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 180:sc= 0.0778 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.330 2.469 -7.299 1.00 51.51 N ATOM 2 CA GLY A 1 9.241 3.254 -7.900 1.00 42.15 C ATOM 3 C GLY A 1 8.564 4.127 -6.854 1.00 41.25 C ATOM 4 O GLY A 1 8.088 3.616 -5.834 1.00 2.21 O ATOM 0 H1 GLY A 1 10.778 1.881 -8.030 1.00 51.51 H new ATOM 0 H2 GLY A 1 11.038 3.113 -6.891 1.00 51.51 H new ATOM 0 H3 GLY A 1 9.945 1.858 -6.551 1.00 51.51 H new ATOM 0 HA2 GLY A 1 9.636 3.879 -8.701 1.00 42.15 H new ATOM 0 HA3 GLY A 1 8.509 2.584 -8.350 1.00 42.15 H new ATOM 8 N SER A 2 8.503 5.435 -7.118 1.00 13.03 N ATOM 9 CA SER A 2 7.928 6.456 -6.255 1.00 60.31 C ATOM 10 C SER A 2 6.546 6.106 -5.705 1.00 14.30 C ATOM 11 O SER A 2 5.657 5.587 -6.400 1.00 22.42 O ATOM 12 CB SER A 2 7.854 7.777 -7.027 1.00 24.45 C ATOM 13 OG SER A 2 9.150 8.199 -7.402 1.00 54.51 O ATOM 0 H SER A 2 8.874 5.824 -7.985 1.00 13.03 H new ATOM 0 HA SER A 2 8.584 6.536 -5.388 1.00 60.31 H new ATOM 0 HB2 SER A 2 7.233 7.653 -7.914 1.00 24.45 H new ATOM 0 HB3 SER A 2 7.380 8.540 -6.410 1.00 24.45 H new ATOM 0 HG SER A 2 9.089 9.043 -7.896 1.00 54.51 H new ATOM 19 N GLY A 3 6.336 6.494 -4.450 1.00 12.53 N ATOM 20 CA GLY A 3 5.107 6.284 -3.720 1.00 31.22 C ATOM 21 C GLY A 3 5.389 5.465 -2.473 1.00 51.30 C ATOM 22 O GLY A 3 6.271 5.806 -1.683 1.00 21.23 O ATOM 0 H GLY A 3 7.046 6.979 -3.902 1.00 12.53 H new ATOM 0 HA2 GLY A 3 4.667 7.243 -3.446 1.00 31.22 H new ATOM 0 HA3 GLY A 3 4.382 5.769 -4.350 1.00 31.22 H new ATOM 26 N CYS A 4 4.600 4.413 -2.267 1.00 3.14 N ATOM 27 CA CYS A 4 4.743 3.520 -1.129 1.00 11.44 C ATOM 28 C CYS A 4 6.158 2.965 -1.052 1.00 45.05 C ATOM 29 O CYS A 4 6.691 2.468 -2.041 1.00 43.42 O ATOM 30 CB CYS A 4 3.779 2.344 -1.282 1.00 73.02 C ATOM 31 SG CYS A 4 2.158 2.608 -0.509 1.00 54.45 S ATOM 0 H CYS A 4 3.837 4.157 -2.894 1.00 3.14 H new ATOM 0 HA CYS A 4 4.525 4.086 -0.223 1.00 11.44 H new ATOM 0 HB2 CYS A 4 3.635 2.142 -2.343 1.00 73.02 H new ATOM 0 HB3 CYS A 4 4.236 1.455 -0.848 1.00 73.02 H new ATOM 36 N ASP A 5 6.724 3.018 0.146 1.00 14.32 N ATOM 37 CA ASP A 5 8.048 2.514 0.415 1.00 31.42 C ATOM 38 C