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+ -114:sc= 0.0535 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000634) 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= 0.0593 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.993 3.567 -8.827 1.00 12.30 N ATOM 2 CA GLY A 1 5.821 4.178 -8.179 1.00 74.31 C ATOM 3 C GLY A 1 6.220 5.256 -7.177 1.00 41.22 C ATOM 4 O GLY A 1 7.379 5.339 -6.767 1.00 30.31 O ATOM 0 H1 GLY A 1 6.992 3.802 -9.840 1.00 12.30 H new ATOM 0 H2 GLY A 1 7.862 3.932 -8.388 1.00 12.30 H new ATOM 0 H3 GLY A 1 6.954 2.534 -8.712 1.00 12.30 H new ATOM 0 HA2 GLY A 1 5.172 4.612 -8.939 1.00 74.31 H new ATOM 0 HA3 GLY A 1 5.244 3.406 -7.670 1.00 74.31 H new ATOM 8 N SER A 2 5.265 6.090 -6.766 1.00 61.12 N ATOM 9 CA SER A 2 5.433 7.177 -5.811 1.00 53.12 C ATOM 10 C SER A 2 4.254 7.105 -4.840 1.00 4.43 C ATOM 11 O SER A 2 3.104 7.028 -5.285 1.00 53.52 O ATOM 12 CB SER A 2 5.491 8.523 -6.540 1.00 12.14 C ATOM 13 OG SER A 2 5.827 9.567 -5.646 1.00 65.51 O ATOM 0 H SER A 2 4.307 6.019 -7.109 1.00 61.12 H new ATOM 0 HA SER A 2 6.370 7.083 -5.263 1.00 53.12 H new ATOM 0 HB2 SER A 2 6.227 8.475 -7.343 1.00 12.14 H new ATOM 0 HB3 SER A 2 4.527 8.732 -7.004 1.00 12.14 H new ATOM 0 HG SER A 2 5.860 10.417 -6.133 1.00 65.51 H new ATOM 19 N GLY A 3 4.529 7.096 -3.535 1.00 34.14 N ATOM 20 CA GLY A 3 3.539 7.045 -2.471 1.00 43.14 C ATOM 21 C GLY A 3 3.743 5.929 -1.451 1.00 43.41 C ATOM 22 O GLY A 3 2.937 5.831 -0.523 1.00 2.22 O ATOM 0 H GLY A 3 5.486 7.125 -3.182 1.00 34.14 H new ATOM 0 HA2 GLY A 3 3.542 8.001 -1.947 1.00 43.14 H new ATOM 0 HA3 GLY A 3 2.552 6.931 -2.919 1.00 43.14 H new ATOM 26 N CYS A 4 4.729 5.040 -1.606 1.00 4.24 N ATOM 27 CA CYS A 4 5.002 3.943 -0.678 1.00 73.14 C ATOM 28 C CYS A 4 6.327 3.265 -0.993 1.00 23.31 C ATOM 29 O CYS A 4 7.011 3.582 -1.955 1.00 4.01 O ATOM 30 CB CYS A 4 3.907 2.868 -0.802 1.00 0.32 C ATOM 31 SG CYS A 4 2.509 3.017 0.330 1.00 22.23 S ATOM 0 H CYS A 4 5.372 5.065 -2.397 1.00 4.24 H new ATOM 0 HA CYS A 4 5.031 4.371 0.324 1.00 73.14 H new ATOM 0 HB2 CYS A 4 3.524 2.885 -1.822 1.00 0.32 H new ATOM 0 HB3 CYS A 4 4.367 1.892 -0.651 1.00 0.32 H new ATOM 36 