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= 0.0383 (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= 0.142 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 4.887 10.856 -9.021 1.00 2.23 N ATOM 2 CA GLY A 1 4.347 11.482 -7.811 1.00 44.41 C ATOM 3 C GLY A 1 4.394 10.532 -6.632 1.00 60.24 C ATOM 4 O GLY A 1 5.286 9.682 -6.552 1.00 75.51 O ATOM 0 H1 GLY A 1 5.327 11.583 -9.621 1.00 2.23 H new ATOM 0 H2 GLY A 1 5.600 10.147 -8.756 1.00 2.23 H new ATOM 0 H3 GLY A 1 4.117 10.394 -9.546 1.00 2.23 H new ATOM 0 HA2 GLY A 1 4.917 12.382 -7.579 1.00 44.41 H new ATOM 0 HA3 GLY A 1 3.318 11.794 -7.989 1.00 44.41 H new ATOM 8 N SER A 2 3.453 10.690 -5.700 1.00 75.10 N ATOM 9 CA SER A 2 3.355 9.871 -4.509 1.00 13.45 C ATOM 10 C SER A 2 3.308 8.400 -4.889 1.00 33.11 C ATOM 11 O SER A 2 2.576 7.977 -5.789 1.00 14.21 O ATOM 12 CB SER A 2 2.103 10.243 -3.717 1.00 41.51 C ATOM 13 OG SER A 2 2.259 11.522 -3.146 1.00 33.30 O ATOM 0 H SER A 2 2.729 11.406 -5.760 1.00 75.10 H new ATOM 0 HA SER A 2 4.233 10.049 -3.888 1.00 13.45 H new ATOM 0 HB2 SER A 2 1.231 10.231 -4.371 1.00 41.51 H new ATOM 0 HB3 SER A 2 1.924 9.505 -2.935 1.00 41.51 H new ATOM 0 HG SER A 2 1.452 11.755 -2.641 1.00 33.30 H new ATOM 19 N GLY A 3 4.112 7.610 -4.198 1.00 60.10 N ATOM 20 CA GLY A 3 4.228 6.180 -4.370 1.00 72.22 C ATOM 21 C GLY A 3 4.379 5.567 -2.992 1.00 5.23 C ATOM 22 O GLY A 3 4.283 6.265 -1.972 1.00 32.50 O ATOM 0 H GLY A 3 4.728 7.969 -3.469 1.00 60.10 H new ATOM 0 HA2 GLY A 3 3.347 5.781 -4.873 1.00 72.22 H new ATOM 0 HA3 GLY A 3 5.088 5.937 -4.994 1.00 72.22 H new ATOM 26 N CYS A 4 4.521 4.249 -2.941 1.00 43.31 N ATOM 27 CA CYS A 4 4.707 3.532 -1.699 1.00 31.41 C ATOM 28 C CYS A 4 6.078 2.877 -1.712 1.00 23.41 C ATOM 29 O CYS A 4 6.774 2.842 -2.721 1.00 31.43 O ATOM 30 CB CYS A 4 3.665 2.426 -1.514 1.00 63.13 C ATOM 31 SG CYS A 4 1.873 2.644 -1.770 1.00 40.45 S ATOM 0 H CYS A 4 4.509 3.650 -3.767 1.00 43.31 H new ATOM 0 HA CYS A 4 4.606 4.249 -0.885 1.00 31.41 H new ATOM 0 HB2 CYS A 4 3.968 1.612 -2.173 1.00 63.13 H new ATOM 0 HB3 CYS A 4 3.783 2.068 -0.491 1.00 63.13 H new ATOM 36 N ASP A 5 6.437 2.335 -0.562 1.00 73.05 N ATOM 37 CA ASP A 5 7.656 1.626 -0.287 1.00 61.25 C ATOM 38 C ASP A 5 7.260 0.607 0.770 1.00 73.51 C ATOM 39 O ASP A 5 6.109 0.592 1.232 1.00 64.14 O ATOM 40 CB ASP A 5 8.751 2.553 0.233 1.00 3.44 C ATOM 41 CG ASP A 5 10.047 1.771 0.328 1.00 34.15 C ATOM 42 OD1 ASP A 5 10.497 1.307 -0.743 1.00 55.34 O ATOM 43 OD2 ASP A 5 10.475 1.526 1.476 1.00 25.35 O ATOM 0 H ASP A 5 5.834 2.388 0.259 1.00 73.05 H new ATOM 0 HA ASP A 5 8.072 1.168 -1.184 1.00 61.25 H new ATOM 0 HB2 ASP A 5 8.873 3.406 -0.435 1.00 3.44 H new ATOM 0 HB3 ASP A 5 8.477 2.950 1.210 1.00 3.44 H new ATOM 48 N ASP A 6 8.179 -0.235 1.175 1.00 14.04 N ATOM 49 CA ASP A 6 7.956 -1.275 2.161 1.00 75.24 C ATOM 50 C ASP A 6 7.644 -0.606 3.497 1.00 51.00 C ATOM 51 O ASP A 6 6.696 -1.016 4.178 1.00 2.24 O ATOM 52 CB ASP A 6 9.154 -2.221 2.162 1.00 13.12 C ATOM 53 CG ASP A 6 9.371 -2.885 0.792 1.00 54.44 C ATOM 54 OD1 ASP A 6 8.551 -2.687 -0.137 1.00 34.11 O ATOM 55 OD2 ASP A 6 10.427 -3.538 0.626 1.00 54.11 O ATOM 0 H ASP A 6 9.135 -0.218 0.819 1.00 14.04 H new ATOM 0 HA ASP A 6 7.095 -1.903 1.931 1.00 75.24 H new ATOM 0 HB2 ASP A 6 10.051 -1.668 2.442 1.00 13.12 H new ATOM 0 HB3 ASP A 6 9.005 -2.992 2.918 1.00 13.12 H new ATOM 60 N LYS A 7 8.331 0.506 3.818 1.00 0.00 N ATOM 61 CA LYS A 7 8.095 1.272 5.051 1.00 24.21 C ATOM 62 C LYS A 7 6.670 1.839 5.071 1.00 33.42 C ATOM 63 O LYS A 7 6.199 2.283 6.117 1.00 10.21 O ATOM 64 CB LYS A 7 9.120 2.417 5.213 1.00 2.41 C ATOM 65 CG LYS A 7 10.553 1.958 5.529 1.00 4.25 C ATOM 66 CD LYS A 7 10.766 1.479 6.979 1.00 12.43 C ATOM 67 CE LYS A 7 11.482 2.480 7.905 1.00 64.33 C ATOM 68 NZ LYS A 7 10.644 3.612 8.354 1.00 64.32 N ATOM 0 H LYS A 7 9.065 0.897 3.228 1.00 0.00 H new ATOM 0 HA LYS A 7 8.217 0.586 5.889 1.00 24.21 H new ATOM 0 HB2 LYS A 7 9.136 3.005 4.295 1.00 2.41 H new ATOM 0 HB3 LYS A 7 8.781 3.079 6.010 1.00 2.41 H new ATOM 0 HG2 LYS A 7 10.820 1.149 4.850 1.00 4.25 H new ATOM 0 HG3 LYS A 7 11.238 2.782 5.328 1.00 4.25 H new ATOM 0 HD2 LYS A 7 9.794 1.240 7.412 1.00 12.43 H new ATOM 0 HD3 LYS A 7 11.342 0.554 6.958 1.00 12.43 H new ATOM 0 HE2 LYS A 7 11.848 1.946 8.782 1.00 64.33 H new ATOM 0 HE3 LYS A 7 12.355 2.875 7.385 1.00 64.33 H new ATOM 0 HZ1 LYS A 7 11.203 4.235 8.971 1.00 64.32 H new ATOM 0 HZ2 LYS A 7 10.315 4.150 7.527 1.00 64.32 H new ATOM 0 HZ3 LYS A 7 9.824 3.249 8.880 1.00 64.32 H new ATOM 82 N CYS A 8 5.962 1.859 3.933 1.00 72.32 N ATOM 83 CA CYS A 8 4.594 2.356 3.839 1.00 22.32 C ATOM 84 C CYS A 8 3.615 1.424 4.555 1.00 22.41 C ATOM 85 O CYS A 8 2.503 1.856 4.848 1.00 52.43 O ATOM 86 CB CYS A 8 4.185 2.491 2.366 1.00 50.25 C ATOM 87 SG CYS A 8 2.636 3.363 2.025 1.00 11.21 S ATOM 0 H CYS A 8 6.334 1.525 3.044 1.00 72.32 H new ATOM 0 HA CYS A 