ASP A 5 7.929 1.018 0.681 1.00 73.00 C ATOM 39 O ASP A 5 6.823 0.480 0.581 1.00 52.21 O ATOM 40 CB ASP A 5 8.576 3.252 1.643 1.00 5.34 C ATOM 41 CG ASP A 5 10.054 3.459 1.441 1.00 2.22 C ATOM 42 OD1 ASP A 5 10.399 4.233 0.523 1.00 64.23 O ATOM 43 OD2 ASP A 5 10.843 2.787 2.125 1.00 25.52 O ATOM 0 H ASP A 5 6.264 3.419 0.963 1.00 14.32 H new ATOM 0 HA ASP A 5 8.733 2.670 -0.419 1.00 31.42 H new ATOM 0 HB2 ASP A 5 8.067 4.208 1.765 1.00 5.34 H new ATOM 0 HB3 ASP A 5 8.389 2.674 2.548 1.00 5.34 H new ATOM 48 N ASP A 6 8.999 0.320 1.041 1.00 65.30 N ATOM 49 CA ASP A 6 8.914 -1.113 1.334 1.00 40.33 C ATOM 50 C ASP A 6 8.451 -1.329 2.774 1.00 52.33 C ATOM 51 O ASP A 6 7.698 -2.269 3.039 1.00 42.05 O ATOM 52 CB ASP A 6 10.248 -1.827 1.127 1.00 3.13 C ATOM 53 CG ASP A 6 11.266 -1.430 2.187 1.00 73.55 C ATOM 54 OD1 ASP A 6 11.882 -0.366 1.987 1.00 34.45 O ATOM 55 OD2 ASP A 6 11.408 -2.145 3.202 1.00 74.44 O ATOM 0 H ASP A 6 9.934 0.717 1.138 1.00 65.30 H new ATOM 0 HA ASP A 6 8.192 -1.537 0.637 1.00 40.33 H new ATOM 0 HB2 ASP A 6 10.093 -2.905 1.157 1.00 3.13 H new ATOM 0 HB3 ASP A 6 10.640 -1.588 0.138 1.00 3.13 H new ATOM 60 N LYS A 7 8.790 -0.411 3.685 1.00 31.25 N ATOM 61 CA LYS A 7 8.429 -0.511 5.101 1.00 22.14 C ATOM 62 C LYS A 7 6.981 -0.130 5.396 1.00 50.23 C ATOM 63 O LYS A 7 6.427 -0.520 6.414 1.00 25.13 O ATOM 64 CB LYS A 7 9.409 0.346 5.933 1.00 62.22 C ATOM 65 CG LYS A 7 9.307 1.869 5.720 1.00 43.22 C ATOM 66 CD LYS A 7 10.389 2.690 6.450 1.00 45.34 C ATOM 67 CE LYS A 7 10.295 2.607 7.980 1.00 62.21 C ATOM 68 NZ LYS A 7 11.214 3.540 8.674 1.00 54.51 N ATOM 0 H LYS A 7 9.326 0.427 3.458 1.00 31.25 H new ATOM 0 HA LYS A 7 8.511 -1.561 5.384 1.00 22.14 H new ATOM 0 HB2 LYS A 7 9.244 0.133 6.989 1.00 62.22 H new ATOM 0 HB3 LYS A 7 10.426 0.032 5.700 1.00 62.22 H new ATOM 0 HG2 LYS A 7 9.368 2.079 4.652 1.00 43.22 H new ATOM 0 HG3 LYS A 7 8.326 2.205 6.055 1.00 43.22 H new ATOM 0 HD2 LYS A 7 11.372 2.341 6.135 1.00 45.34 H new ATOM 0 HD3 LYS A 7 10.309 3.733 6.145 1.00 45.34 H new ATOM 0 HE2 LYS A 7 9.271 2.821 8.287 1.00 62.21 H new ATOM 0 HE3 LYS A 7 10.516 1.588 8.296 1.00 62.21 H new ATOM 0 HZ1 LYS A 