USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=6 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+ -123:sc= 0.103 (180deg=0) USER MOD Single : A 2 SER OG : rot -92:sc= 0.0536 USER MOD Single : A 7 LYS NZ :NH3+ 178:sc= 1.3 (180deg=1.21) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -170:sc= -0.23 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.162 -5.163 11.110 1.00 60.43 N ATOM 2 CA GLY A 1 4.450 -3.812 11.612 1.00 63.02 C ATOM 3 C GLY A 1 3.889 -2.749 10.680 1.00 32.55 C ATOM 4 O GLY A 1 3.323 -3.059 9.631 1.00 21.14 O ATOM 0 H1 GLY A 1 3.639 -5.698 11.832 1.00 60.43 H new ATOM 0 H2 GLY A 1 3.589 -5.097 10.245 1.00 60.43 H new ATOM 0 H3 GLY A 1 5.055 -5.652 10.897 1.00 60.43 H new ATOM 0 HA2 GLY A 1 4.020 -3.691 12.606 1.00 63.02 H new ATOM 0 HA3 GLY A 1 5.527 -3.680 11.712 1.00 63.02 H new ATOM 8 N SER A 2 4.058 -1.478 11.045 1.00 42.44 N ATOM 9 CA SER A 2 3.575 -0.320 10.295 1.00 0.21 C ATOM 10 C SER A 2 4.357 0.018 9.014 1.00 53.44 C ATOM 11 O SER A 2 4.061 1.050 8.400 1.00 12.34 O ATOM 12 CB SER A 2 3.544 0.872 11.260 1.00 72.15 C ATOM 13 OG SER A 2 4.746 0.991 11.998 1.00 63.01 O ATOM 0 H SER A 2 4.551 -1.218 11.899 1.00 42.44 H new ATOM 0 HA SER A 2 2.582 -0.568 9.920 1.00 0.21 H new ATOM 0 HB2 SER A 2 3.373 1.789 10.697 1.00 72.15 H new ATOM 0 HB3 SER A 2 2.706 0.759 11.948 1.00 72.15 H new ATOM 0 HG SER A 2 4.660 0.503 12.844 1.00 63.01 H new ATOM 19 N GLY A 3 5.364 -0.770 8.630 1.00 1.13 N ATOM 20 CA GLY A 3 6.170 -0.549 7.433 1.00 32.31 C ATOM 21 C GLY A 3 5.542 -1.207 6.203 1.00 74.11 C ATOM 22 O GLY A 3 4.496 -1.850 6.306 1.00 60.13 O ATOM 0 H GLY A 3 5.646 -1.597 9.156 1.00 1.13 H new ATOM 0 HA2 GLY A 3 6.278 0.522 7.259 1.00 32.31 H new ATOM 0 HA3 GLY A 3 7.172 -0.949 7.589 1.00 32.31 H new ATOM 26 N CYS A 4 6.136 -1.025 5.021 1.00 64.45 N ATOM 27 CA CYS A 4 5.670 -1.594 3.754 1.00 54.23 C ATOM 28 C CYS A 4 6.807 -1.585 2.738 1.00 64.13 C ATOM 29 O CYS A 4 7.777 -0.840 2.892 1.00 61.45 O ATOM 30 CB CYS A 4 4.499 -0.756 3.226 1.00 33.34 C ATOM 31 SG CYS A 4 3.615 -1.391 1.772 1.00 13.30 S ATOM 0 H CYS A 4 6.979 -0.461 4.916 1.00 64.45 H new ATOM 0 HA CYS A 4 5.342 -2.621 3.913 1.00 54.23 H new