N ASP A 5 6.639 2.275 -0.172 1.00 31.34 N ATOM 37 CA ASP A 5 7.807 1.435 -0.216 1.00 53.23 C ATOM 38 C ASP A 5 7.473 0.235 0.667 1.00 43.23 C ATOM 39 O ASP A 5 6.365 0.171 1.232 1.00 12.33 O ATOM 40 CB ASP A 5 8.953 2.209 0.423 1.00 55.15 C ATOM 41 CG ASP A 5 10.285 1.491 0.321 1.00 40.13 C ATOM 42 OD1 ASP A 5 10.608 0.986 -0.775 1.00 51.51 O ATOM 43 OD2 ASP A 5 10.957 1.436 1.371 1.00 72.22 O ATOM 0 H ASP A 5 6.026 2.025 0.603 1.00 31.34 H new ATOM 0 HA ASP A 5 8.080 1.134 -1.227 1.00 53.23 H new ATOM 0 HB2 ASP A 5 9.036 3.185 -0.055 1.00 55.15 H new ATOM 0 HB3 ASP A 5 8.722 2.387 1.473 1.00 55.15 H new ATOM 48 N ASP A 6 8.419 -0.685 0.788 1.00 23.45 N ATOM 49 CA ASP A 6 8.326 -1.879 1.618 1.00 4.13 C ATOM 50 C ASP A 6 8.255 -1.393 3.068 1.00 71.13 C ATOM 51 O ASP A 6 7.344 -1.768 3.805 1.00 15.34 O ATOM 52 CB ASP A 6 9.557 -2.764 1.393 1.00 32.14 C ATOM 53 CG ASP A 6 9.491 -4.098 2.144 1.00 62.12 C ATOM 54 OD1 ASP A 6 8.776 -4.210 3.168 1.00 21.21 O ATOM 55 OD2 ASP A 6 10.181 -5.035 1.689 1.00 15.24 O ATOM 0 H ASP A 6 9.307 -0.618 0.292 1.00 23.45 H new ATOM 0 HA ASP A 6 7.449 -2.477 1.371 1.00 4.13 H new ATOM 0 HB2 ASP A 6 9.664 -2.961 0.326 1.00 32.14 H new ATOM 0 HB3 ASP A 6 10.448 -2.221 1.708 1.00 32.14 H new ATOM 60 N LYS A 7 9.116 -0.430 3.442 1.00 3.23 N ATOM 61 CA LYS A 7 9.192 0.165 4.782 1.00 14.02 C ATOM 62 C LYS A 7 7.859 0.761 5.231 1.00 12.21 C ATOM 63 O LYS A 7 7.709 1.126 6.396 1.00 35.31 O ATOM 64 CB LYS A 7 10.328 1.206 4.843 1.00 52.41 C ATOM 65 CG LYS A 7 11.706 0.534 4.813 1.00 12.13 C ATOM 66 CD LYS A 7 12.871 1.430 5.269 1.00 60.25 C ATOM 67 CE LYS A 7 13.212 1.318 6.766 1.00 61.44 C ATOM 68 NZ LYS A 7 12.394 2.163 7.666 1.00 35.35 N ATOM 0 H LYS A 7 9.799 -0.034 2.796 1.00 3.23 H new ATOM 0 HA LYS A 7 9.420 -0.636 5.485 1.00 14.02 H new ATOM 0 HB2 LYS A 7 10.239 1.894 4.002 1.00 52.41 H new ATOM 0 HB3 LYS A 7 10.231 1.800 5.752 1.00 52.41 H new ATOM 0 HG2 LYS A 7 11.677 -0.351 5.448 1.00 12.13 H new ATOM 0 HG3 LYS A 7 11.906 0.191 3.798 1.00 12.13 H new ATOM 0 HD2 LYS A 7 13.757 1.177 4.687 1.00 60.25 H new ATOM 0 HD3 LYS A 7 12.626 2.467 5.041 1.00 60.25 H new ATOM 0 HE2 LYS A 7 13.100 0.277 