7 11.103 3.436 9.703 1.00 54.51 H new ATOM 0 HZ2 LYS A 7 12.196 3.322 8.408 1.00 54.51 H new ATOM 0 HZ3 LYS A 7 10.989 4.517 8.399 1.00 54.51 H new ATOM 82 N CYS A 8 6.342 0.588 4.475 1.00 54.23 N ATOM 83 CA CYS A 8 4.980 1.091 4.591 1.00 24.04 C ATOM 84 C CYS A 8 3.795 0.112 4.628 1.00 72.04 C ATOM 85 O CYS A 8 2.683 0.539 4.284 1.00 13.40 O ATOM 86 CB CYS A 8 4.759 2.192 3.569 1.00 24.32 C ATOM 87 SG CYS A 8 4.278 1.687 1.925 1.00 25.30 S ATOM 0 H CYS A 8 6.780 0.845 3.591 1.00 54.23 H new ATOM 0 HA CYS A 8 4.953 1.453 5.619 1.00 24.04 H new ATOM 0 HB2 CYS A 8 3.992 2.864 3.955 1.00 24.32 H new ATOM 0 HB3 CYS A 8 5.679 2.771 3.490 1.00 24.32 H new ATOM 92 N GLY A 9 3.953 -1.183 4.883 1.00 65.14 N ATOM 93 CA GLY A 9 2.850 -2.110 4.993 1.00 0.41 C ATOM 94 C GLY A 9 2.379 -2.622 3.667 1.00 33.34 C ATOM 95 O GLY A 9 1.282 -3.181 3.613 1.00 13.15 O ATOM 0 H GLY A 9 4.866 -1.616 5.020 1.00 65.14 H new ATOM 0 HA2 GLY A 9 3.152 -2.953 5.615 1.00 0.41 H new ATOM 0 HA3 GLY A 9 2.020 -1.620 5.502 1.00 0.41 H new ATOM 99 N CYS A 10 3.108 -2.318 2.588 1.00 0.53 N ATOM 100 CA CYS A 10 2.755 -2.804 1.279 1.00 51.22 C ATOM 101 C CYS A 10 3.792 -3.680 0.591 1.00 22.44 C ATOM 102 O CYS A 10 4.990 -3.510 0.788 1.00 0.32 O ATOM 103 CB CYS A 10 2.506 -1.686 0.262 1.00 31.51 C ATOM 104 SG CYS A 10 1.246 -0.448 0.591 1.00 53.23 S ATOM 0 H CYS A 10 3.945 -1.736 2.611 1.00 0.53 H new ATOM 0 HA CYS A 10 1.861 -3.379 1.521 1.00 51.22 H new ATOM 0 HB2 CYS A 10 3.450 -1.160 0.119 1.00 31.51 H new ATOM 0 HB3 CYS A 10 2.257 -2.159 -0.688 1.00 31.51 H new ATOM 109 N ALA A 11 3.296 -4.520 -0.324 1.00 23.15 N ATOM 110 CA ALA A 11 4.133 -5.379 -1.147 1.00 31.34 C ATOM 111 C ALA A 11 4.980 -4.443 -2.032 1.00 21.10 C ATOM 112 O ALA A 11 4.628 -3.264 -2.205 1.00 64.02 O ATOM 113 CB ALA A 11 3.237 -6.281 -2.006 1.00 20.51 C ATOM 0 H ALA A 11 2.298 -4.618 -0.510 1.00 23.15 H new ATOM 0 HA ALA A 11 4.777 -6.023 -0.547 1.00 31.34 H new ATOM 0 HB1 ALA A 11 3.859 -6.928 -2.625 1.00 20.51 H new ATOM 0 HB2 ALA A 11 2.609 -6.893 -1.358 1.00 20.51 H new ATOM 0 HB3 ALA A 11 2.606 -5.664 -2.645 1.00 20.51 H new ATOM 119 N VAL A 12 6.046 -4.966 -2.633 