 0 HZ1 LYS A 7 10.028 -7.883 0.148 1.00 1.11 H new ATOM 0 HZ2 LYS A 7 9.095 -9.150 -0.490 1.00 1.11 H new ATOM 0 HZ3 LYS A 7 9.130 -7.644 -1.273 1.00 1.11 H new ATOM 82 N CYS A 8 3.893 -4.354 -1.928 1.00 72.45 N ATOM 83 CA CYS A 8 2.536 -4.055 -1.546 1.00 25.42 C ATOM 84 C CYS A 8 1.885 -2.978 -2.437 1.00 51.35 C ATOM 85 O CYS A 8 0.787 -2.546 -2.103 1.00 41.45 O ATOM 86 CB CYS A 8 2.561 -3.668 -0.070 1.00 53.42 C ATOM 87 SG CYS A 8 0.935 -3.402 0.677 1.00 13.51 S ATOM 0 H CYS A 8 4.585 -3.762 -1.468 1.00 72.45 H new ATOM 0 HA CYS A 8 1.905 -4.932 -1.692 1.00 25.42 H new ATOM 0 HB2 CYS A 8 3.077 -4.450 0.487 1.00 53.42 H new ATOM 0 HB3 CYS A 8 3.149 -2.757 0.042 1.00 53.42 H new ATOM 92 N GLY A 9 2.467 -2.466 -3.521 1.00 51.04 N ATOM 93 CA GLY A 9 1.815 -1.438 -4.330 1.00 33.23 C ATOM 94 C GLY A 9 1.877 -0.153 -3.520 1.00 64.53 C ATOM 95 O GLY A 9 0.868 0.401 -3.051 1.00 32.42 O ATOM 0 H GLY A 9 3.388 -2.746 -3.859 1.00 51.04 H new ATOM 0 HA2 GLY A 9 2.321 -1.318 -5.288 1.00 33.23 H new ATOM 0 HA3 GLY A 9 0.782 -1.711 -4.547 1.00 33.23 H new ATOM 99 N CYS A 10 3.104 0.191 -3.136 1.00 34.20 N ATOM 100 CA CYS A 10 3.376 1.384 -2.365 1.00 12.23 C ATOM 101 C CYS A 10 4.808 1.894 -2.570 1.00 50.22 C ATOM 102 O CYS A 10 5.744 1.107 -2.481 1.00 74.10 O ATOM 103 CB CYS A 10 3.213 1.053 -0.877 1.00 43.20 C ATOM 104 SG CYS A 10 1.806 0.062 -0.302 1.00 3.20 S ATOM 0 H CYS A 10 3.935 -0.357 -3.356 1.00 34.20 H new ATOM 0 HA CYS A 10 2.680 2.155 -2.696 1.00 12.23 H new ATOM 0 HB2 CYS A 10 4.120 0.537 -0.561 1.00 43.20 H new ATOM 0 HB3 CYS A 10 3.181 2.000 -0.339 1.00 43.20 H new ATOM 109 N ALA A 11 4.986 3.206 -2.743 1.00 11.40 N ATOM 110 CA ALA A 11 6.305 3.818 -2.896 1.00 64.24 C ATOM 111 C ALA A 11 7.044 3.739 -1.543 1.00 72.45 C ATOM 112 O ALA A 11 6.526 3.149 -0.585 1.00 42.01 O ATOM 113 CB ALA A 11 6.197 5.258 -3.417 1.00 32.00 C ATOM 0 H ALA A 11 4.216 3.874 -2.781 1.00 11.40 H new ATOM 0 HA ALA A 11 6.880 3.272 -3.644 1.00 64.24 H new ATOM 0 HB1 ALA A 11 7.195 5.684 -3.519 1.00 32.00 H new ATOM 0 HB2 ALA A 11 5.701 5.257 -4.388 1.00 32.00 H new ATOM 0 HB3 ALA A 11 5.618 5.857 -2.714 1.00 32.00 H new ATOM 119 N VAL A 12 8.228 4.346 -1.435 1.00 74.25 N ATOM 120 CA VAL A 12 9.029 4.328 -0.215 1.00 74.52 C ATOM 121 C VAL A 12 9.242 5.772 0.298 1.00 72.43 C ATOM 122 O VAL A 12 10.119 6.473 -0.212 1.00 22.31 O ATOM 123 CB VAL A 12 10.330 3.534 -0.456 1.00 41.45 C ATOM 124 CG1 VAL A 12 11.070 3.317 0.870 1.00 21.11 C ATOM 125 CG2 VAL A 12 10.058 2.145 -1.074 1.00 42.15 C ATOM 0 H VAL A 12 8.659 4.867 -2.199 1.00 74.25 H new ATOM 