7.070 1.00 61.44 H new ATOM 0 HE3 LYS A 7 14.261 1.579 6.903 1.00 61.44 H new ATOM 0 HZ1 LYS A 7 12.710 2.031 8.648 1.00 35.35 H new ATOM 0 HZ2 LYS A 7 12.503 3.162 7.399 1.00 35.35 H new ATOM 0 HZ3 LYS A 7 11.394 1.890 7.584 1.00 35.35 H new ATOM 82 N CYS A 8 6.898 0.921 4.324 1.00 53.14 N ATOM 83 CA CYS A 8 5.579 1.444 4.634 1.00 71.22 C ATOM 84 C CYS A 8 4.663 0.365 5.241 1.00 35.21 C ATOM 85 O CYS A 8 3.542 0.689 5.632 1.00 3.12 O ATOM 86 CB CYS A 8 4.950 1.997 3.356 1.00 62.51 C ATOM 87 SG CYS A 8 3.416 2.903 3.657 1.00 34.00 S ATOM 0 H CYS A 8 7.021 0.686 3.339 1.00 53.14 H new ATOM 0 HA CYS A 8 5.690 2.235 5.376 1.00 71.22 H new ATOM 0 HB2 CYS A 8 5.664 2.657 2.863 1.00 62.51 H new ATOM 0 HB3 CYS A 8 4.750 1.173 2.670 1.00 62.51 H new ATOM 92 N GLY A 9 5.055 -0.908 5.293 1.00 40.12 N ATOM 93 CA GLY A 9 4.224 -1.966 5.840 1.00 23.42 C ATOM 94 C GLY A 9 3.177 -2.318 4.796 1.00 5.23 C ATOM 95 O GLY A 9 2.003 -2.489 5.123 1.00 45.34 O ATOM 0 H GLY A 9 5.962 -1.229 4.954 1.00 40.12 H new ATOM 0 HA2 GLY A 9 4.829 -2.839 6.085 1.00 23.42 H new ATOM 0 HA3 GLY A 9 3.748 -1.639 6.764 1.00 23.42 H new ATOM 99 N CYS A 10 3.548 -2.210 3.516 1.00 71.12 N ATOM 100 CA CYS A 10 2.676 -2.526 2.409 1.00 52.41 C ATOM 101 C CYS A 10 3.214 -3.776 1.711 1.00 3.41 C ATOM 102 O CYS A 10 4.324 -4.215 2.016 1.00 15.34 O ATOM 103 CB CYS A 10 2.610 -1.376 1.381 1.00 42.14 C ATOM 104 SG CYS A 10 1.554 0.082 1.686 1.00 4.22 S ATOM 0 H CYS A 10 4.475 -1.896 3.229 1.00 71.12 H new ATOM 0 HA CYS A 10 1.672 -2.687 2.800 1.00 52.41 H new ATOM 0 HB2 CYS A 10 3.628 -1.012 1.240 1.00 42.14 H new ATOM 0 HB3 CYS A 10 2.293 -1.810 0.433 1.00 42.14 H new ATOM 109 N ALA A 11 2.431 -4.324 0.771 1.00 0.44 N ATOM 110 CA ALA A 11 2.881 -5.471 -0.005 1.00 44.12 C ATOM 111 C ALA A 11 4.117 -4.998 -0.777 1.00 3.22 C ATOM 112 O ALA A 11 4.311 -3.784 -0.953 1.00 10.25 O ATOM 113 CB ALA A 11 1.799 -5.909 -0.994 1.00 43.35 C ATOM 0 H ALA A 11 1.496 -3.991 0.537 1.00 0.44 H new ATOM 0 HA ALA A 11 3.101 -6.320 0.642 1.00 44.12 H new ATOM 0 HB1 ALA A 11 2.154 -6.767 -1.565 1.00 43.35 H new ATOM 0 HB2 ALA A 11 0.897 -6.184 -0.448 1.00 43.35 H new ATOM 0 HB3 ALA A 11 