ATOM 0 HB2 CYS A 4 3.778 -0.636 4.034 1.00 33.34 H new ATOM 0 HB3 CYS A 4 4.876 0.238 2.985 1.00 33.34 H new ATOM 36 N ASP A 5 6.655 -2.361 1.667 1.00 31.11 N ATOM 37 CA ASP A 5 7.615 -2.506 0.589 1.00 54.31 C ATOM 38 C ASP A 5 6.857 -2.532 -0.731 1.00 2.44 C ATOM 39 O ASP A 5 5.616 -2.553 -0.755 1.00 13.34 O ATOM 40 CB ASP A 5 8.340 -3.853 0.714 1.00 20.24 C ATOM 41 CG ASP A 5 9.013 -4.061 2.055 1.00 3.21 C ATOM 42 OD1 ASP A 5 10.048 -3.405 2.315 1.00 45.22 O ATOM 43 OD2 ASP A 5 8.449 -4.850 2.847 1.00 51.11 O ATOM 0 H ASP A 5 5.820 -2.929 1.526 1.00 31.11 H new ATOM 0 HA ASP A 5 8.327 -1.682 0.633 1.00 54.31 H new ATOM 0 HB2 ASP A 5 7.624 -4.658 0.548 1.00 20.24 H new ATOM 0 HB3 ASP A 5 9.090 -3.926 -0.074 1.00 20.24 H new ATOM 48 N ASP A 6 7.625 -2.591 -1.813 1.00 73.52 N ATOM 49 CA ASP A 6 7.167 -2.659 -3.191 1.00 41.42 C ATOM 50 C ASP A 6 6.297 -3.899 -3.389 1.00 63.21 C ATOM 51 O ASP A 6 5.236 -3.791 -4.000 1.00 10.32 O ATOM 52 CB ASP A 6 8.366 -2.654 -4.150 1.00 34.04 C ATOM 53 CG ASP A 6 8.997 -4.039 -4.280 1.00 52.34 C ATOM 54 OD1 ASP A 6 9.519 -4.568 -3.271 1.00 23.25 O ATOM 55 OD2 ASP A 6 8.915 -4.621 -5.379 1.00 72.44 O ATOM 0 H ASP A 6 8.643 -2.593 -1.745 1.00 73.52 H new ATOM 0 HA ASP A 6 6.560 -1.781 -3.414 1.00 41.42 H new ATOM 0 HB2 ASP A 6 8.044 -2.308 -5.132 1.00 34.04 H new ATOM 0 HB3 ASP A 6 9.114 -1.946 -3.792 1.00 34.04 H new ATOM 60 N LYS A 7 6.659 -5.034 -2.763 1.00 43.11 N ATOM 61 CA LYS A 7 5.919 -6.297 -2.872 1.00 53.33 C ATOM 62 C LYS A 7 4.469 -6.151 -2.445 1.00 62.11 C ATOM 63 O LYS A 7 3.599 -6.913 -2.868 1.00 64.25 O ATOM 64 CB LYS A 7 6.633 -7.472 -2.174 1.00 60.32 C ATOM 65 CG LYS A 7 7.318 -7.306 -0.806 1.00 20.41 C ATOM 66 CD LYS A 7 6.401 -7.283 0.428 1.00 51.52 C ATOM 67 CE LYS A 7 7.031 -8.024 1.625 1.00 71.43 C ATOM 68 NZ LYS A 7 8.331 -7.480 2.084 1.00 54.34 N ATOM 0 H LYS A 7 7.481 -5.097 -2.163 1.00 43.11 H new ATOM 0 HA LYS A 7 5.903 -6.552 -3.932 1.00 53.33 H new ATOM 0 HB2 LYS A 7 5.897 -8.268 -2.064 1.00 60.32 H new ATOM 0 HB3 LYS A 7 7.393 -7.835 -2.866 1.00 60.32 H new ATOM 0 HG2 LYS A 7 8.033 -8.119 -0.683 1.00 20.41 H new ATOM 0 HG3 LYS A 7 7.890 -6.378 -0.822 1.00 20.41 H new ATOM 