0 HA VAL A 12 8.505 3.805 0.586 1.00 74.52 H new ATOM 0 HB VAL A 12 10.930 4.123 -1.150 1.00 41.45 H new ATOM 0 HG11 VAL A 12 11.986 2.756 0.688 1.00 21.11 H new ATOM 0 HG12 VAL A 12 11.318 4.283 1.311 1.00 21.11 H new ATOM 0 HG13 VAL A 12 10.433 2.758 1.555 1.00 21.11 H new ATOM 0 HG21 VAL A 12 11.003 1.623 -1.226 1.00 42.15 H new ATOM 0 HG22 VAL A 12 9.427 1.565 -0.401 1.00 42.15 H new ATOM 0 HG23 VAL A 12 9.552 2.266 -2.032 1.00 42.15 H new ATOM 135 N PRO A 13 8.457 6.252 1.285 1.00 71.25 N ATOM 136 CA PRO A 13 7.370 5.551 1.952 1.00 61.34 C ATOM 137 C PRO A 13 6.124 5.584 1.056 1.00 53.34 C ATOM 138 O PRO A 13 6.074 6.286 0.040 1.00 23.13 O ATOM 139 CB PRO A 13 7.178 6.312 3.264 1.00 74.43 C ATOM 140 CG PRO A 13 7.462 7.757 2.877 1.00 70.32 C ATOM 141 CD PRO A 13 8.563 7.600 1.831 1.00 54.33 C ATOM 0 HA PRO A 13 7.570 4.497 2.146 1.00 61.34 H new ATOM 0 HB2 PRO A 13 6.167 6.192 3.654 1.00 74.43 H new ATOM 0 HB3 PRO A 13 7.862 5.961 4.036 1.00 74.43 H new ATOM 0 HG2 PRO A 13 6.580 8.250 2.469 1.00 70.32 H new ATOM 0 HG3 PRO A 13 7.792 8.350 3.730 1.00 70.32 H new ATOM 0 HD2 PRO A 13 8.451 8.344 1.042 1.00 54.33 H new ATOM 0 HD3 PRO A 13 9.544 7.756 2.280 1.00 54.33 H new ATOM 149 N CYS A 14 5.090 4.844 1.455 1.00 64.14 N ATOM 150 CA CYS A 14 3.829 4.743 0.738 1.00 52.43 C ATOM 151 C CYS A 14 3.268 6.149 0.424 1.00 52.03 C ATOM 152 O CYS A 14 3.215 6.981 1.334 1.00 65.25 O ATOM 153 CB CYS A 14 2.884 3.912 1.613 1.00 32.40 C ATOM 154 SG CYS A 14 1.311 3.388 0.878 1.00 33.55 S ATOM 0 H CYS A 14 5.111 4.286 2.308 1.00 64.14 H new ATOM 0 HA CYS A 14 3.955 4.253 -0.228 1.00 52.43 H new ATOM 0 HB2 CYS A 14 3.420 3.019 1.934 1.00 32.40 H new ATOM 0 HB3 CYS A 14 2.661 4.489 2.510 1.00 32.40 H new ATOM 159 N PRO A 15 2.787 6.413 -0.810 1.00 10.30 N ATOM 160 CA PRO A 15 2.260 7.727 -1.180 1.00 31.34 C ATOM 161 C PRO A 15 0.951 8.050 -0.464 1.00 13.35 C ATOM 162 O PRO A 15 0.649 9.213 -0.201 1.00 21.44 O ATOM 163 CB PRO A 15 2.070 7.684 -2.699 1.00 13.44 C ATOM 164 CG PRO A 15 1.877 6.206 -3.010 1.00 33.50 C ATOM 165 CD PRO A 15 2.773 5.535 -1.972 1.00 12.33 C ATOM 0 HA PRO A 15 2.948 8.518 -0.881 1.00 31.34 H new ATOM 0 HB2 PRO A 15 1.206 8.272 -3.009 1.00 13.44 H new ATOM 0 HB3 PRO A 15 2.936 8.091 -3.220 1.00 13.44 H new ATOM 0 HG2 PRO A 15 0.836 5.901 -2.906 1.00 33.50 H new ATOM 0 HG3 PRO A 15 2.181 5.962 -4.028 1.00 33.50 H new ATOM 0 HD2 PRO A 15 2.391 4.549 -1.709 1.00 12.33 H new ATOM 0 HD3 PRO A 15 3.780 5.392 -2.363 1.00 12.33 H new ATOM 173 N GLY A 16 0.171 7.014 -0.158 1.00 42.15 N ATOM 174 CA GLY A 16 -1.102 7.082 