1.00 41.21 N ATOM 120 CA VAL A 12 6.961 -4.203 -3.480 1.00 35.13 C ATOM 121 C VAL A 12 7.099 -4.919 -4.834 1.00 51.11 C ATOM 122 O VAL A 12 7.275 -6.139 -4.814 1.00 13.33 O ATOM 123 CB VAL A 12 8.313 -4.046 -2.749 1.00 73.22 C ATOM 124 CG1 VAL A 12 9.276 -3.144 -3.526 1.00 42.45 C ATOM 125 CG2 VAL A 12 8.139 -3.422 -1.354 1.00 25.41 C ATOM 0 H VAL A 12 6.303 -5.949 -2.544 1.00 41.21 H new ATOM 0 HA VAL A 12 6.578 -3.201 -3.675 1.00 35.13 H new ATOM 0 HB VAL A 12 8.719 -5.054 -2.666 1.00 73.22 H new ATOM 0 HG11 VAL A 12 10.215 -3.058 -2.980 1.00 42.45 H new ATOM 0 HG12 VAL A 12 9.466 -3.576 -4.509 1.00 42.45 H new ATOM 0 HG13 VAL A 12 8.833 -2.155 -3.644 1.00 42.45 H new ATOM 0 HG21 VAL A 12 9.113 -3.329 -0.873 1.00 25.41 H new ATOM 0 HG22 VAL A 12 7.686 -2.435 -1.451 1.00 25.41 H new ATOM 0 HG23 VAL A 12 7.495 -4.059 -0.748 1.00 25.41 H new ATOM 135 N PRO A 13 6.884 -4.257 -5.990 1.00 62.34 N ATOM 136 CA PRO A 13 6.472 -2.865 -6.104 1.00 3.33 C ATOM 137 C PRO A 13 5.022 -2.828 -5.595 1.00 34.13 C ATOM 138 O PRO A 13 4.310 -3.838 -5.662 1.00 54.11 O ATOM 139 CB PRO A 13 6.618 -2.509 -7.585 1.00 61.44 C ATOM 140 CG PRO A 13 6.403 -3.839 -8.309 1.00 25.14 C ATOM 141 CD PRO A 13 6.852 -4.898 -7.297 1.00 41.40 C ATOM 0 HA PRO A 13 7.054 -2.145 -5.529 1.00 3.33 H new ATOM 0 HB2 PRO A 13 5.883 -1.765 -7.891 1.00 61.44 H new ATOM 0 HB3 PRO A 13 7.602 -2.092 -7.800 1.00 61.44 H new ATOM 0 HG2 PRO A 13 5.359 -3.975 -8.590 1.00 25.14 H new ATOM 0 HG3 PRO A 13 6.989 -3.892 -9.226 1.00 25.14 H new ATOM 0 HD2 PRO A 13 6.164 -5.744 -7.294 1.00 41.40 H new ATOM 0 HD3 PRO A 13 7.836 -5.288 -7.559 1.00 41.40 H new ATOM 149 N CYS A 14 4.537 -1.702 -5.072 1.00 40.32 N ATOM 150 CA CYS A 14 3.171 -1.712 -4.558 1.00 21.32 C ATOM 151 C CYS A 14 2.124 -1.792 -5.679 1.00 14.15 C ATOM 152 O CYS A 14 2.136 -0.942 -6.564 1.00 24.13 O ATOM 153 CB CYS A 14 2.928 -0.518 -3.643 1.00 75.43 C ATOM 154 SG CYS A 14 1.329 -0.633 -2.769 1.00 20.51 S ATOM 0 H CYS A 14 5.038 -0.817 -4.995 1.00 40.32 H new ATOM 0 HA CYS A 14 3.054 -2.620 -3.966 1.00 21.32 H new ATOM 0 HB2 CYS A 14 3.735 -0.451 -2.913 1.00 75.43 H new ATOM 0 HB3 CYS A 14 