0 HD2 LYS A 7 6.195 -6.250 0.708 1.00 51.52 H new ATOM 0 HD3 LYS A 7 5.445 -7.743 0.179 1.00 51.52 H new ATOM 0 HE2 LYS A 7 6.329 -7.999 2.459 1.00 71.43 H new ATOM 0 HE3 LYS A 7 7.168 -9.071 1.354 1.00 71.43 H new ATOM 0 HZ1 LYS A 7 8.660 -8.018 2.911 1.00 54.34 H new ATOM 0 HZ2 LYS A 7 9.030 -7.559 1.318 1.00 54.34 H new ATOM 0 HZ3 LYS A 7 8.216 -6.480 2.346 1.00 54.34 H new ATOM 82 N CYS A 8 4.193 -5.162 -1.599 1.00 20.41 N ATOM 83 CA CYS A 8 2.868 -4.868 -1.112 1.00 42.42 C ATOM 84 C CYS A 8 2.115 -3.923 -2.078 1.00 3.54 C ATOM 85 O CYS A 8 1.165 -3.260 -1.649 1.00 5.42 O ATOM 86 CB CYS A 8 3.021 -4.355 0.313 1.00 41.40 C ATOM 87 SG CYS A 8 1.481 -3.909 1.138 1.00 4.22 S ATOM 0 H CYS A 8 4.908 -4.534 -1.231 1.00 20.41 H new ATOM 0 HA CYS A 8 2.234 -5.754 -1.081 1.00 42.42 H new ATOM 0 HB2 CYS A 8 3.524 -5.120 0.905 1.00 41.40 H new ATOM 0 HB3 CYS A 8 3.673 -3.482 0.300 1.00 41.40 H new ATOM 92 N GLY A 9 2.524 -3.794 -3.345 1.00 50.03 N ATOM 93 CA GLY A 9 1.886 -2.967 -4.360 1.00 42.43 C ATOM 94 C GLY A 9 1.958 -1.519 -3.931 1.00 33.30 C ATOM 95 O GLY A 9 0.983 -0.759 -4.029 1.00 0.11 O ATOM 0 H GLY A 9 3.344 -4.286 -3.700 1.00 50.03 H new ATOM 0 HA2 GLY A 9 2.383 -3.100 -5.321 1.00 42.43 H new ATOM 0 HA3 GLY A 9 0.847 -3.269 -4.494 1.00 42.43 H new ATOM 99 N CYS A 10 3.081 -1.158 -3.322 1.00 50.32 N ATOM 100 CA CYS A 10 3.255 0.197 -2.832 1.00 51.41 C ATOM 101 C CYS A 10 4.565 0.854 -3.188 1.00 42.43 C ATOM 102 O CYS A 10 5.625 0.268 -3.004 1.00 13.42 O ATOM 103 CB CYS A 10 3.123 0.167 -1.308 1.00 64.53 C ATOM 104 SG CYS A 10 1.506 -0.433 -0.724 1.00 63.20 S ATOM 0 H CYS A 10 3.874 -1.778 -3.159 1.00 50.32 H new ATOM 0 HA CYS A 10 2.488 0.797 -3.321 1.00 51.41 H new ATOM 0 HB2 CYS A 10 3.907 -0.469 -0.897 1.00 64.53 H new ATOM 0 HB3 CYS A 10 3.290 1.171 -0.918 1.00 64.53 H new ATOM 109 N ALA A 11 4.440 2.120 -3.592 1.00 30.42 N ATOM 110 CA ALA A 11 5.572 2.958 -3.916 1.00 14.20 C ATOM 111 C ALA A 11 6.371 3.124 -2.616 1.00 21.34 C ATOM 112 O ALA A 11 5.906 2.767 -1.520 1.00 64.12 O ATOM 113 CB ALA A 11 5.077 4.305 -4.450 1.00 0.41 C ATOM 0 H ALA A 11 3.539 2.586 -3.701 1.00 30.42 H new ATOM 0 HA ALA A 11 6.201 2.520 -4.691 1.00 