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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -171:sc=-0.00322 (180deg=-0.0697) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.022 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -38:sc= 0.631 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.166 6.638 -11.355 1.00 32.21 N ATOM 2 CA GLY A 1 1.241 5.780 -10.157 1.00 61.23 C ATOM 3 C GLY A 1 1.772 6.540 -8.949 1.00 74.13 C ATOM 4 O GLY A 1 2.915 6.983 -8.955 1.00 40.11 O ATOM 0 H1 GLY A 1 0.800 6.085 -12.156 1.00 32.21 H new ATOM 0 H2 GLY A 1 0.530 7.440 -11.169 1.00 32.21 H new ATOM 0 H3 GLY A 1 2.115 6.995 -11.586 1.00 32.21 H new ATOM 0 HA2 GLY A 1 0.251 5.384 -9.931 1.00 61.23 H new ATOM 0 HA3 GLY A 1 1.887 4.926 -10.362 1.00 61.23 H new ATOM 8 N SER A 2 0.965 6.644 -7.887 1.00 60.24 N ATOM 9 CA SER A 2 1.256 7.339 -6.636 1.00 34.43 C ATOM 10 C SER A 2 2.606 6.960 -5.995 1.00 22.34 C ATOM 11 O SER A 2 3.565 7.730 -6.071 1.00 52.11 O ATOM 12 CB SER A 2 0.060 7.136 -5.686 1.00 42.03 C ATOM 13 OG SER A 2 0.150 7.998 -4.576 1.00 5.12 O ATOM 0 H SER A 2 0.038 6.219 -7.881 1.00 60.24 H new ATOM 0 HA SER A 2 1.380 8.400 -6.854 1.00 34.43 H new ATOM 0 HB2 SER A 2 -0.871 7.322 -6.222 1.00 42.03 H new ATOM 0 HB3 SER A 2 0.031 6.101 -5.346 1.00 42.03 H new ATOM 0 HG SER A 2 -0.620 7.854 -3.987 1.00 5.12 H new ATOM 19 N GLY A 3 2.698 5.825 -5.299 1.00 0.32 N ATOM 20 CA GLY A 3 3.894 5.324 -4.621 1.00 64.23 C ATOM 21 C GLY A 3 3.515 4.652 -3.302 1.00 73.40 C ATOM 22 O GLY A 3 2.400 4.829 -2.803 1.00 12.24 O ATOM 0 H GLY A 3 1.900 5.200 -5.188 1.00 0.32 H new ATOM 0 HA2 GLY A 3 4.413 4.612 -5.263 1.00 64.23 H new ATOM 0 HA3 GLY A 3 4.585 6.146 -4.433 1.00 64.23 H new ATOM 26 N CYS A 4 4.406 3.833 -2.739 1.00 20.12 N ATOM 27 CA CYS A 4 4.224 3.110 -1.482 1.00 33.02 C ATOM 28 C CYS A 4 5.571 2.814 -0.827 1.00 72.22 C ATOM 29 O CYS A 4 6.616 3.012 -1.439 1.00 60.35 O ATOM 30 CB CYS A 4 3.473 1.804 -1.754 1.00 71.10 C ATOM 31 SG CYS A 4 1.689 2.019 -2.067 1.00 42.11 S ATOM 0 H CYS A 4 5.313 3.649 -3.167 1.00 20.12 H new ATOM 0 HA CYS A 4 3.644 3.730 -0.798 1.00 33.02 H new ATOM 0 HB2 CYS A 4 3.925 1.311 -2.615 1.00 