0.530 1.00 33.13 C ATOM 175 C GLY A 16 -2.290 7.422 -0.362 1.00 72.24 C ATOM 176 O GLY A 16 -3.362 6.850 -0.153 1.00 75.02 O ATOM 0 H GLY A 16 0.431 6.058 -0.399 1.00 42.15 H new ATOM 0 HA2 GLY A 16 -1.290 6.123 1.013 1.00 33.13 H new ATOM 0 HA3 GLY A 16 -1.033 7.829 1.321 1.00 33.13 H new ATOM 180 N GLY A 17 -2.109 8.282 -1.363 1.00 61.11 N ATOM 181 CA GLY A 17 -3.164 8.689 -2.279 1.00 22.31 C ATOM 182 C GLY A 17 -3.434 7.650 -3.363 1.00 62.00 C ATOM 183 O GLY A 17 -3.288 6.447 -3.129 1.00 52.13 O ATOM 0 H GLY A 17 -1.209 8.720 -1.560 1.00 61.11 H new ATOM 0 HA2 GLY A 17 -4.080 8.867 -1.716 1.00 22.31 H new ATOM 0 HA3 GLY A 17 -2.889 9.634 -2.747 1.00 22.31 H new ATOM 187 N THR A 18 -3.837 8.133 -4.542 1.00 62.30 N ATOM 188 CA THR A 18 -4.171 7.378 -5.753 1.00 61.02 C ATOM 189 C THR A 18 -3.214 6.207 -6.017 1.00 41.42 C ATOM 190 O THR A 18 -3.644 5.128 -6.438 1.00 73.12 O ATOM 191 CB THR A 18 -4.223 8.348 -6.953 1.00 21.03 C ATOM 192 OG1 THR A 18 -3.034 9.121 -7.015 1.00 62.12 O ATOM 193 CG2 THR A 18 -5.412 9.307 -6.846 1.00 54.51 C ATOM 0 H THR A 18 -3.946 9.137 -4.685 1.00 62.30 H new ATOM 0 HA THR A 18 -5.150 6.922 -5.606 1.00 61.02 H new ATOM 0 HB THR A 18 -4.329 7.741 -7.852 1.00 21.03 H new ATOM 0 HG1 THR A 18 -3.080 9.730 -7.781 1.00 62.12 H new ATOM 0 HG21 THR A 18 -5.419 9.976 -7.707 1.00 54.51 H new ATOM 0 HG22 THR A 18 -6.340 8.735 -6.824 1.00 54.51 H new ATOM 0 HG23 THR A 18 -5.325 9.894 -5.931 1.00 54.51 H new ATOM 201 N GLY A 19 -1.927 6.401 -5.726 1.00 53.25 N ATOM 202 CA GLY A 19 -0.868 5.433 -5.903 1.00 64.43 C ATOM 203 C GLY A 19 -0.830 4.324 -4.859 1.00 4.51 C ATOM 204 O GLY A 19 0.228 3.712 -4.711 1.00 44.04 O ATOM 0 H GLY A 19 -1.589 7.284 -5.342 1.00 53.25 H new ATOM 0 HA2 GLY A 19 -0.971 4.980 -6.889 1.00 64.43 H new ATOM 0 HA3 GLY A 19 0.088 5.956 -5.891 1.00 64.43 H new ATOM 208 N CYS A 20 -1.888 4.078 -4.072 1.00 52.13 N ATOM 209 CA CYS A 20 -1.871 3.012 -3.094 1.00 1.33 C ATOM 210 C CYS A 20 -3.078 2.102 -3.252 1.00 1.53 C ATOM 211 O CYS A 20 -4.162 2.527 -3.641 1.00 72.04 O ATOM 212 CB CYS A 20 -1.892 3.582 -1.679 1.00 50.24 C ATOM 213 SG CYS A 20 -1.581 2.303 -0.440 1.00 23.40 S ATOM 0 H CYS A 20 -2.758 4.609 -4.103 1.00 52.13 H new ATOM 0 HA CYS A 20 -0.957 2.441 -3.259 1.00 1.33 H new ATOM 0 HB2 CYS A 20 -1.139 4.365 -1.591 1.00 50.24 H new ATOM 0 HB3 CYS A 20 -2.859 4.047 -1.488 1.00 50.24 H new ATOM 218 N ARG A 21 -2.887 0.874 -2.771 1.00 34.33 N ATOM 219 CA ARG A 21 -3.891 -0.190 -2.774 1.00 30.33 C ATOM 220 C ARG A 21 -4.006 -0.874 -1.401 1.00 23.43 C ATOM 221 O ARG A 21 -4.565 -1.960 -1.317 1.00 34.22 O ATOM 222 CB ARG A 21 -3.489 -1.176 -3.893 1.00 13.32 C ATOM 223 CG ARG A 21 -3.930 -0.714 -5.292 1.00 53.12 C ATOM 224 CD ARG A 21 -5.325 -1.261 -5.611 1.00 43.25 C ATOM 225 NE ARG A 21 -5.733 -1.017 -6.999 1.00 23.24 N ATOM 226 CZ ARG A 21 -5.332 -1.681 -8.090 1.00 73.12 C ATOM 227 NH1 ARG A 21 -4.320 -2.551 -8.050 1.00 20.24 N ATOM 228 NH2 ARG A 21 -5.962 -1.446 -9.229 1.00 53.25 N ATOM 0 H ARG A 21 -2.002 0.583 -2.356 1.00 34.33 H new ATOM 0 HA ARG A 21 -4.884 0.215 -2.968 1.00 30.33 H new ATOM 0 HB2 ARG A 21 -2.407 -1.305 -3.884 1.00 13.32 H new ATOM 0 HB3 ARG A 21 -3.928 -2.152 -3.684 1.00 13.32 H new ATOM 0 HG2 ARG A 21 -3.938 0.375 -5.338 1.00 53.12 H new ATOM 0 HG3 ARG A 21 -3.216 -1.059 -6.040 1.00 53.12 H new ATOM 0 HD2 ARG A 21 -5.342 -2.333 -5.416 1.00 43.25 H new ATOM 0 HD3 ARG A 21 -6.051 -0.803 -4.939 1.00 43.25 H new ATOM 0 HE ARG A 21 -6.396 -0.257 -7.149 1.00 23.24 H new ATOM 0 HH11 ARG A 21 -3.831 -2.724 -7.172 1.00 20.24 H new ATOM 0 HH12 ARG A 21 -4.036 -3.043 -8.897 1.00 20.24 H new ATOM 0 HH21 ARG A 21 -6.730 -0.775 -9.258 1.00 53.25 H new ATOM 0 HH22 ARG A 21 -5.680 -1.936 -10.078 1.00 53.25 H new ATOM 242 N CYS A 22 -3.408 -0.308 -0.336 1.00 33.14 N ATOM 243 CA CYS A 22 -3.403 -0.881 1.021 1.00 51.11 C ATOM 244 C CYS A 22 -4.828 -1.081 1.546 1.00 45.44 C ATOM 245 O CYS A 22 -5.050 -1.953 2.383 1.00 72.35 O ATOM 246 CB CYS A 22 -2.573 -0.078 2.067 1.00 13.44 C ATOM 247 SG CYS A 22 -0.719 0.042 2.078 1.00 3.42 S ATOM 0 H CYS A 22 -2.905 0.577 -0.397 1.00 33.14 H new ATOM 0 HA CYS A 22 -2.904 -1.843 0.906 1.00 51.11 H new ATOM 0 HB2 CYS A 22 -2.941 0.947 2.020 1.00 13.44 H new ATOM 0 HB3 CYS A 22 -2.855 -0.474 3.043 1.00 13.44 H new ATOM 252 N THR A 23 -5.774 -0.268 1.081 1.00 44.43 N ATOM 253 CA THR A 23 -7.160 -0.365 1.477 1.00 1.32 C ATOM 254 C THR A 23 -7.739 -1.667 0.908 1.00 11.11 C ATOM 255 O THR A 23 -7.905 -1.796 -0.311 1.00 62.45 O ATOM 256 CB THR A 23 -7.890 0.927 1.060 1.00 24.33 C ATOM 257 OG1 THR A 23 -9.233 0.895 1.487 1.00 71.03 O ATOM 258 CG2 THR A 23 -7.842 1.304 -0.427 1.00 32.03 C ATOM 0 H THR A 23 -5.589 0.480 0.413 1.00 44.43 H new ATOM 0 HA THR A 23 -7.288 -0.432 2.557 1.00 1.32 H new ATOM 0 HB THR A 23 -7.321 1.709 1.563 1.00 24.33 H new ATOM 0 HG1 THR A 23 -9.682 1.723 1.216 1.00 71.03 H new ATOM 0 HG21 THR A 23 -8.393 2.231 -0.585 1.00 32.03 H new ATOM 0 HG22 THR A 23 -6.805 1.441 -0.734 1.00 32.03 H new ATOM 0 HG23 THR A 23 -8.294 0.508 -1.019 1.00 32.03 H new ATOM 266 N SER A 24 -7.971 -2.656 1.773 1.00 25.33 N ATOM 267 CA SER A 24 -8.545 -3.941 