14.20 H new ATOM 0 HB1 ALA A 11 5.932 4.936 -4.694 1.00 0.41 H new ATOM 0 HB2 ALA A 11 4.478 4.143 -5.346 1.00 0.41 H new ATOM 0 HB3 ALA A 11 4.469 4.796 -3.691 1.00 0.41 H new ATOM 119 N VAL A 12 7.558 3.695 -2.728 1.00 34.01 N ATOM 120 CA VAL A 12 8.470 3.913 -1.624 1.00 51.31 C ATOM 121 C VAL A 12 8.769 5.418 -1.613 1.00 51.55 C ATOM 122 O VAL A 12 9.585 5.839 -2.433 1.00 75.20 O ATOM 123 CB VAL A 12 9.677 2.978 -1.882 1.00 3.50 C ATOM 124 CG1 VAL A 12 10.875 3.184 -0.958 1.00 72.32 C ATOM 125 CG2 VAL A 12 9.264 1.498 -1.742 1.00 30.13 C ATOM 0 H VAL A 12 7.923 4.030 -3.620 1.00 34.01 H new ATOM 0 HA VAL A 12 8.098 3.669 -0.629 1.00 51.31 H new ATOM 0 HB VAL A 12 9.985 3.237 -2.895 1.00 3.50 H new ATOM 0 HG11 VAL A 12 11.664 2.480 -1.223 1.00 72.32 H new ATOM 0 HG12 VAL A 12 11.247 4.203 -1.066 1.00 72.32 H new ATOM 0 HG13 VAL A 12 10.571 3.016 0.075 1.00 72.32 H new ATOM 0 HG21 VAL A 12 10.128 0.860 -1.928 1.00 30.13 H new ATOM 0 HG22 VAL A 12 8.890 1.318 -0.734 1.00 30.13 H new ATOM 0 HG23 VAL A 12 8.482 1.269 -2.465 1.00 30.13 H new ATOM 135 N PRO A 13 8.111 6.246 -0.772 1.00 34.43 N ATOM 136 CA PRO A 13 7.068 5.890 0.196 1.00 64.43 C ATOM 137 C PRO A 13 5.722 5.607 -0.495 1.00 61.10 C ATOM 138 O PRO A 13 5.504 5.966 -1.652 1.00 61.50 O ATOM 139 CB PRO A 13 6.965 7.103 1.124 1.00 11.54 C ATOM 140 CG PRO A 13 7.290 8.274 0.201 1.00 3.35 C ATOM 141 CD PRO A 13 8.325 7.688 -0.761 1.00 50.20 C ATOM 0 HA PRO A 13 7.316 4.976 0.736 1.00 64.43 H new ATOM 0 HB2 PRO A 13 5.969 7.196 1.557 1.00 11.54 H new ATOM 0 HB3 PRO A 13 7.669 7.037 1.954 1.00 11.54 H new ATOM 0 HG2 PRO A 13 6.405 8.627 -0.327 1.00 3.35 H new ATOM 0 HG3 PRO A 13 7.691 9.123 0.755 1.00 3.35 H new ATOM 0 HD2 PRO A 13 8.205 8.105 -1.761 1.00 50.20 H new ATOM 0 HD3 PRO A 13 9.337 7.927 -0.435 1.00 50.20 H new ATOM 149 N CYS A 14 4.786 4.965 0.209 1.00 31.54 N ATOM 150 CA CYS A 14 3.469 4.627 -0.339 1.00 11.42 C ATOM 151 C CYS A 14 2.546 5.857 -0.383 1.00 34.52 C ATOM 152 O CYS A 14 2.543 6.617 0.582 1.00 74.21 O ATOM 153 CB CYS A 14 2.856 3.531 0.544 1.00 4.01 C ATOM 154 SG CYS A 14 1.228 2.833 0.100 1.00 5.13 S ATOM 0 H CYS A 14 4.919 4.665 1.175 1.00 31.54 H new ATOM 