71.10 H new ATOM 0 HB3 CYS A 4 3.603 1.139 -0.901 1.00 71.10 H new ATOM 36 N ASP A 5 5.513 2.279 0.391 1.00 42.11 N ATOM 37 CA ASP A 5 6.618 1.893 1.253 1.00 23.23 C ATOM 38 C ASP A 5 6.105 0.651 1.981 1.00 73.53 C ATOM 39 O ASP A 5 4.892 0.379 1.933 1.00 61.20 O ATOM 40 CB ASP A 5 6.935 3.004 2.271 1.00 4.51 C ATOM 41 CG ASP A 5 6.700 4.410 1.723 1.00 31.23 C ATOM 42 OD1 ASP A 5 7.503 4.919 0.915 1.00 23.52 O ATOM 43 OD2 ASP A 5 5.631 4.991 2.024 1.00 62.12 O ATOM 0 H ASP A 5 4.614 2.090 0.833 1.00 42.11 H new ATOM 0 HA ASP A 5 7.535 1.713 0.692 1.00 23.23 H new ATOM 0 HB2 ASP A 5 6.319 2.860 3.159 1.00 4.51 H new ATOM 0 HB3 ASP A 5 7.975 2.913 2.586 1.00 4.51 H new ATOM 48 N ASP A 6 6.975 -0.090 2.661 1.00 74.33 N ATOM 49 CA ASP A 6 6.550 -1.289 3.385 1.00 54.00 C ATOM 50 C ASP A 6 5.663 -0.917 4.570 1.00 65.54 C ATOM 51 O ASP A 6 4.597 -1.510 4.765 1.00 51.55 O ATOM 52 CB ASP A 6 7.736 -2.103 3.894 1.00 54.40 C ATOM 53 CG ASP A 6 7.206 -3.350 4.601 1.00 2.24 C ATOM 54 OD1 ASP A 6 6.699 -4.280 3.933 1.00 73.55 O ATOM 55 OD2 ASP A 6 7.174 -3.347 5.851 1.00 74.12 O ATOM 0 H ASP A 6 7.972 0.115 2.727 1.00 74.33 H new ATOM 0 HA ASP A 6 5.990 -1.899 2.676 1.00 54.00 H new ATOM 0 HB2 ASP A 6 8.384 -2.386 3.065 1.00 54.40 H new ATOM 0 HB3 ASP A 6 8.337 -1.506 4.580 1.00 54.40 H new ATOM 60 N LYS A 7 6.077 0.118 5.311 1.00 13.40 N ATOM 61 CA LYS A 7 5.397 0.641 6.497 1.00 51.20 C ATOM 62 C LYS A 7 3.977 1.072 6.170 1.00 4.00 C ATOM 63 O LYS A 7 3.130 1.122 7.059 1.00 3.51 O ATOM 64 CB LYS A 7 6.162 1.851 7.061 1.00 12.20 C ATOM 65 CG LYS A 7 7.571 1.559 7.607 1.00 73.10 C ATOM 66 CD LYS A 7 7.573 1.074 9.067 1.00 53.53 C ATOM 67 CE LYS A 7 7.177 2.155 10.086 1.00 53.23 C ATOM 68 NZ LYS A 7 8.124 3.288 10.110 1.00 11.32 N ATOM 0 H LYS A 7 6.929 0.633 5.090 1.00 13.40 H new ATOM 0 HA LYS A 7 5.366 -0.159 7.237 1.00 51.20 H new ATOM 0 HB2 LYS A 7 6.246 2.602 6.275 1.00 12.20 H new ATOM 0 HB3 LYS A 7 5.567 2.292 7.861 1.00 12.20 H new ATOM 0 HG2 LYS A 7 8.046 0.804 6.981 1.00 73.10 H new ATOM 0 HG3 LYS A 7 8.176 2.462 7.531 1.00 73.10 H new ATOM 0 HD2 LYS A 7 6.887 0.232 9.160 1.00 53.53 H new ATOM 0 HD3 LYS A 7 8.568 0.703 9.314 