2.954 0.399 -4.231 1.00 75.43 H new ATOM 159 N PRO A 15 1.155 -2.727 -5.616 1.00 44.44 N ATOM 160 CA PRO A 15 0.122 -2.847 -6.639 1.00 15.14 C ATOM 161 C PRO A 15 -0.855 -1.665 -6.631 1.00 53.32 C ATOM 162 O PRO A 15 -1.238 -1.201 -7.704 1.00 12.30 O ATOM 163 CB PRO A 15 -0.603 -4.161 -6.354 1.00 4.23 C ATOM 164 CG PRO A 15 -0.319 -4.437 -4.889 1.00 12.14 C ATOM 165 CD PRO A 15 1.035 -3.795 -4.635 1.00 65.13 C ATOM 0 HA PRO A 15 0.571 -2.839 -7.632 1.00 15.14 H new ATOM 0 HB2 PRO A 15 -1.673 -4.074 -6.542 1.00 4.23 H new ATOM 0 HB3 PRO A 15 -0.232 -4.965 -6.989 1.00 4.23 H new ATOM 0 HG2 PRO A 15 -1.088 -4.007 -4.248 1.00 12.14 H new ATOM 0 HG3 PRO A 15 -0.295 -5.507 -4.684 1.00 12.14 H new ATOM 0 HD2 PRO A 15 1.098 -3.403 -3.620 1.00 65.13 H new ATOM 0 HD3 PRO A 15 1.840 -4.521 -4.747 1.00 65.13 H new ATOM 173 N GLY A 16 -1.272 -1.177 -5.452 1.00 53.33 N ATOM 174 CA GLY A 16 -2.197 -0.046 -5.318 1.00 53.14 C ATOM 175 C GLY A 16 -3.538 -0.440 -4.701 1.00 55.51 C ATOM 176 O GLY A 16 -4.011 0.258 -3.806 1.00 53.01 O ATOM 0 H GLY A 16 -0.972 -1.562 -4.557 1.00 53.33 H new ATOM 0 HA2 GLY A 16 -1.733 0.725 -4.703 1.00 53.14 H new ATOM 0 HA3 GLY A 16 -2.371 0.392 -6.301 1.00 53.14 H new ATOM 180 N GLY A 17 -4.085 -1.598 -5.074 1.00 53.25 N ATOM 181 CA GLY A 17 -5.365 -2.082 -4.571 1.00 24.20 C ATOM 182 C GLY A 17 -5.251 -2.943 -3.338 1.00 3.04 C ATOM 183 O GLY A 17 -4.730 -2.492 -2.324 1.00 5.43 O ATOM 0 H GLY A 17 -3.644 -2.231 -5.741 1.00 53.25 H new ATOM 0 HA2 GLY A 17 -6.003 -1.227 -4.347 1.00 24.20 H new ATOM 0 HA3 GLY A 17 -5.860 -2.653 -5.356 1.00 24.20 H new ATOM 187 N THR A 18 -5.641 -4.211 -3.469 1.00 40.02 N ATOM 188 CA THR A 18 -5.634 -5.236 -2.435 1.00 61.25 C ATOM 189 C THR A 18 -4.265 -5.295 -1.736 1.00 40.34 C ATOM 190 O THR A 18 -4.192 -5.404 -0.514 1.00 14.23 O ATOM 191 CB THR A 18 -6.067 -6.569 -3.080 1.00 54.21 C ATOM 192 OG1 THR A 18 -7.144 -6.356 -3.981 1.00 44.32 O ATOM 193 CG2 THR A 18 -6.513 -7.582 -2.036 1.00 41.11 C ATOM 0 H THR A 18 -5.992 -4.568 -4.358 1.00 40.02 H new ATOM 0 HA THR A 18 -6.345 -5.003 -1.642 1.00 61.25 H new ATOM 0 HB THR A 18 -5.199 -6.961 -3.609 1.00 54.21 H new