0 HA CYS A 14 3.581 4.275 -1.364 1.00 11.42 H new ATOM 0 HB2 CYS A 14 3.567 2.706 0.583 1.00 4.01 H new ATOM 0 HB3 CYS A 14 2.776 3.931 1.555 1.00 4.01 H new ATOM 159 N PRO A 15 1.674 5.997 -1.402 1.00 70.15 N ATOM 160 CA PRO A 15 0.753 7.129 -1.516 1.00 12.51 C ATOM 161 C PRO A 15 -0.270 7.195 -0.379 1.00 72.34 C ATOM 162 O PRO A 15 -0.439 8.232 0.255 1.00 13.24 O ATOM 163 CB PRO A 15 0.022 6.942 -2.856 1.00 51.11 C ATOM 164 CG PRO A 15 0.222 5.468 -3.204 1.00 64.11 C ATOM 165 CD PRO A 15 1.587 5.169 -2.598 1.00 54.20 C ATOM 0 HA PRO A 15 1.316 8.061 -1.460 1.00 12.51 H new ATOM 0 HB2 PRO A 15 -1.036 7.188 -2.768 1.00 51.11 H new ATOM 0 HB3 PRO A 15 0.437 7.591 -3.627 1.00 51.11 H new ATOM 0 HG2 PRO A 15 -0.559 4.840 -2.775 1.00 64.11 H new ATOM 0 HG3 PRO A 15 0.210 5.300 -4.281 1.00 64.11 H new ATOM 0 HD2 PRO A 15 1.683 4.112 -2.351 1.00 54.20 H new ATOM 0 HD3 PRO A 15 2.388 5.407 -3.299 1.00 54.20 H new ATOM 173 N GLY A 16 -0.931 6.066 -0.105 1.00 50.14 N ATOM 174 CA GLY A 16 -1.967 5.965 0.914 1.00 11.52 C ATOM 175 C GLY A 16 -3.304 6.333 0.262 1.00 1.00 C ATOM 176 O GLY A 16 -3.386 7.301 -0.492 1.00 25.13 O ATOM 0 H GLY A 16 -0.755 5.188 -0.594 1.00 50.14 H new ATOM 0 HA2 GLY A 16 -2.006 4.954 1.320 1.00 11.52 H new ATOM 0 HA3 GLY A 16 -1.751 6.635 1.746 1.00 11.52 H new ATOM 180 N GLY A 17 -4.340 5.537 0.509 1.00 53.24 N ATOM 181 CA GLY A 17 -5.690 5.720 -0.016 1.00 54.00 C ATOM 182 C GLY A 17 -5.761 5.603 -1.517 1.00 44.34 C ATOM 183 O GLY A 17 -5.811 4.478 -2.021 1.00 10.30 O ATOM 0 H GLY A 17 -4.259 4.713 1.105 1.00 53.24 H new ATOM 0 HA2 GLY A 17 -6.351 4.978 0.432 1.00 54.00 H new ATOM 0 HA3 GLY A 17 -6.060 6.700 0.284 1.00 54.00 H new ATOM 187 N THR A 18 -5.770 6.736 -2.218 1.00 33.12 N ATOM 188 CA THR A 18 -5.845 6.792 -3.662 1.00 4.34 C ATOM 189 C THR A 18 -4.731 5.952 -4.283 1.00 44.25 C ATOM 190 O THR A 18 -3.548 6.287 -4.227 1.00 53.52 O ATOM 191 CB THR A 18 -5.865 8.249 -4.143 1.00 61.23 C ATOM 192 OG1 THR A 18 -7.034 8.867 -3.629 1.00 22.20 O ATOM 193 CG2 THR A 18 -5.921 8.333 -5.672 1.00 53.32 C ATOM 0 H THR A 18 -5.724 7.656 -1.780 1.00 33.12 H new ATOM 0 HA THR A 18 -6.783 6.352 -4.001 1.00 4.34 H new ATOM 0 