1.00 53.53 H new ATOM 0 HE2 LYS A 7 6.180 2.525 9.848 1.00 53.23 H new ATOM 0 HE3 LYS A 7 7.123 1.710 11.080 1.00 53.23 H new ATOM 0 HZ1 LYS A 7 7.900 3.911 10.912 1.00 11.32 H new ATOM 0 HZ2 LYS A 7 9.094 2.927 10.212 1.00 11.32 H new ATOM 0 HZ3 LYS A 7 8.046 3.825 9.223 1.00 11.32 H new ATOM 82 N CYS A 8 3.685 1.390 4.905 1.00 21.54 N ATOM 83 CA CYS A 8 2.347 1.796 4.537 1.00 12.14 C ATOM 84 C CYS A 8 1.377 0.613 4.554 1.00 24.33 C ATOM 85 O CYS A 8 0.172 0.840 4.544 1.00 54.44 O ATOM 86 CB CYS A 8 2.362 2.471 3.165 1.00 1.41 C ATOM 87 SG CYS A 8 2.078 1.433 1.712 1.00 1.34 S ATOM 0 H CYS A 8 4.355 1.371 4.136 1.00 21.54 H new ATOM 0 HA CYS A 8 1.994 2.514 5.277 1.00 12.14 H new ATOM 0 HB2 CYS A 8 1.605 3.255 3.169 1.00 1.41 H new ATOM 0 HB3 CYS A 8 3.328 2.961 3.043 1.00 1.41 H new ATOM 92 N GLY A 9 1.868 -0.628 4.497 1.00 63.20 N ATOM 93 CA GLY A 9 1.048 -1.831 4.474 1.00 23.40 C ATOM 94 C GLY A 9 1.040 -2.479 3.085 1.00 41.35 C ATOM 95 O GLY A 9 0.064 -3.137 2.718 1.00 52.53 O ATOM 0 H GLY A 9 2.869 -0.823 4.465 1.00 63.20 H new ATOM 0 HA2 GLY A 9 1.425 -2.544 5.207 1.00 23.40 H new ATOM 0 HA3 GLY A 9 0.028 -1.583 4.767 1.00 23.40 H new ATOM 99 N CYS A 10 2.028 -2.191 2.221 1.00 60.11 N ATOM 100 CA CYS A 10 2.099 -2.809 0.900 1.00 15.55 C ATOM 101 C CYS A 10 3.424 -3.552 0.756 1.00 40.10 C ATOM 102 O CYS A 10 4.411 -3.104 1.325 1.00 22.01 O ATOM 103 CB CYS A 10 1.994 -1.826 -0.255 1.00 60.41 C ATOM 104 SG CYS A 10 0.595 -0.701 -0.419 1.00 14.45 S ATOM 0 H CYS A 10 2.783 -1.535 2.419 1.00 60.11 H new ATOM 0 HA CYS A 10 1.239 -3.477 0.842 1.00 15.55 H new ATOM 0 HB2 CYS A 10 2.893 -1.210 -0.228 1.00 60.41 H new ATOM 0 HB3 CYS A 10 2.037 -2.412 -1.173 1.00 60.41 H new ATOM 109 N ALA A 11 3.449 -4.564 -0.118 1.00 22.01 N ATOM 110 CA ALA A 11 4.613 -5.395 -0.409 1.00 5.20 C ATOM 111 C ALA A 11 5.838 -4.593 -0.865 1.00 22.42 C ATOM 112 O ALA A 11 5.739 -3.409 -1.213 1.00 61.24 O ATOM 113 CB ALA A 11 4.244 -6.404 -1.502 1.00 33.41 C ATOM 0 H ALA A 11 2.628 -4.833 -0.659 1.00 22.01 H new ATOM 0 HA ALA A 11 4.888 -5.893 0.521 1.00 5.20 H new ATOM 0 HB1 ALA A 11 5.108 -7.030 -1.726 1.00 33.41 H new ATOM 0 HB2 ALA A 11 3.422 -7.031 -1.156 1.00 33.41 H new ATOM 0 HB3 ALA A 11 3.939 -5.870 -2.402 1.00 33.41 H new ATOM 119 N VAL A 12 6.971 -5.293 -0.947 1.00 64.40 N ATOM 120 CA VAL A 12 8.264 -4.765 -1.345 1.00 44.32 C ATOM 121 C VAL A 12 8.796 -5.565 -2.545 1.00 1.34 C ATOM 122 O VAL A 12 9.300 -6.667 -2.337 1.00 41.11 O ATOM 123 CB VAL A 12 9.243 -4.796 -0.150 1.00 33.01 C ATOM 124 CG1 VAL A 12 10.600 -4.185 -0.532 1.00 41.40 C ATOM 125 CG2 VAL A 12 8.672 -4.029 1.050 1.00 51.11 C ATOM 0 H VAL A 12 7.007 -6.288 -0.726 1.00 64.40 H new ATOM 0 HA VAL A 12 8.161 -3.724 -1.652 1.00 44.32 H new ATOM 0 HB VAL A 12 9.383 -5.842 0.123 1.00 33.01 H new ATOM 0 HG11 VAL A 12 11.270 -4.220 0.327 1.00 41.40 H new ATOM 0 HG12 VAL A 12 11.036 -4.752 -1.355 1.00 41.40 H new ATOM 0 HG13 VAL A 12 10.459 -3.149 -0.840 1.00 41.40 H new ATOM 0 HG21 VAL A 12 9.381 -4.067 1.877 1.00 51.11 H new ATOM 0 HG22 VAL A 12 8.498 -2.990 0.769 1.00 51.11 H new ATOM 0 HG23 VAL A 12 7.731 -4.484 1.358 1.00 51.11 H new ATOM 135 N PRO A 13 8.681 -5.072 -3.790 1.00 2.22 N ATOM 136 CA PRO A 13 8.051 -3.812 -4.160 1.00 74.01 C ATOM 137 C PRO A 13 6.535 -4.040 -4.183 1.00 41.22 C ATOM 138 O PRO A 13 6.061 -5.179 -4.211 1.00 63.55 O ATOM 139 CB PRO A 13 8.599 -3.498 -5.547 1.00 43.11 C ATOM 140 CG PRO A 13 8.765 -4.882 -6.166 1.00 14.21 C ATOM 141 CD PRO A 13 9.147 -5.768 -4.981 1.00 31.51 C ATOM 0 HA PRO A 13 8.252 -2.988 -3.475 1.00 74.01 H new ATOM 0 HB2 PRO A 13 7.912 -2.877 -6.122 1.00 43.11 H new ATOM 0 HB3 PRO A 13 9.546 -2.962 -5.496 1.00 43.11 H new ATOM 0 HG2 PRO A 13 7.844 -5.222 -6.639 1.00 14.21 H new ATOM 0 HG3 PRO A 13 9.538 -4.886 -6.934 1.00 14.21 H new ATOM 0 HD2 PRO A 13 8.684 -6.751 -5.064 1.00 31.51 H new ATOM 0 HD3 PRO A 13 10.225 -5.926 -4.944 1.00 31.51 H new ATOM 149 N CYS A 14 5.740 -2.972 -4.153 1.00 21.43 N ATOM 150 CA CYS A 14 4.286 -3.105 -4.175 1.00 63.51 C ATOM 151 C CYS A 14 3.862 -3.330 -5.632 1.00 45.32 C ATOM 152 O CYS A 14 4.311 -2.561 -6.482 1.00 43.30 O ATOM 153 CB CYS A 14 3.669 -1.838 -3.584 1.00 74.00 C ATOM 154 SG CYS A 14 1.850 -1.745 -3.589 1.00 73.14 S ATOM 0 H CYS A 14 6.077 -2.010 -4.114 1.00 21.43 H new ATOM 0 HA CYS A 14 3.942 -3.949 -3.577 