1.575 -5.088 -1.675 1.00 43.35 H new ATOM 119 N VAL A 12 4.889 -5.939 -1.297 1.00 13.44 N ATOM 120 CA VAL A 12 6.107 -5.668 -2.026 1.00 45.15 C ATOM 121 C VAL A 12 6.088 -6.422 -3.371 1.00 32.55 C ATOM 122 O VAL A 12 6.015 -7.658 -3.357 1.00 61.13 O ATOM 123 CB VAL A 12 7.340 -6.017 -1.158 1.00 4.10 C ATOM 124 CG1 VAL A 12 8.468 -5.053 -1.539 1.00 30.45 C ATOM 125 CG2 VAL A 12 7.110 -5.891 0.363 1.00 21.33 C ATOM 0 H VAL A 12 4.677 -6.934 -1.219 1.00 13.44 H new ATOM 0 HA VAL A 12 6.176 -4.604 -2.254 1.00 45.15 H new ATOM 0 HB VAL A 12 7.574 -7.063 -1.355 1.00 4.10 H new ATOM 0 HG11 VAL A 12 9.353 -5.275 -0.942 1.00 30.45 H new ATOM 0 HG12 VAL A 12 8.705 -5.170 -2.597 1.00 30.45 H new ATOM 0 HG13 VAL A 12 8.150 -4.028 -1.349 1.00 30.45 H new ATOM 0 HG21 VAL A 12 8.026 -6.154 0.892 1.00 21.33 H new ATOM 0 HG22 VAL A 12 6.833 -4.865 0.605 1.00 21.33 H new ATOM 0 HG23 VAL A 12 6.309 -6.565 0.667 1.00 21.33 H new ATOM 135 N PRO A 13 6.049 -5.721 -4.520 1.00 75.01 N ATOM 136 CA PRO A 13 6.009 -4.266 -4.624 1.00 51.43 C ATOM 137 C PRO A 13 4.604 -3.803 -4.197 1.00 25.01 C ATOM 138 O PRO A 13 3.626 -4.555 -4.315 1.00 33.24 O ATOM 139 CB PRO A 13 6.262 -3.956 -6.099 1.00 73.11 C ATOM 140 CG PRO A 13 5.635 -5.155 -6.803 1.00 13.31 C ATOM 141 CD PRO A 13 5.944 -6.314 -5.848 1.00 54.33 C ATOM 0 HA PRO A 13 6.743 -3.762 -3.995 1.00 51.43 H new ATOM 0 HB2 PRO A 13 5.796 -3.019 -6.402 1.00 73.11 H new ATOM 0 HB3 PRO A 13 7.326 -3.868 -6.318 1.00 73.11 H new ATOM 0 HG2 PRO A 13 4.562 -5.024 -6.945 1.00 13.31 H new ATOM 0 HG3 PRO A 13 6.070 -5.317 -7.789 1.00 13.31 H new ATOM 0 HD2 PRO A 13 5.156 -7.066 -5.879 1.00 54.33 H new ATOM 0 HD3 PRO A 13 6.872 -6.813 -6.127 1.00 54.33 H new ATOM 149 N CYS A 14 4.468 -2.579 -3.670 1.00 72.21 N ATOM 150 CA CYS A 14 3.140 -2.119 -3.271 1.00 64.21 C ATOM 151 C CYS A 14 2.389 -1.863 -4.583 1.00 30.15 C ATOM 152 O CYS A 14 2.896 -1.100 -5.411 1.00 0.35 O ATOM 153 CB CYS A 14 3.214 -0.891 -2.357 1.00 31.41 C ATOM 154 SG CYS A 14 1.596 -0.335 -1.728 1.00 72.31 S ATOM 0 H CYS A 14 5.228 -1.917 -3.516 1.00 72.21 H new ATOM 0 HA CYS A 14 2.611 -2.858 -2.669 1.00 64.21 H new ATOM 0 HB2 CYS A 14 3.862 -1.119 -1.511 1.00 31.41 H new ATOM 0 HB3 CYS A 14 3.681 -0.072 -2.904 1.00 31.41 H new ATOM 159 N PRO A 15 1.181 -2.411 -4.784 1.00 32.42 N ATOM 160 CA PRO A 15 0.439 -2.226 -6.027 1.00 51.12 C ATOM 161 C PRO A 15 -0.118 -0.813 -6.215 1.00 11.34 C ATOM 162 O PRO A 15 -0.558 -0.457 -7.305 1.00 53.04 O ATOM 163 CB PRO A 15 -0.667 -3.274 -5.982 1.00 73.02 C ATOM 164 CG PRO A 15 -0.950 -3.401 -4.490 1.00 74.01 C ATOM 165 CD PRO A 15 0.456 -3.313 -3.901 1.00 42.01 C ATOM 0 HA PRO A 15 1.098 -2.350 -6.887 1.00 51.12 H new ATOM 0 HB2 PRO A 15 -1.550 -2.954 -6.536 1.00 73.02 H new ATOM 0 HB3 PRO A 15 -0.345 -4.221 -6.415 1.00 73.02 H new ATOM 0 HG2 PRO A 15 -1.597 -2.603 -4.126 1.00 74.01 H new ATOM 0 HG3 PRO A 15 -1.439 -4.344 -4.245 1.00 74.01 H new ATOM 0 HD2 PRO A 15 0.433 -2.931 -2.880 1.00 42.01 H new ATOM 0 HD3 PRO A 15 0.930 -4.294 -3.864 1.00 42.01 H new ATOM 173 N GLY A 16 -0.127 0.010 -5.165 1.00 14.43 N ATOM 174 CA GLY A 16 -0.619 1.377 -5.235 1.00 50.23 C ATOM 175 C GLY A 16 -2.123 1.490 -5.033 1.00 45.43 C ATOM 176 O GLY A 16 -2.548 2.221 -4.140 1.00 21.43 O ATOM 0 H GLY A 16 0.209 -0.259 -4.240 1.00 14.43 H new ATOM 0 HA2 GLY A 16 -0.112 1.977 -4.479 1.00 50.23 H new ATOM 0 HA3 GLY A 16 -0.358 1.800 -6.205 1.00 50.23 H new ATOM 180 N GLY A 17 -2.900 0.734 -5.804 1.00 33.35 N ATOM 181 CA GLY A 17 -4.353 0.722 -5.769 1.00 63.33 C ATOM 182 C GLY A 17 -4.949 -0.056 -4.608 1.00 30.22 C ATOM 183 O GLY A 17 -4.487 0.037 -3.475 1.00 11.21 O ATOM 0 H GLY A 17 -2.517 0.090 -6.495 1.00 33.35 H new ATOM 0 HA2 GLY A 17 -4.711 1.750 -5.723 1.00 63.33 H new ATOM 0 HA3 GLY A 17 -4.723 0.297 -6.702 1.00 63.33 H new ATOM 187 N THR A 18 -6.011 -0.791 -4.907 1.00 3.42 N ATOM 188 CA THR A 18 -6.831 -1.637 -4.048 1.00 1.52 C ATOM 189 C THR A 18 -6.077 -2.416 -2.959 1.00 45.10 C ATOM 190 O THR A 18 -6.525 -2.408 -1.813 1.00 62.43 O ATOM 191 CB THR A 18 -7.632 -2.562 -4.980 1.00 35.23 C ATOM 192 OG1 THR A 18 -6.739 -3.097 -5.941 1.00 73.12 O ATOM 193 CG2 THR A 18 -8.730 -1.795 -5.723 1.00 13.03 C ATOM 0 H THR A 18 -6.358 -0.811 -5.866 1.00 3.42 H new ATOM 0 HA THR A 18 -7.480 -0.993 -3.455 1.00 1.52 H new ATOM 0 HB THR A 18 -8.100 -3.342 -4.380 1.00 35.23 H new ATOM 0 HG1 THR A 18 -7.228 -3.693 -6.546 1.00 73.12 H new ATOM 0 HG21 THR A 18 -9.276 -2.479 -6.372 1.00 13.03 H new ATOM 0 HG22 THR A 18 -9.417 -1.353 -5.001 1.00 13.03 H new ATOM 0 HG23 THR A 18 -8.279 -1.006 -6.325 1.00 13.03 H new ATOM 201 N GLY A 19 -4.947 -3.071 -3.251 1.00 1.52 N ATOM 202 CA GLY A 19 -4.186 -3.829 -2.253 1.00 13.41 C ATOM 203 C GLY A 19 -3.422 -2.921 -1.280 1.00 15.32 C ATOM 204 O GLY A 19 -2.817 -3.364 -0.299 1.00 22.43 O ATOM 0 H GLY A 19 -4.536 -3.090 -4.184 1.00 1.52 H new ATOM 0 HA2 GLY A 19 -4.867 -4.467 -1.690 1.00 13.41 H new ATOM 0 HA3 GLY A 19 -3.480 -4.486 -2.761 1.00 13.41 H new ATOM 208 N CYS A 20 -3.362 -1.615 -1.546 1.00 60.13 N ATOM 209 CA CYS A 20 -2.672 -0.694 -0.677 1.00 74.54 C ATOM 210 C CYS A 20 -3.540 -0.371 0.542 1.00 15.12 C ATOM 211 O CYS A 20 -4.268 0.614 0.503 1.00 72.14 O ATOM 212 CB CYS A 20 -2.312 0.576 -1.436 1.00 72.14 C ATOM 213 SG CYS A 20 -1.236 1.665 -0.500 1.00 4.23 S ATOM 0 H CYS A 20 -3.789 -1.181 -2.364 1.00 60.13 H new ATOM 0 HA CYS A 20 -1.749 -1.158 -0.329 1.00 74.54 H new ATOM 0 HB2 CYS A 20 -1.824 0.308 -2.373 1.00 72.14 H new ATOM 0 HB3 CYS A 20 -3.226 1.111 -1.695 1.00 72.14 H new ATOM 218 N ARG A 21 -3.338 -1.060 1.672 1.00 33.02 N ATOM 219 CA ARG A 21 -4.087 -0.864 2.932 1.00 55.43 C ATOM 220 C ARG A 21 -4.337 0.599 3.312 1.00 54.14 C ATOM 221 O ARG A 21 -5.374 0.946 3.867 1.00 65.12 O ATOM 222 CB ARG A 21 -3.308 -1.462 4.117 1.00 61.34 C ATOM 223 CG ARG A 21 -3.212 -2.989 4.175 1.00 34.02 C ATOM 224 CD ARG A 21 -2.538 -3.353 5.504 1.00 72.10 C ATOM 225 NE ARG A 21 -2.425 -4.799 5.757 1.00 24.22 N ATOM 226 CZ ARG A 21 -3.428 -5.638 6.040 1.00 74.41 C ATOM 227 NH1 ARG A 21 -4.682 -5.208 6.044 1.00 55.41 N ATOM 228 NH2 ARG A 21 -3.166 -6.909 6.323 1.00 63.20 N ATOM 0 H ARG A 21 -2.630 -1.791 1.743 1.00 33.02 H new ATOM 0 HA ARG A 21 -5.043 -1.352 2.745 1.00 55.43 H new ATOM 0 HB2 ARG A 21 -2.296 -1.058 4.098 1.00 61.34 H new ATOM 0 HB3 ARG A 21 -3.773 -1.115 5.040 1.00 61.34 H new ATOM 0 HG2 ARG A 21 -4.203 -3.439 4.110 1.00 34.02 H new ATOM 0 HG3 ARG A 21 -2.633 -3.370 3.334 1.00 34.02 H new ATOM 0 HD2 ARG A 21 -1.540 -2.915 5.522 1.00 72.10 H new ATOM 0 HD3 ARG A 21 -3.101 -2.898 6.319 1.00 72.10 H new ATOM 0 HE ARG A 21 -1.489 -5.201 5.712 1.00 24.22 H new ATOM 0 HH11 ARG A 21 -4.887 -4.232 5.830 1.00 55.41 H new ATOM 0 HH12 ARG A 21 -5.442 -5.853 6.261 1.00 55.41 H new ATOM 0 HH21 ARG A 21 -2.202 -7.243 6.324 1.00 63.20 H new ATOM 0 HH22 ARG A 21 -3.929 -7.551 6.539 1.00 63.20 H new ATOM 242 N CYS A 22 -3.347 1.446 3.036 1.00 4.42 N ATOM 243 CA CYS A 22 -3.341 2.872 3.330 1.00 62.42 C ATOM 244 C CYS A 22 -4.471 3.651 2.665 1.00 53.02 C ATOM 245 O CYS A 22 -4.762 4.760 3.110 1.00 24.41 O ATOM 246 CB CYS A 22 -2.010 3.488 2.898 1.00 1.22 C ATOM 247 SG CYS A 22 -0.569 2.383 2.912 1.00 1.31 S ATOM 0 H CYS A 22 -2.488 1.139 2.580 1.00 4.42 H new ATOM 0 HA CYS A 22 -3.488 2.949 4.407 1.00 62.42 H new ATOM 0 HB2 CYS A 22 -2.128 3.884 1.889 1.00 1.22 H new ATOM 0 HB3 CYS A 22 -1.798 4.335 3.550 1.00 1.22 H new ATOM 252 N THR A 23 -5.062 3.137 1.587 1.00 42.32 N ATOM 253 CA THR A 23 -6.150 3.817 0.915 1.00 3.21 C ATOM 254 C THR A 23 -7.324 3.851 1.898 1.00 73.20 C ATOM 255 O THR A 23 -7.575 2.864 2.601 1.00 71.55 O ATOM 256 CB THR A 23 -6.445 3.108 -0.425 1.00 13.13 C ATOM 257 OG1 THR A 23 -7.193 3.960 -1.264 1.00 33.34 O ATOM 258 CG2 THR A 23 -7.197 1.776 -0.326 1.00 40.43 C ATOM 0 H THR A 23 -4.798 2.247 1.165 1.00 42.32 H new ATOM 0 HA THR A 23 -5.916 4.847 0.644 1.00 3.21 H new ATOM 0 HB THR A 23 -5.458 2.877 -0.826 1.00 13.13 H new ATOM 0 HG1 THR A 23 -7.375 3.505 -2.113 1.00 33.34 H new ATOM 0 HG21 THR A 23 -7.349 1.369 -1.326 1.00 40.43 H new ATOM 0 HG22 THR A 23 -6.614 1.072 0.268 1.00 40.43 H new ATOM 0 HG23 THR A 23 -8.164 1.939 0.150 1.00 40.43 H new ATOM 266 N SER A 24 -8.038 4.974 1.968 1.00 75.11 N ATOM 267 CA SER A 24 -9.191 5.139 2.849 1.00 4.42 C ATOM 268 C SER A 24 -10.315 4.166 2.464 1.00 34.31 C ATOM 269 O SER A 24 -11.190 3.849 3.275 1.00 13.32 O ATOM 270 CB SER A 24 -9.708 6.581 2.739 1.00 71.10 C ATOM 271 OG SER A 24 -8.720 7.519 2.324 1.00 23.23 O ATOM 0 H SER A 24 -7.830 5.802 1.409 1.00 75.11 H new ATOM 0 HA SER A 24 -8.882 4.926 3.873 1.00 4.42 H new ATOM 0 HB2 SER A 24 -10.538 6.606 2.033 1.00 71.10 H new