ATOM 0 HG1 THR A 18 -7.407 -7.210 -4.384 1.00 44.32 H new ATOM 0 HG21 THR A 18 -6.810 -8.507 -2.530 1.00 41.11 H new ATOM 0 HG22 THR A 18 -5.690 -7.785 -1.351 1.00 41.11 H new ATOM 0 HG23 THR A 18 -7.359 -7.181 -1.478 1.00 41.11 H new ATOM 201 N GLY A 19 -3.161 -5.098 -2.466 1.00 23.23 N ATOM 202 CA GLY A 19 -1.820 -5.104 -1.891 1.00 64.42 C ATOM 203 C GLY A 19 -1.448 -3.746 -1.281 1.00 65.41 C ATOM 204 O GLY A 19 -0.260 -3.463 -1.072 1.00 14.30 O ATOM 0 H GLY A 19 -3.177 -4.930 -3.472 1.00 23.23 H new ATOM 0 HA2 GLY A 19 -1.759 -5.875 -1.123 1.00 64.42 H new ATOM 0 HA3 GLY A 19 -1.096 -5.365 -2.663 1.00 64.42 H new ATOM 208 N CYS A 20 -2.425 -2.869 -1.009 1.00 35.41 N ATOM 209 CA CYS A 20 -2.193 -1.571 -0.394 1.00 61.34 C ATOM 210 C CYS A 20 -3.016 -1.252 0.878 1.00 54.43 C ATOM 211 O CYS A 20 -3.829 -0.329 0.865 1.00 20.15 O ATOM 212 CB CYS A 20 -2.348 -0.463 -1.426 1.00 5.30 C ATOM 213 SG CYS A 20 -1.587 1.083 -0.882 1.00 53.23 S ATOM 0 H CYS A 20 -3.407 -3.051 -1.216 1.00 35.41 H new ATOM 0 HA CYS A 20 -1.166 -1.625 -0.032 1.00 61.34 H new ATOM 0 HB2 CYS A 20 -1.896 -0.778 -2.366 1.00 5.30 H new ATOM 0 HB3 CYS A 20 -3.407 -0.296 -1.622 1.00 5.30 H new ATOM 218 N ARG A 21 -2.687 -1.847 2.027 1.00 61.44 N ATOM 219 CA ARG A 21 -3.345 -1.627 3.335 1.00 32.11 C ATOM 220 C ARG A 21 -3.136 -0.202 3.925 1.00 32.23 C ATOM 221 O ARG A 21 -3.300 -0.015 5.128 1.00 73.21 O ATOM 222 CB ARG A 21 -2.798 -2.697 4.321 1.00 74.22 C ATOM 223 CG ARG A 21 -3.325 -4.126 4.102 1.00 3.13 C ATOM 224 CD ARG A 21 -4.780 -4.329 4.547 1.00 60.41 C ATOM 225 NE ARG A 21 -4.945 -4.267 6.009 1.00 4.22 N ATOM 226 CZ ARG A 21 -5.215 -5.287 6.833 1.00 33.21 C ATOM 227 NH1 ARG A 21 -5.246 -6.539 6.398 1.00 21.43 N ATOM 228 NH2 ARG A 21 -5.456 -5.072 8.115 1.00 14.25 N ATOM 0 H ARG A 21 -1.926 -2.524 2.083 1.00 61.44 H new ATOM 0 HA ARG A 21 -4.421 -1.718 3.185 1.00 32.11 H new ATOM 0 HB2 ARG A 21 -1.711 -2.713 4.246 1.00 74.22 H new ATOM 0 HB3 ARG A 21 -3.043 -2.389 5.337 1.00 74.22 H new ATOM 0 HG2 ARG A 21 -3.241 -4.375 3.044 1.00 3.13 H new ATOM 0 HG3 ARG A 21 -2.689 -4.824 4.645 1.00 3.13 H new ATOM 0 HD2 ARG A 21 -5.406 -3.567 