1.00 63.51 H new ATOM 0 HB2 CYS A 14 4.013 -1.738 -2.555 1.00 74.00 H new ATOM 0 HB3 CYS A 14 4.056 -0.981 -4.134 1.00 74.00 H new ATOM 159 N PRO A 15 3.000 -4.312 -5.956 1.00 20.22 N ATOM 160 CA PRO A 15 2.578 -4.545 -7.336 1.00 24.13 C ATOM 161 C PRO A 15 1.784 -3.337 -7.839 1.00 0.04 C ATOM 162 O PRO A 15 2.034 -2.834 -8.930 1.00 41.04 O ATOM 163 CB PRO A 15 1.776 -5.846 -7.317 1.00 22.33 C ATOM 164 CG PRO A 15 1.288 -5.970 -5.872 1.00 51.44 C ATOM 165 CD PRO A 15 2.387 -5.282 -5.061 1.00 23.52 C ATOM 0 HA PRO A 15 3.412 -4.653 -8.030 1.00 24.13 H new ATOM 0 HB2 PRO A 15 0.941 -5.809 -8.017 1.00 22.33 H new ATOM 0 HB3 PRO A 15 2.393 -6.698 -7.603 1.00 22.33 H new ATOM 0 HG2 PRO A 15 0.322 -5.484 -5.732 1.00 51.44 H new ATOM 0 HG3 PRO A 15 1.166 -7.013 -5.578 1.00 51.44 H new ATOM 0 HD2 PRO A 15 1.973 -4.792 -4.180 1.00 23.52 H new ATOM 0 HD3 PRO A 15 3.122 -6.005 -4.708 1.00 23.52 H new ATOM 173 N GLY A 16 0.862 -2.828 -7.018 1.00 13.24 N ATOM 174 CA GLY A 16 0.051 -1.662 -7.338 1.00 13.23 C ATOM 175 C GLY A 16 -1.403 -1.955 -7.677 1.00 2.40 C ATOM 176 O GLY A 16 -2.241 -1.091 -7.423 1.00 11.43 O ATOM 0 H GLY A 16 0.659 -3.224 -6.100 1.00 13.24 H new ATOM 0 HA2 GLY A 16 0.078 -0.977 -6.491 1.00 13.23 H new ATOM 0 HA3 GLY A 16 0.506 -1.144 -8.182 1.00 13.23 H new ATOM 180 N GLY A 17 -1.715 -3.155 -8.156 1.00 31.24 N ATOM 181 CA GLY A 17 -3.062 -3.548 -8.533 1.00 74.11 C ATOM 182 C GLY A 17 -3.880 -4.030 -7.347 1.00 55.22 C ATOM 183 O GLY A 17 -3.755 -3.483 -6.246 1.00 24.11 O ATOM 0 H GLY A 17 -1.024 -3.892 -8.294 1.00 31.24 H new ATOM 0 HA2 GLY A 17 -3.567 -2.702 -8.999 1.00 74.11 H new ATOM 0 HA3 GLY A 17 -3.010 -4.340 -9.281 1.00 74.11 H new ATOM 187 N THR A 18 -4.703 -5.055 -7.578 1.00 3.34 N ATOM 188 CA THR A 18 -5.586 -5.702 -6.613 1.00 14.41 C ATOM 189 C THR A 18 -4.878 -6.132 -5.320 1.00 62.21 C ATOM 190 O THR A 18 -5.546 -6.308 -4.301 1.00 3.52 O ATOM 191 CB THR A 18 -6.291 -6.889 -7.304 1.00 12.44 C ATOM 192 OG1 THR A 18 -5.382 -7.607 -8.118 1.00 63.43 O ATOM 193 CG2 THR A 18 -7.430 -6.406 -8.208 1.00 11.41 C ATOM 0 H THR A 18 -4.773 -5.480 -8.503 1.00 3.34 H new ATOM 0 HA THR A 18 -6.324 -4.968 -6.290 1.00 14.41 