8 4.558 3.332 4.323 1.00 22.32 H new ATOM 0 HB2 CYS A 8 4.987 3.005 1.836 1.00 50.25 H new ATOM 0 HB3 CYS A 8 4.112 1.490 1.941 1.00 50.25 H new ATOM 92 N GLY A 9 3.956 0.153 4.788 1.00 71.22 N ATOM 93 CA GLY A 9 3.086 -0.791 5.469 1.00 73.42 C ATOM 94 C GLY A 9 2.249 -1.576 4.472 1.00 71.50 C ATOM 95 O GLY A 9 1.242 -2.173 4.862 1.00 44.10 O ATOM 0 H GLY A 9 4.851 -0.246 4.505 1.00 71.22 H new ATOM 0 HA2 GLY A 9 3.685 -1.478 6.067 1.00 73.42 H new ATOM 0 HA3 GLY A 9 2.432 -0.257 6.158 1.00 73.42 H new ATOM 99 N CYS A 10 2.544 -1.447 3.171 1.00 23.01 N ATOM 100 CA CYS A 10 1.822 -2.195 2.161 1.00 24.33 C ATOM 101 C CYS A 10 2.490 -3.575 2.046 1.00 64.53 C ATOM 102 O CYS A 10 3.600 -3.749 2.552 1.00 74.31 O ATOM 103 CB CYS A 10 1.900 -1.564 0.760 1.00 41.42 C ATOM 104 SG CYS A 10 1.269 0.112 0.361 1.00 60.01 S ATOM 0 H CYS A 10 3.273 -0.834 2.806 1.00 23.01 H new ATOM 0 HA CYS A 10 0.777 -2.225 2.468 1.00 24.33 H new ATOM 0 HB2 CYS A 10 2.954 -1.568 0.481 1.00 41.42 H new ATOM 0 HB3 CYS A 10 1.389 -2.252 0.086 1.00 41.42 H new ATOM 109 N ALA A 11 1.850 -4.515 1.335 1.00 32.44 N ATOM 110 CA ALA A 11 2.421 -5.839 1.092 1.00 52.14 C ATOM 111 C ALA A 11 3.706 -5.590 0.282 1.00 73.42 C ATOM 112 O ALA A 11 3.840 -4.509 -0.312 1.00 65.52 O ATOM 113 CB ALA A 11 1.426 -6.719 0.324 1.00 41.41 C ATOM 0 H ALA A 11 0.930 -4.376 0.917 1.00 32.44 H new ATOM 0 HA ALA A 11 2.641 -6.370 2.018 1.00 52.14 H new ATOM 0 HB1 ALA A 11 1.867 -7.701 0.151 1.00 41.41 H new ATOM 0 HB2 ALA A 11 0.512 -6.829 0.907 1.00 41.41 H new ATOM 0 HB3 ALA A 11 1.192 -6.253 -0.633 1.00 41.41 H new ATOM 119 N VAL A 12 4.608 -6.566 0.196 1.00 1.13 N ATOM 120 CA VAL A 12 5.873 -6.391 -0.507 1.00 15.31 C ATOM 121 C VAL A 12 6.159 -7.568 -1.465 1.00 44.24 C ATOM 122 O VAL A 12 6.109 -8.715 -1.018 1.00 11.34 O ATOM 123 CB VAL A 12 6.966 -6.187 0.561 1.00 71.42 C ATOM 124 CG1 VAL A 12 8.303 -5.944 -0.122 1.00 54.14 C ATOM 125 CG2 VAL A 12 6.684 -4.978 1.485 1.00 70.21 C ATOM 0 H VAL A 12 4.483 -7.491 0.608 1.00 1.13 H new ATOM 0 HA VAL A 12 5.842 -5.515 -1.155 1.00 15.31 H new ATOM 0 HB VAL A 12 6.980 -7.091 1.170 1.00 71.42 H new ATOM 0 HG11 VAL A 12 9.076 -5.800 0.633 1.00 54.14 H new ATOM 0 HG12 VAL A 12 8.557 -6.804 -0.742 1.00 54.14 H new ATOM 0 HG13 VAL A 12 8.236 -5.054 -0.747 1.00 54.14 H new ATOM 0 HG21 VAL A 12 7.487 -4.884 2.216 1.00 70.21 H new ATOM 0 HG22 VAL A 12 6.629 -4.068 0.887 1.00 70.21 H new ATOM 0 HG23 VAL A 