HB THR A 18 -4.956 8.741 -3.798 1.00 61.23 H new ATOM 0 HG1 THR A 18 -7.066 9.801 -3.923 1.00 22.20 H new ATOM 0 HG21 THR A 18 -5.934 9.379 -5.979 1.00 53.32 H new ATOM 0 HG22 THR A 18 -5.045 7.841 -6.096 1.00 53.32 H new ATOM 0 HG23 THR A 18 -6.824 7.839 -6.031 1.00 53.32 H new ATOM 201 N GLY A 19 -5.144 4.848 -4.899 1.00 15.43 N ATOM 202 CA GLY A 19 -4.248 3.926 -5.577 1.00 53.54 C ATOM 203 C GLY A 19 -3.455 3.081 -4.596 1.00 71.30 C ATOM 204 O GLY A 19 -2.353 2.620 -4.912 1.00 44.34 O ATOM 0 H GLY A 19 -6.124 4.568 -4.940 1.00 15.43 H new ATOM 0 HA2 GLY A 19 -4.826 3.275 -6.233 1.00 53.54 H new ATOM 0 HA3 GLY A 19 -3.561 4.487 -6.210 1.00 53.54 H new ATOM 208 N CYS A 20 -3.946 2.885 -3.369 1.00 12.52 N ATOM 209 CA CYS A 20 -3.228 2.086 -2.408 1.00 70.21 C ATOM 210 C CYS A 20 -3.727 0.668 -2.286 1.00 20.22 C ATOM 211 O CYS A 20 -4.894 0.363 -2.059 1.00 51.21 O ATOM 212 CB CYS A 20 -3.045 2.719 -1.042 1.00 4.21 C ATOM 213 SG CYS A 20 -1.929 1.674 -0.040 1.00 15.31 S ATOM 0 H CYS A 20 -4.829 3.269 -3.033 1.00 12.52 H new ATOM 0 HA CYS A 20 -2.233 2.042 -2.850 1.00 70.21 H new ATOM 0 HB2 CYS A 20 -2.629 3.721 -1.145 1.00 4.21 H new ATOM 0 HB3 CYS A 20 -4.009 2.824 -0.544 1.00 4.21 H new ATOM 218 N ARG A 21 -2.713 -0.182 -2.384 1.00 54.51 N ATOM 219 CA ARG A 21 -2.727 -1.593 -2.263 1.00 54.31 C ATOM 220 C ARG A 21 -2.245 -1.781 -0.832 1.00 22.14 C ATOM 221 O ARG A 21 -1.046 -1.846 -0.499 1.00 62.34 O ATOM 222 CB ARG A 21 -1.851 -2.300 -3.306 1.00 42.53 C ATOM 223 CG ARG A 21 -2.276 -2.150 -4.783 1.00 34.21 C ATOM 224 CD ARG A 21 -2.100 -0.772 -5.445 1.00 42.15 C ATOM 225 NE ARG A 21 -1.954 -0.888 -6.911 1.00 4.40 N ATOM 226 CZ ARG A 21 -0.815 -1.116 -7.586 1.00 15.43 C ATOM 227 NH1 ARG A 21 0.350 -1.151 -6.947 1.00 64.21 N ATOM 228 NH2 ARG A 21 -0.824 -1.323 -8.898 1.00 4.11 N ATOM 0 H ARG A 21 -1.770 0.160 -2.570 1.00 54.51 H new ATOM 0 HA ARG A 21 -3.702 -2.041 -2.454 1.00 54.31 H new ATOM 0 HB2 ARG A 21 -0.832 -1.926 -3.205 1.00 42.53 H new ATOM 0 HB3 ARG A 21 -1.825 -3.363 -3.065 1.00 42.53 H new ATOM 0 HG2 ARG A 21 -1.713 -2.877 -5.369 1.00 34.21 H new ATOM 0 HG3 ARG A 21 -3.328 -2.426 -4.858 1.00 34.21 H new ATOM 0 HD2 ARG A 21 -2.960 -0.144 -5.213 1.00 42.15 H new ATOM 0 HD3 ARG A 21 -1.222 -0.277 -5.029 1.00 42.15 H new ATOM 0 HE ARG A 21 -2.803 -0.785 -7.466 1.00 4.40 H new ATOM 0 HH11 ARG A 21 0.383 -1.004 -5.938 1.00 64.21 H new ATOM 0 HH12 ARG A 21 1.211 -1.325 -7.466 1.00 64.21 H new ATOM 0 HH21 ARG A 21 -1.706 -1.310 -9.410 1.00 4.11 H new ATOM 0 HH22 ARG A 21 0.051 -1.494 -9.393 1.00 4.11 H new ATOM 242 N CYS A 22 -3.125 -1.464 0.095 1.00 30.33 N ATOM 243 CA CYS A 22 -2.893 -1.695 1.521 1.00 40.35 C ATOM 244 C CYS A 22 -4.155 -2.191 2.244 1.00 12.45 C ATOM 245 O CYS A 22 -4.042 -2.695 3.360 1.00 1.51 O ATOM 246 CB CYS A 22 -2.144 -0.608 2.311 1.00 15.13 C ATOM 247 SG CYS A 22 -0.321 -0.378 2.121 1.00 74.43 S ATOM 0 H CYS A 22 -4.028 -1.037 -0.112 1.00 30.33 H new ATOM 0 HA CYS A 22 -2.159 -2.501 1.507 1.00 40.35 H new ATOM 0 HB2 CYS A 22 -2.613 0.345 2.066 1.00 15.13 H new ATOM 0 HB3 CYS A 22 -2.334 -0.794 3.368 1.00 15.13 H new ATOM 252 N THR A 23 -5.338 -2.065 1.647 1.00 60.31 N ATOM 253 CA THR A 23 -6.577 -2.548 2.238 1.00 32.01 C ATOM 254 C THR A 23 -6.705 -4.046 1.899 1.00 74.10 C ATOM 255 O THR A 23 -5.886 -4.606 1.162 1.00 71.10 O ATOM 256 CB THR A 23 -7.762 -1.682 1.750 1.00 52.31 C ATOM 257 OG1 THR A 23 -8.990 -2.283 2.101 1.00 23.12 O ATOM 258 CG2 THR A 23 -7.766 -1.406 0.238 1.00 64.13 C ATOM 0 H THR A 23 -5.461 -1.623 0.736 1.00 60.31 H new ATOM 0 HA THR A 23 -6.580 -2.456 3.324 1.00 32.01 H new ATOM 0 HB THR A 23 -7.635 -0.722 2.250 1.00 52.31 H new ATOM 0 HG1 THR A 23 -9.724 -1.813 1.654 1.00 23.12 H new ATOM 0 HG21 THR A 23 -8.630 -0.793 -0.018 1.00 64.13 H new ATOM 0 HG22 THR A 23 -6.853 -0.879 -0.038 1.00 64.13 H new ATOM 0 HG23 THR A 23 -7.818 -2.350 -0.304 1.00 64.13 H new ATOM 266 N SER A 24 -7.705 -4.697 2.483 1.00 71.41 N ATOM 267 CA SER A 24 -8.056 -6.097 2.308 1.00 51.42 C ATOM 268 C SER A 24 -9.561 -6.223 2.016 1.00 65.33 C ATOM 269 O SER A 24 -9.994 -7.284 1.572 1.00 42.43 O ATOM 270 CB SER A 24 -7.673 -6.872 3.575 1.00 64.52 C ATOM 271 OG SER A 24 -7.005 -8.083 3.276 1.00 11.41 O ATOM 0 H SER A 24 -8.333 -4.226 3.135 1.00 71.41 H new ATOM 0 HA SER A 24 -7.511 -6.517 1.462 1.00 51.42 H new ATOM 0 HB2 SER A 24 -7.033 -6.250 