H new ATOM 0 HB THR A 18 -6.684 -7.526 -6.512 1.00 12.44 H new ATOM 0 HG1 THR A 18 -5.847 -8.356 -8.546 1.00 63.43 H new ATOM 0 HG21 THR A 18 -7.908 -7.264 -8.681 1.00 11.41 H new ATOM 0 HG22 THR A 18 -8.164 -5.865 -7.611 1.00 11.41 H new ATOM 0 HG23 THR A 18 -7.029 -5.745 -8.976 1.00 11.41 H new ATOM 201 N GLY A 19 -3.551 -6.288 -5.312 1.00 4.24 N ATOM 202 CA GLY A 19 -2.781 -6.671 -4.135 1.00 11.45 C ATOM 203 C GLY A 19 -2.444 -5.458 -3.256 1.00 43.15 C ATOM 204 O GLY A 19 -1.931 -5.588 -2.141 1.00 21.41 O ATOM 0 H GLY A 19 -2.975 -6.148 -6.142 1.00 4.24 H new ATOM 0 HA2 GLY A 19 -3.346 -7.397 -3.551 1.00 11.45 H new ATOM 0 HA3 GLY A 19 -1.859 -7.161 -4.447 1.00 11.45 H new ATOM 208 N CYS A 20 -2.670 -4.235 -3.743 1.00 23.42 N ATOM 209 CA CYS A 20 -2.383 -3.026 -3.000 1.00 32.22 C ATOM 210 C CYS A 20 -3.524 -2.677 -2.047 1.00 70.43 C ATOM 211 O CYS A 20 -4.249 -1.714 -2.293 1.00 34.51 O ATOM 212 CB CYS A 20 -2.053 -1.886 -3.956 1.00 33.34 C ATOM 213 SG CYS A 20 -1.421 -0.438 -3.082 1.00 75.14 S ATOM 0 H CYS A 20 -3.060 -4.065 -4.670 1.00 23.42 H new ATOM 0 HA CYS A 20 -1.505 -3.197 -2.378 1.00 32.22 H new ATOM 0 HB2 CYS A 20 -1.313 -2.223 -4.682 1.00 33.34 H new ATOM 0 HB3 CYS A 20 -2.947 -1.611 -4.516 1.00 33.34 H new ATOM 218 N ARG A 21 -3.568 -3.339 -0.884 1.00 71.31 N ATOM 219 CA ARG A 21 -4.613 -3.124 0.145 1.00 12.13 C ATOM 220 C ARG A 21 -4.607 -1.738 0.823 1.00 25.42 C ATOM 221 O ARG A 21 -5.242 -1.517 1.846 1.00 51.44 O ATOM 222 CB ARG A 21 -4.661 -4.281 1.163 1.00 63.43 C ATOM 223 CG ARG A 21 -3.377 -4.610 1.945 1.00 33.41 C ATOM 224 CD ARG A 21 -2.726 -5.907 1.448 1.00 23.30 C ATOM 225 NE ARG A 21 -1.710 -6.416 2.384 1.00 31.15 N ATOM 226 CZ ARG A 21 -1.189 -7.652 2.362 1.00 13.31 C ATOM 227 NH1 ARG A 21 -1.491 -8.526 1.404 1.00 1.33 N ATOM 228 NH2 ARG A 21 -0.318 -8.011 3.289 1.00 72.34 N ATOM 0 H ARG A 21 -2.879 -4.044 -0.622 1.00 71.31 H new ATOM 0 HA ARG A 21 -5.548 -3.128 -0.415 1.00 12.13 H new ATOM 0 HB2 ARG A 21 -5.444 -4.056 1.887 1.00 63.43 H new ATOM 0 HB3 ARG A 21 -4.968 -5.181 0.631 1.00 63.43 H new ATOM 0 HG2 ARG A 21 -2.670 -3.787 1.846 1.00 33.41 H new ATOM 0 HG3 ARG A 21 -3.611 -4.703 3.006 