12 5.737 -5.129 2.003 1.00 70.21 H new ATOM 135 N PRO A 13 6.410 -7.339 -2.772 1.00 73.41 N ATOM 136 CA PRO A 13 6.414 -6.035 -3.422 1.00 63.34 C ATOM 137 C PRO A 13 4.971 -5.524 -3.408 1.00 54.10 C ATOM 138 O PRO A 13 4.013 -6.303 -3.444 1.00 50.51 O ATOM 139 CB PRO A 13 6.945 -6.262 -4.841 1.00 5.53 C ATOM 140 CG PRO A 13 6.544 -7.703 -5.126 1.00 73.53 C ATOM 141 CD PRO A 13 6.652 -8.380 -3.764 1.00 15.41 C ATOM 0 HA PRO A 13 7.041 -5.292 -2.929 1.00 63.34 H new ATOM 0 HB2 PRO A 13 6.499 -5.570 -5.555 1.00 5.53 H new ATOM 0 HB3 PRO A 13 8.025 -6.125 -4.895 1.00 5.53 H new ATOM 0 HG2 PRO A 13 5.532 -7.766 -5.526 1.00 73.53 H new ATOM 0 HG3 PRO A 13 7.206 -8.166 -5.858 1.00 73.53 H new ATOM 0 HD2 PRO A 13 5.922 -9.184 -3.670 1.00 15.41 H new ATOM 0 HD3 PRO A 13 7.637 -8.826 -3.628 1.00 15.41 H new ATOM 149 N CYS A 14 4.785 -4.211 -3.293 1.00 63.15 N ATOM 150 CA CYS A 14 3.450 -3.652 -3.251 1.00 71.51 C ATOM 151 C CYS A 14 2.753 -3.850 -4.608 1.00 50.01 C ATOM 152 O CYS A 14 3.247 -3.308 -5.593 1.00 22.20 O ATOM 153 CB CYS A 14 3.543 -2.208 -2.769 1.00 13.41 C ATOM 154 SG CYS A 14 1.954 -1.344 -2.641 1.00 1.13 S ATOM 0 H CYS A 14 5.538 -3.526 -3.228 1.00 63.15 H new ATOM 0 HA CYS A 14 2.813 -4.172 -2.535 1.00 71.51 H new ATOM 0 HB2 CYS A 14 4.026 -2.196 -1.792 1.00 13.41 H new ATOM 0 HB3 CYS A 14 4.188 -1.653 -3.450 1.00 13.41 H new ATOM 159 N PRO A 15 1.566 -4.497 -4.656 1.00 65.41 N ATOM 160 CA PRO A 15 0.830 -4.764 -5.896 1.00 52.04 C ATOM 161 C PRO A 15 0.428 -3.547 -6.731 1.00 44.12 C ATOM 162 O PRO A 15 0.012 -3.706 -7.877 1.00 44.22 O ATOM 163 CB PRO A 15 -0.429 -5.542 -5.489 1.00 3.11 C ATOM 164 CG PRO A 15 -0.518 -5.425 -3.975 1.00 3.32 C ATOM 165 CD PRO A 15 0.911 -5.163 -3.536 1.00 63.22 C ATOM 0 HA PRO A 15 1.506 -5.312 -6.553 1.00 52.04 H new ATOM 0 HB2 PRO A 15 -1.317 -5.126 -5.966 1.00 3.11 H new ATOM 0 HB3 PRO A 15 -0.360 -6.585 -5.797 1.00 3.11 H new ATOM 0 HG2 PRO A 15 -1.181 -4.613 -3.677 1.00 3.32 H new ATOM 0 HG3 PRO A 15 -0.911 -6.338 -3.528 1.00 3.32 H new ATOM 0 HD2 PRO A 15 0.935 -4.538 -2.643 1.00 63.22 H new ATOM 0 HD3 PRO A 15 1.419 -6.095 -3.287 1.00 63.22 H new ATOM 173 N GLY A 16 0.472 -2.334 -6.176 1.00 35.42 N ATOM 174 CA GLY A 16 0.092 -1.149 -6.934 1.00 2.10 C ATOM 175 C GLY A 16 -1.418 -1.014 -6.832 1.00 74.24 C ATOM 176 O GLY A 16 -1.896 -0.226 -6.011 1.00 43.12 O ATOM 0 H GLY A 16 0.764 -2.151 -5.216 1.00 35.42 H new ATOM 0 HA2 GLY A 16 0.585 -0.263 -6.535 1.00 2.10 H new ATOM 0 HA3 GLY A 16 0.400 -1.243 -7.975 1.00 2.10 H new ATOM 180 N GLY A 17 -2.162 -1.835 -7.576 1.00 3.41 N ATOM 181 CA GLY A 17 -3.618 -1.849 -7.584 1.00 10.51 C ATOM 182 C GLY A 17 -4.213 -3.248 -7.466 1.00 11.35 C ATOM 183 O GLY A 17 -5.373 -3.354 -7.092 1.00 33.32 O ATOM 0 H GLY A 17 -1.753 -2.526 -8.205 1.00 3.41 H new ATOM 0 HA2 GLY A 17 -3.984 -1.236 -6.760 1.00 10.51 H new ATOM 0 HA3 GLY A 17 -3.973 -1.388 -8.506 1.00 10.51 H new ATOM 187 N THR A 18 -3.456 -4.326 -7.671 1.00 64.42 N ATOM 188 CA THR A 18 -3.970 -5.694 -7.578 1.00 33.20 C ATOM 189 C THR A 18 -4.460 -6.064 -6.168 1.00 3.10 C ATOM 190 O THR A 18 -5.162 -7.062 -6.006 1.00 4.02 O ATOM 191 CB THR A 18 -2.897 -6.704 -8.038 1.00 30.55 C ATOM 192 OG1 THR A 18 -1.661 -6.089 -8.352 1.00 55.33 O ATOM 193 CG2 THR A 18 -3.336 -7.481 -9.276 1.00 22.34 C ATOM 0 H THR A 18 -2.465 -4.276 -7.907 1.00 64.42 H new ATOM 0 HA THR A 18 -4.836 -5.741 -8.239 1.00 33.20 H new ATOM 0 HB THR A 18 -2.770 -7.374 -7.188 1.00 30.55 H new ATOM 0 HG1 THR A 18 -1.018 -6.772 -8.635 1.00 55.33 H new ATOM 0 HG21 THR A 18 -2.551 -8.180 -9.564 1.00 22.34 H new ATOM 0 HG22 THR A 18 -4.249 -8.033 -9.054 1.00 22.34 H new ATOM 0 HG23 THR A 18 -3.522 -6.786 -10.095 1.00 22.34 H new ATOM 201 N GLY A 19 -4.081 -5.295 -5.143 1.00 2.21 N ATOM 202 CA GLY A 19 -4.469 -5.533 -3.759 1.00 54.12 C ATOM 203 C GLY A 19 -3.803 -4.565 -2.784 1.00 54.42 C ATOM 204 O GLY A 19 -3.513 -4.943 -1.646 1.00 60.01 O ATOM 0 H GLY A 19 -3.485 -4.476 -5.259 1.00 2.21 H new ATOM 0 HA2 GLY A 19 -5.552 -5.444 -3.669 1.00 54.12 H new ATOM 0 HA3 GLY A 19 -4.209 -6.555 -3.484 1.00 54.12 H new ATOM 208 N CYS A 20 -3.416 -3.356 -3.230 1.00 31.04 N ATOM 209 CA CYS A 20 -2.786 -2.377 -2.339 1.00 70.54 C ATOM 210 C CYS A 20 -3.921 -1.836 -1.450 1.00 41.43 C ATOM 211 O CYS A 20 -4.561 -0.847 -1.814 1.00 43.02 O ATOM 212 CB CYS A 20 -2.060 -1.255 -3.096 1.00 43.01 C ATOM 213 SG CYS A 20 -1.119 -0.143 -1.989 1.00 54.35 S ATOM 0 H CYS A 20 -3.529 -3.040 -4.193 1.00 31.04 H new ATOM 0 HA CYS A 20 -2.000 -2.846 -1.747 1.00 70.54 H new ATOM 0 HB2 CYS A 20 -1.379 -1.696 -3.824 1.00 43.01 H new ATOM 0 HB3 CYS A 20 -2.790 -0.670 -3.656 1.00 43.01 H new ATOM 218 N ARG A 21 -4.159 -2.445 -0.283 1.00 32.31 N ATOM 219 CA ARG A 21 -5.245 -2.046 0.637 1.00 12.51 C ATOM 220 C ARG A 21 -5.182 -0.601 1.139 1.00 70.12 C ATOM 221 O ARG A 21 -6.178 -0.050 1.584 1.00 64.42 O ATOM 222 CB