4.200 1.00 64.52 H new ATOM 0 HB3 SER A 24 -8.571 -7.087 4.153 1.00 64.52 H new ATOM 0 HG SER A 24 -6.777 -8.545 4.110 1.00 11.41 H new ATOM 277 N ALA A 25 -10.354 -5.174 2.276 1.00 4.45 N ATOM 278 CA ALA A 25 -11.789 -5.111 2.063 1.00 11.31 C ATOM 279 C ALA A 25 -12.232 -3.669 2.345 1.00 12.44 C ATOM 280 O ALA A 25 -12.658 -3.366 3.464 1.00 40.41 O ATOM 281 CB ALA A 25 -12.507 -6.100 2.989 1.00 33.10 C ATOM 0 H ALA A 25 -9.982 -4.306 2.661 1.00 4.45 H new ATOM 0 HA ALA A 25 -12.042 -5.386 1.039 1.00 11.31 H new ATOM 0 HB1 ALA A 25 -13.582 -6.043 2.819 1.00 33.10 H new ATOM 0 HB2 ALA A 25 -12.160 -7.112 2.780 1.00 33.10 H new ATOM 0 HB3 ALA A 25 -12.290 -5.850 4.027 1.00 33.10 H new ATOM 287 N ARG A 26 -12.137 -2.799 1.335 1.00 21.43 N ATOM 288 CA ARG A 26 -12.480 -1.377 1.354 1.00 44.34 C ATOM 289 C ARG A 26 -12.001 -0.723 2.634 1.00 13.12 C ATOM 290 O ARG A 26 -12.817 -0.397 3.517 1.00 24.31 O ATOM 291 CB ARG A 26 -13.979 -1.180 1.080 1.00 2.43 C ATOM 292 CG ARG A 26 -14.305 0.306 0.855 1.00 11.44 C ATOM 293 CD ARG A 26 -15.790 0.508 0.577 1.00 23.00 C ATOM 294 NE ARG A 26 -16.633 0.279 1.756 1.00 32.04 N ATOM 295 CZ ARG A 26 -17.961 0.128 1.731 1.00 12.51 C ATOM 296 NH1 ARG A 26 -18.619 -0.010 0.583 1.00 50.12 N ATOM 297 NH2 ARG A 26 -18.635 0.121 2.872 1.00 70.44 N ATOM 0 H ARG A 26 -11.794 -3.092 0.420 1.00 21.43 H new ATOM 0 HA ARG A 26 -11.955 -0.868 0.546 1.00 44.34 H new ATOM 0 HB2 ARG A 26 -14.271 -1.757 0.203 1.00 2.43 H new ATOM 0 HB3 ARG A 26 -14.560 -1.561 1.920 1.00 2.43 H new ATOM 0 HG2 ARG A 26 -14.015 0.882 1.734 1.00 11.44 H new ATOM 0 HG3 ARG A 26 -13.720 0.687 0.018 1.00 11.44 H new ATOM 0 HD2 ARG A 26 -15.951 1.523 0.215 1.00 23.00 H new ATOM 0 HD3 ARG A 26 -16.099 -0.168 -0.220 1.00 23.00 H new ATOM 0 HE ARG A 26 -16.170 0.231 2.664 1.00 32.04 H new ATOM 0 HH11 ARG A 26 -18.110 -0.002 -0.301 1.00 50.12 H new ATOM 0 HH12 ARG A 26 -19.633 -0.124 0.587 1.00 50.12 H new ATOM 0 HH21 ARG A 26 -18.140 0.230 3.757 1.00 70.44 H new ATOM 0 HH22 ARG A 26 -19.649 0.007 2.865 1.00 70.44 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.162 0.872 0.421 1.00 31.03 ZN HETATM 313 ZN ZN A 120 1.254 -1.669 1.297 1.00 43.21 ZN