1.00 33.41 H new ATOM 0 HD2 ARG A 21 -3.496 -6.665 1.303 1.00 23.30 H new ATOM 0 HD3 ARG A 21 -2.265 -5.731 0.476 1.00 23.30 H new ATOM 0 HE ARG A 21 -1.376 -5.778 3.106 1.00 31.15 H new ATOM 0 HH11 ARG A 21 -2.136 -8.263 0.658 1.00 1.33 H new ATOM 0 HH12 ARG A 21 -1.078 -9.458 1.416 1.00 1.33 H new ATOM 0 HH21 ARG A 21 -0.045 -7.350 4.016 1.00 72.34 H new ATOM 0 HH22 ARG A 21 0.081 -8.949 3.277 1.00 72.34 H new ATOM 242 N CYS A 22 -3.828 -0.816 0.267 1.00 14.25 N ATOM 243 CA CYS A 22 -3.628 0.556 0.690 1.00 23.10 C ATOM 244 C CYS A 22 -4.898 1.372 0.590 1.00 53.41 C ATOM 245 O CYS A 22 -5.138 2.206 1.457 1.00 72.34 O ATOM 246 CB CYS A 22 -2.594 1.160 -0.260 1.00 71.31 C ATOM 247 SG CYS A 22 -1.572 2.545 0.304 1.00 34.43 S ATOM 0 H CYS A 22 -3.275 -1.034 -0.562 1.00 14.25 H new ATOM 0 HA CYS A 22 -3.308 0.569 1.732 1.00 23.10 H new ATOM 0 HB2 CYS A 22 -1.920 0.358 -0.563 1.00 71.31 H new ATOM 0 HB3 CYS A 22 -3.123 1.487 -1.155 1.00 71.31 H new ATOM 252 N THR A 23 -5.644 1.190 -0.501 1.00 63.53 N ATOM 253 CA THR A 23 -6.889 1.881 -0.786 1.00 25.20 C ATOM 254 C THR A 23 -7.864 1.538 0.346 1.00 24.45 C ATOM 255 O THR A 23 -8.447 0.459 0.393 1.00 52.24 O ATOM 256 CB THR A 23 -7.286 1.553 -2.239 1.00 21.30 C ATOM 257 OG1 THR A 23 -8.415 2.268 -2.686 1.00 0.15 O ATOM 258 CG2 THR A 23 -7.482 0.061 -2.541 1.00 70.44 C ATOM 0 H THR A 23 -5.382 0.531 -1.234 1.00 63.53 H new ATOM 0 HA THR A 23 -6.846 2.970 -0.777 1.00 25.20 H new ATOM 0 HB THR A 23 -6.410 1.882 -2.798 1.00 21.30 H new ATOM 0 HG1 THR A 23 -8.615 2.018 -3.612 1.00 0.15 H new ATOM 0 HG21 THR A 23 -7.759 -0.065 -3.588 1.00 70.44 H new ATOM 0 HG22 THR A 23 -6.553 -0.475 -2.344 1.00 70.44 H new ATOM 0 HG23 THR A 23 -8.273 -0.338 -1.906 1.00 70.44 H new ATOM 266 N SER A 24 -7.913 2.422 1.336 1.00 4.40 N ATOM 267 CA SER A 24 -8.709 2.371 2.550 1.00 64.44 C ATOM 268 C SER A 24 -8.752 3.794 3.119 1.00 71.21 C ATOM 269 O SER A 24 -7.924 4.637 2.727 1.00 33.12 O ATOM 270 CB SER A 24 -8.076 1.368 3.535 1.00 61.43 C ATOM 271 OG SER A 24 -6.656 1.456 3.600 1.00 73.21 O ATOM 0 H SER A 24 -7.344 3.268 1.303 1.00 4.40 H new ATOM 0 HA SER A 24 -9.726 2.029 2.359 1.00 64.44 H new ATOM 0 