ARG A 21 -5.419 -3.076 1.763 1.00 43.43 C ATOM 223 CG ARG A 21 -4.169 -3.316 2.630 1.00 61.12 C ATOM 224 CD ARG A 21 -3.867 -4.805 2.873 1.00 4.22 C ATOM 225 NE ARG A 21 -3.606 -5.550 1.624 1.00 2.24 N ATOM 226 CZ ARG A 21 -2.831 -6.631 1.469 1.00 34.41 C ATOM 227 NH1 ARG A 21 -2.160 -7.164 2.488 1.00 0.20 N ATOM 228 NH2 ARG A 21 -2.746 -7.182 0.264 1.00 33.04 N ATOM 0 H ARG A 21 -3.606 -3.232 0.057 1.00 32.31 H new ATOM 0 HA ARG A 21 -6.154 -2.051 0.035 1.00 12.51 H new ATOM 0 HB2 ARG A 21 -6.233 -2.749 2.410 1.00 43.43 H new ATOM 0 HB3 ARG A 21 -5.723 -4.025 1.322 1.00 43.43 H new ATOM 0 HG2 ARG A 21 -3.308 -2.853 2.148 1.00 61.12 H new ATOM 0 HG3 ARG A 21 -4.302 -2.819 3.591 1.00 61.12 H new ATOM 0 HD2 ARG A 21 -3.002 -4.893 3.530 1.00 4.22 H new ATOM 0 HD3 ARG A 21 -4.709 -5.261 3.393 1.00 4.22 H new ATOM 0 HE ARG A 21 -4.069 -5.201 0.785 1.00 2.24 H new ATOM 0 HH11 ARG A 21 -2.229 -6.748 3.417 1.00 0.20 H new ATOM 0 HH12 ARG A 21 -1.577 -7.988 2.340 1.00 0.20 H new ATOM 0 HH21 ARG A 21 -3.264 -6.781 -0.518 1.00 33.04 H new ATOM 0 HH22 ARG A 21 -2.162 -8.006 0.120 1.00 33.04 H new ATOM 242 N CYS A 22 -4.031 0.042 0.952 1.00 71.43 N ATOM 243 CA CYS A 22 -3.680 1.418 1.293 1.00 21.41 C ATOM 244 C CYS A 22 -4.777 2.422 0.911 1.00 31.23 C ATOM 245 O CYS A 22 -4.929 3.447 1.566 1.00 3.53 O ATOM 246 CB CYS A 22 -2.436 1.718 0.442 1.00 64.32 C ATOM 247 SG CYS A 22 -1.106 2.780 1.030 1.00 23.11 S ATOM 0 H CYS A 22 -3.243 -0.436 0.514 1.00 71.43 H new ATOM 0 HA CYS A 22 -3.529 1.515 2.368 1.00 21.41 H new ATOM 0 HB2 CYS A 22 -1.985 0.757 0.197 1.00 64.32 H new ATOM 0 HB3 CYS A 22 -2.792 2.150 -0.493 1.00 64.32 H new ATOM 252 N THR A 23 -5.501 2.141 -0.175 1.00 64.34 N ATOM 253 CA THR A 23 -6.563 2.970 -0.706 1.00 70.12 C ATOM 254 C THR A 23 -7.725 3.167 0.279 1.00 22.04 C ATOM 255 O THR A 23 -8.274 4.270 0.319 1.00 55.41 O ATOM 256 CB THR A 23 -6.952 2.397 -2.081 1.00 73.11 C ATOM 257 OG1 THR A 23 -7.600 3.372 -2.866 1.00 12.15 O ATOM 258 CG2 THR A 23 -7.754 1.092 -2.032 1.00 21.15 C ATOM 0 H THR A 23 -5.350 1.294 -0.723 1.00 64.34 H new ATOM 0 HA THR A 23 -6.217 3.994 -0.850 1.00 70.12 H new ATOM 0 HB THR A 23 -6.010 2.123 -2.556 1.00 73.11 H new ATOM 0 HG1 THR A 23 -7.837 2.987 -3.736 1.00 12.15 H new ATOM 0 HG21 THR A 23 -7.981 0.766 -3.047 1.00 21.15 H new ATOM 0 HG22 THR A 23 -7.168 0.324 -1.527 1.00 21.15 H new ATOM 0 HG23 THR A 23 -8.684 1.256 -1.487 1.00 21.15 H new ATOM 266 N SER