1.403 1.00 13.35 C ATOM 268 C SER A 24 -10.028 -3.743 1.057 1.00 52.31 C ATOM 269 O SER A 24 -10.542 -2.621 1.133 1.00 1.33 O ATOM 270 CB SER A 24 -8.312 -4.953 2.539 1.00 43.20 C ATOM 271 OG SER A 24 -8.402 -4.382 3.840 1.00 41.14 O ATOM 0 H SER A 24 -7.759 -2.580 2.768 1.00 25.33 H new ATOM 0 HA SER A 24 -8.060 -4.350 0.517 1.00 13.35 H new ATOM 0 HB2 SER A 24 -9.043 -5.757 2.453 1.00 43.20 H new ATOM 0 HB3 SER A 24 -7.327 -5.403 2.417 1.00 43.20 H new ATOM 0 HG SER A 24 -8.246 -5.077 4.514 1.00 41.14 H new ATOM 277 N ALA A 25 -10.704 -4.802 0.617 1.00 51.21 N ATOM 278 CA ALA A 25 -12.107 -4.798 0.249 1.00 44.52 C ATOM 279 C ALA A 25 -12.834 -5.798 1.138 1.00 40.14 C ATOM 280 O ALA A 25 -13.029 -6.950 0.743 1.00 72.12 O ATOM 281 CB ALA A 25 -12.278 -5.089 -1.247 1.00 21.24 C ATOM 0 H ALA A 25 -10.268 -5.717 0.505 1.00 51.21 H new ATOM 0 HA ALA A 25 -12.546 -3.813 0.409 1.00 44.52 H new ATOM 0 HB1 ALA A 25 -13.338 -5.081 -1.500 1.00 21.24 H new ATOM 0 HB2 ALA A 25 -11.760 -4.325 -1.828 1.00 21.24 H new ATOM 0 HB3 ALA A 25 -11.857 -6.068 -1.478 1.00 21.24 H new ATOM 287 N ARG A 26 -13.258 -5.320 2.311 1.00 22.55 N ATOM 288 CA ARG A 26 -13.978 -6.073 3.333 1.00 1.00 C ATOM 289 C ARG A 26 -13.284 -7.395 3.602 1.00 22.51 C ATOM 290 O ARG A 26 -13.773 -8.471 3.198 1.00 63.50 O ATOM 291 CB ARG A 26 -15.448 -6.193 2.915 1.00 44.05 C ATOM 292 CG ARG A 26 -16.377 -6.725 4.016 1.00 61.04 C ATOM 293 CD ARG A 26 -17.767 -6.728 3.386 1.00 14.01 C ATOM 294 NE ARG A 26 -18.861 -7.060 4.305 1.00 30.34 N ATOM 295 CZ ARG A 26 -20.146 -6.897 3.977 1.00 14.21 C ATOM 296 NH1 ARG A 26 -20.482 -6.557 2.735 1.00 32.25 N ATOM 297 NH2 ARG A 26 -21.113 -7.100 4.860 1.00 61.00 N ATOM 0 H ARG A 26 -13.099 -4.350 2.584 1.00 22.55 H new ATOM 0 HA ARG A 26 -13.968 -5.551 4.290 1.00 1.00 H new ATOM 0 HB2 ARG A 26 -15.804 -5.213 2.597 1.00 44.05 H new ATOM 0 HB3 ARG A 26 -15.515 -6.852 2.050 1.00 44.05 H new ATOM 0 HG2 ARG A 26 -16.084 -7.726 4.331 1.00 61.04 H new ATOM 0 HG3 ARG A 26 -16.345 -6.090 4.901 1.00 61.04 H new ATOM 0 HD2 ARG A 26 -17.958 -5.744 2.958 1.00 14.01 H new ATOM 0 HD3 ARG A 26 -17.775 -7.441 2.562 1.00 14.01 H new ATOM 0 HE ARG A 26 -18.632 -7.429 5.228 1.00 30.34 H new ATOM 0 HH11 ARG A 26 -19.758 -6.420 2.030 1.00 32.25 H new ATOM 0 HH12 ARG A 26 -21.464 -6.433 2.488 1.00 32.25 H new ATOM 0 HH21 ARG A 26 -20.883 -7.386 5.812 1.00 61.00 H new ATOM 0 HH22 ARG A 26 -22.087 -6.970 4.588 1.00 61.00 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.213 1.350 0.625 1.00 73.15 ZN HETATM 313 ZN ZN A 120 0.963 -1.276 1.607 1.00 1.44 ZN