HB2 SER A 24 -8.489 1.538 4.529 1.00 61.43 H new ATOM 0 HB3 SER A 24 -8.357 0.356 3.242 1.00 61.43 H new ATOM 0 HG SER A 24 -6.298 1.629 2.704 1.00 73.21 H new ATOM 277 N ALA A 25 -9.693 4.064 4.020 1.00 0.44 N ATOM 278 CA ALA A 25 -9.886 5.351 4.675 1.00 3.34 C ATOM 279 C ALA A 25 -9.802 5.153 6.187 1.00 0.43 C ATOM 280 O ALA A 25 -9.873 4.021 6.677 1.00 42.20 O ATOM 281 CB ALA A 25 -11.228 5.964 4.257 1.00 62.51 C ATOM 0 H ALA A 25 -10.368 3.363 4.325 1.00 0.44 H new ATOM 0 HA ALA A 25 -9.105 6.048 4.371 1.00 3.34 H new ATOM 0 HB1 ALA A 25 -11.359 6.925 4.754 1.00 62.51 H new ATOM 0 HB2 ALA A 25 -11.241 6.109 3.177 1.00 62.51 H new ATOM 0 HB3 ALA A 25 -12.039 5.294 4.543 1.00 62.51 H new ATOM 287 N ARG A 26 -9.579 6.240 6.927 1.00 23.45 N ATOM 288 CA ARG A 26 -9.484 6.181 8.381 1.00 75.21 C ATOM 289 C ARG A 26 -10.866 5.984 8.961 1.00 73.11 C ATOM 290 O ARG A 26 -10.952 5.269 9.980 1.00 3.44 O ATOM 291 CB ARG A 26 -8.730 7.384 8.964 1.00 43.13 C ATOM 292 CG ARG A 26 -9.476 8.720 8.944 1.00 52.30 C ATOM 293 CD ARG A 26 -8.532 9.802 9.479 1.00 3.24 C ATOM 294 NE ARG A 26 -9.274 10.980 9.940 1.00 43.11 N ATOM 295 CZ ARG A 26 -9.180 11.582 11.126 1.00 23.00 C ATOM 296 NH1 ARG A 26 -8.251 11.236 12.011 1.00 53.21 N ATOM 297 NH2 ARG A 26 -10.027 12.553 11.415 1.00 72.30 N ATOM 0 H ARG A 26 -9.461 7.175 6.538 1.00 23.45 H new ATOM 0 HA ARG A 26 -8.879 5.321 8.670 1.00 75.21 H new ATOM 0 HB2 ARG A 26 -8.464 7.155 9.996 1.00 43.13 H new ATOM 0 HB3 ARG A 26 -7.797 7.504 8.413 1.00 43.13 H new ATOM 0 HG2 ARG A 26 -9.796 8.962 7.931 1.00 52.30 H new ATOM 0 HG3 ARG A 26 -10.375 8.663 9.557 1.00 52.30 H new ATOM 0 HD2 ARG A 26 -7.941 9.398 10.301 1.00 3.24 H new ATOM 0 HD3 ARG A 26 -7.831 10.095 8.697 1.00 3.24 H new ATOM 0 HE ARG A 26 -9.937 11.384 9.279 1.00 43.11 H new ATOM 0 HH11 ARG A 26 -7.588 10.493 11.790 1.00 53.21 H new ATOM 0 HH12 ARG A 26 -8.201 11.713 12.911 1.00 53.21 H new ATOM 0 HH21 ARG A 26 -10.736 12.830 10.736 1.00 72.30 H new ATOM 0 HH22 ARG A 26 -9.972 13.026 12.317 1.00 72.30 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.711 0.184 -2.687 1.00 42.02 ZN HETATM 313 ZN ZN A 120 0.534 1.762 -0.105 1.00 44.15 ZN