4.083 1.00 60.41 H new ATOM 0 HD3 ARG A 21 -5.134 -5.295 4.187 1.00 60.41 H new ATOM 0 HE ARG A 21 -4.843 -3.348 6.440 1.00 4.22 H new ATOM 0 HH11 ARG A 21 -5.062 -6.742 5.416 1.00 21.43 H new ATOM 0 HH12 ARG A 21 -5.454 -7.299 7.046 1.00 21.43 H new ATOM 0 HH21 ARG A 21 -5.437 -4.122 8.485 1.00 14.25 H new ATOM 0 HH22 ARG A 21 -5.661 -5.856 8.734 1.00 14.25 H new ATOM 242 N CYS A 22 -2.681 0.785 3.141 1.00 42.24 N ATOM 243 CA CYS A 22 -2.402 2.167 3.556 1.00 42.41 C ATOM 244 C CYS A 22 -3.511 3.193 3.301 1.00 4.52 C ATOM 245 O CYS A 22 -3.381 4.310 3.808 1.00 52.44 O ATOM 246 CB CYS A 22 -1.217 2.705 2.735 1.00 25.03 C ATOM 247 SG CYS A 22 0.471 2.280 3.181 1.00 0.04 S ATOM 0 H CYS A 22 -2.488 0.634 2.151 1.00 42.24 H new ATOM 0 HA CYS A 22 -2.245 2.081 4.631 1.00 42.41 H new ATOM 0 HB2 CYS A 22 -1.368 2.384 1.704 1.00 25.03 H new ATOM 0 HB3 CYS A 22 -1.288 3.793 2.743 1.00 25.03 H new ATOM 252 N THR A 23 -4.532 2.903 2.494 1.00 63.32 N ATOM 253 CA THR A 23 -5.568 3.894 2.209 1.00 24.32 C ATOM 254 C THR A 23 -6.911 3.504 2.814 1.00 72.15 C ATOM 255 O THR A 23 -7.139 2.348 3.184 1.00 45.15 O ATOM 256 CB THR A 23 -5.589 4.175 0.692 1.00 53.03 C ATOM 257 OG1 THR A 23 -6.278 5.377 0.421 1.00 22.41 O ATOM 258 CG2 THR A 23 -6.194 3.037 -0.139 1.00 50.11 C ATOM 0 H THR A 23 -4.663 2.003 2.032 1.00 63.32 H new ATOM 0 HA THR A 23 -5.334 4.838 2.700 1.00 24.32 H new ATOM 0 HB THR A 23 -4.545 4.262 0.392 1.00 53.03 H new ATOM 0 HG1 THR A 23 -6.281 5.542 -0.545 1.00 22.41 H new ATOM 0 HG21 THR A 23 -6.174 3.307 -1.195 1.00 50.11 H new ATOM 0 HG22 THR A 23 -5.614 2.127 0.014 1.00 50.11 H new ATOM 0 HG23 THR A 23 -7.224 2.867 0.173 1.00 50.11 H new ATOM 266 N SER A 24 -7.782 4.503 2.930 1.00 73.43 N ATOM 267 CA SER A 24 -9.118 4.389 3.457 1.00 2.43 C ATOM 268 C SER A 24 -10.041 4.635 2.280 1.00 53.22 C ATOM 269 O SER A 24 -10.180 5.764 1.814 1.00 52.31 O ATOM 270 CB SER A 24 -9.361 5.387 4.596 1.00 22.23 C ATOM 271 OG SER A 24 -10.678 5.240 5.091 1.00 22.52 O ATOM 0 H SER A 24 -7.554 5.455 2.642 1.00 73.43 H new ATOM 0 HA SER A 24 -9.294 3.407 3.897 1.00 2.43 H new ATOM 0 HB2 SER A 24 -8.641 5.220 5.397 1.00 22.23 H