ATOM 0 HB3 SER A 24 -10.104 6.889 3.707 1.00 71.10 H new ATOM 0 HG SER A 24 -9.118 8.413 2.274 1.00 23.23 H new ATOM 277 N ALA A 25 -10.284 3.735 1.202 1.00 42.32 N ATOM 278 CA ALA A 25 -11.184 2.828 0.529 1.00 50.53 C ATOM 279 C ALA A 25 -10.978 1.371 0.967 1.00 15.35 C ATOM 280 O ALA A 25 -10.239 1.061 1.912 1.00 60.15 O ATOM 281 CB ALA A 25 -10.915 2.989 -0.974 1.00 73.42 C ATOM 0 H ALA A 25 -9.548 4.052 0.571 1.00 42.32 H new ATOM 0 HA ALA A 25 -12.217 3.067 0.781 1.00 50.53 H new ATOM 0 HB1 ALA A 25 -11.571 2.323 -1.534 1.00 73.42 H new ATOM 0 HB2 ALA A 25 -11.107 4.021 -1.269 1.00 73.42 H new ATOM 0 HB3 ALA A 25 -9.876 2.738 -1.187 1.00 73.42 H new ATOM 287 N ARG A 26 -11.682 0.476 0.277 1.00 5.13 N ATOM 288 CA ARG A 26 -11.685 -0.967 0.438 1.00 42.44 C ATOM 289 C ARG A 26 -11.602 -1.559 -0.961 1.00 74.22 C ATOM 290 O ARG A 26 -11.206 -2.743 -1.058 1.00 43.33 O ATOM 291 CB ARG A 26 -12.951 -1.439 1.178 1.00 55.32 C ATOM 292 CG ARG A 26 -12.968 -1.017 2.657 1.00 12.13 C ATOM 293 CD ARG A 26 -14.175 -1.579 3.424 1.00 42.41 C ATOM 294 NE ARG A 26 -14.079 -3.034 3.611 1.00 15.24 N ATOM 295 CZ ARG A 26 -14.776 -3.784 4.471 1.00 11.21 C ATOM 296 NH1 ARG A 26 -15.723 -3.260 5.240 1.00 20.04 N ATOM 297 NH2 ARG A 26 -14.500 -5.076 4.551 1.00 43.11 N ATOM 0 H ARG A 26 -12.314 0.770 -0.468 1.00 5.13 H new ATOM 0 HA ARG A 26 -10.841 -1.296 1.045 1.00 42.44 H new ATOM 0 HB2 ARG A 26 -13.831 -1.033 0.679 1.00 55.32 H new ATOM 0 HB3 ARG A 26 -13.021 -2.525 1.114 1.00 55.32 H new ATOM 0 HG2 ARG A 26 -12.049 -1.355 3.137 1.00 12.13 H new ATOM 0 HG3 ARG A 26 -12.979 0.071 2.719 1.00 12.13 H new ATOM 0 HD2 ARG A 26 -14.245 -1.092 4.397 1.00 42.41 H new ATOM 0 HD3 ARG A 26 -15.091 -1.343 2.882 1.00 42.41 H new ATOM 0 HE ARG A 26 -13.408 -3.525 3.020 1.00 15.24 H new ATOM 0 HH11 ARG A 26 -15.933 -2.264 5.183 1.00 20.04 H new ATOM 0 HH12 ARG A 26 -16.240 -3.854 5.888 1.00 20.04 H new ATOM 0 HH21 ARG A 26 -13.769 -5.479 3.964 1.00 43.11 H new ATOM 0 HH22 ARG A 26 -15.018 -5.669 5.200 1.00 43.11 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 1.019 1.447 -0.186 1.00 11.54 ZN HETATM 313 ZN ZN A 120 1.624 2.439 2.467 1.00 54.40 ZN