new ATOM 0 HB3 SER A 24 -9.209 6.405 4.238 1.00 22.23 H new ATOM 0 HG SER A 24 -10.827 5.879 5.819 1.00 22.52 H new ATOM 277 N ALA A 25 -10.609 3.554 1.779 1.00 34.53 N ATOM 278 CA ALA A 25 -11.564 3.440 0.690 1.00 22.51 C ATOM 279 C ALA A 25 -12.597 2.432 1.209 1.00 22.03 C ATOM 280 O ALA A 25 -12.371 1.855 2.289 1.00 63.35 O ATOM 281 CB ALA A 25 -10.847 2.972 -0.579 1.00 31.41 C ATOM 0 H ALA A 25 -10.390 2.636 2.166 1.00 34.53 H new ATOM 0 HA ALA A 25 -12.044 4.379 0.415 1.00 22.51 H new ATOM 0 HB1 ALA A 25 -11.567 2.888 -1.393 1.00 31.41 H new ATOM 0 HB2 ALA A 25 -10.076 3.694 -0.849 1.00 31.41 H new ATOM 0 HB3 ALA A 25 -10.387 2.000 -0.400 1.00 31.41 H new ATOM 287 N ARG A 26 -13.710 2.195 0.513 1.00 2.43 N ATOM 288 CA ARG A 26 -14.707 1.233 0.986 1.00 12.33 C ATOM 289 C ARG A 26 -14.624 -0.001 0.121 1.00 54.02 C ATOM 290 O ARG A 26 -13.823 -0.884 0.480 1.00 45.22 O ATOM 291 CB ARG A 26 -16.102 1.875 1.109 1.00 72.43 C ATOM 292 CG ARG A 26 -17.114 0.979 1.849 1.00 33.30 C ATOM 293 CD ARG A 26 -16.681 0.687 3.297 1.00 1.44 C ATOM 294 NE ARG A 26 -17.665 -0.112 4.037 1.00 53.24 N ATOM 295 CZ ARG A 26 -18.728 0.324 4.718 1.00 12.33 C ATOM 296 NH1 ARG A 26 -19.035 1.616 4.776 1.00 74.33 N ATOM 297 NH2 ARG A 26 -19.486 -0.550 5.363 1.00 30.34 N ATOM 0 H ARG A 26 -13.942 2.650 -0.370 1.00 2.43 H new ATOM 0 HA ARG A 26 -14.495 0.913 2.006 1.00 12.33 H new ATOM 0 HB2 ARG A 26 -16.013 2.825 1.636 1.00 72.43 H new ATOM 0 HB3 ARG A 26 -16.483 2.097 0.112 1.00 72.43 H new ATOM 0 HG2 ARG A 26 -18.090 1.464 1.854 1.00 33.30 H new ATOM 0 HG3 ARG A 26 -17.228 0.039 1.309 1.00 33.30 H new ATOM 0 HD2 ARG A 26 -15.727 0.160 3.286 1.00 1.44 H new ATOM 0 HD3 ARG A 26 -16.519 1.630 3.820 1.00 1.44 H new ATOM 0 HE ARG A 26 -17.520 -1.122 4.030 1.00 53.24 H new ATOM 0 HH11 ARG A 26 -18.453 2.301 4.293 1.00 74.33 H new ATOM 0 HH12 ARG A 26 -19.853 1.923 5.303 1.00 74.33 H new ATOM 0 HH21 ARG A 26 -19.255 -1.543 5.336 1.00 30.34 H new ATOM 0 HH22 ARG A 26 -20.301 -0.230 5.887 1.00 30.34 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.728 1.080 -1.114 1.00 74.53 ZN HETATM 313 ZN ZN A 120 1.931 1.525 1.616 1.00 53.12 ZN