A 24 -8.106 2.149 1.057 1.00 60.35 N ATOM 267 CA SER A 24 -9.173 2.223 2.042 1.00 34.11 C ATOM 268 C SER A 24 -8.437 2.067 3.368 1.00 4.43 C ATOM 269 O SER A 24 -8.104 0.964 3.804 1.00 22.43 O ATOM 270 CB SER A 24 -10.277 1.186 1.773 1.00 43.32 C ATOM 271 OG SER A 24 -11.246 1.209 2.810 1.00 13.01 O ATOM 0 H SER A 24 -7.665 1.230 1.013 1.00 60.35 H new ATOM 0 HA SER A 24 -9.736 3.156 2.022 1.00 34.11 H new ATOM 0 HB2 SER A 24 -10.755 1.396 0.816 1.00 43.32 H new ATOM 0 HB3 SER A 24 -9.839 0.191 1.699 1.00 43.32 H new ATOM 0 HG SER A 24 -11.942 0.545 2.622 1.00 13.01 H new ATOM 277 N ALA A 25 -8.124 3.205 3.981 1.00 41.23 N ATOM 278 CA ALA A 25 -7.406 3.305 5.239 1.00 12.30 C ATOM 279 C ALA A 25 -8.304 3.836 6.361 1.00 71.02 C ATOM 280 O ALA A 25 -7.821 4.579 7.221 1.00 61.13 O ATOM 281 CB ALA A 25 -6.163 4.171 5.001 1.00 54.40 C ATOM 0 H ALA A 25 -8.375 4.116 3.597 1.00 41.23 H new ATOM 0 HA ALA A 25 -7.090 2.318 5.578 1.00 12.30 H new ATOM 0 HB1 ALA A 25 -5.601 4.265 5.931 1.00 54.40 H new ATOM 0 HB2 ALA A 25 -5.534 3.704 4.243 1.00 54.40 H new ATOM 0 HB3 ALA A 25 -6.469 5.160 4.660 1.00 54.40 H new ATOM 287 N ARG A 26 -9.610 3.563 6.295 1.00 64.22 N ATOM 288 CA ARG A 26 -10.545 4.015 7.315 1.00 3.41 C ATOM 289 C ARG A 26 -10.377 3.204 8.586 1.00 31.00 C ATOM 290 O ARG A 26 -9.702 2.156 8.552 1.00 52.11 O ATOM 291 CB ARG A 26 -11.998 3.983 6.811 1.00 22.21 C ATOM 292 CG ARG A 26 -12.647 5.318 7.181 1.00 51.12 C ATOM 293 CD ARG A 26 -14.098 5.438 6.705 1.00 64.24 C ATOM 294 NE ARG A 26 -14.557 6.830 6.846 1.00 21.34 N ATOM 295 CZ ARG A 26 -14.699 7.492 7.997 1.00 40.10 C ATOM 296 NH1 ARG A 26 -14.745 6.832 9.144 1.00 72.21 N ATOM 297 NH2 ARG A 26 -14.766 8.814 8.012 1.00 50.22 N ATOM 0 H ARG A 26 -10.040 3.028 5.540 1.00 64.22 H new ATOM 0 HA ARG A 26 -10.315 5.056 7.544 1.00 3.41 H new ATOM 0 HB2 ARG A 26 -12.025 3.830 5.732 1.00 22.21 H new ATOM 0 HB3 ARG A 26 -12.542 3.154 7.264 1.00 22.21 H new ATOM 0 HG2 ARG A 26 -12.615 5.442 8.263 1.00 51.12 H new ATOM 0 HG3 ARG A 26 -12.062 6.130 6.750 1.00 51.12 H new ATOM 0 HD2 ARG A 26 -14.176 5.124 5.664 1.00 64.24 H new ATOM 0 HD3 ARG A 26 -14.737 4.774 7.287 1.00 64.24 H new ATOM 0 HE ARG A 26 -14.787 7.333 5.989 1.00 21.34 H new ATOM 0 HH11 ARG A 26 -14.672 5.815 9.150 1.00 72.21 H new ATOM 0 HH12 ARG A 26 -14.854 7.341 10.021 1.00 72.21 H new ATOM 0 HH21 ARG A 26 -14.709 9.337 7.138 1.00 50.22 H new ATOM 0 HH22 ARG A 26 -14.875 9.309 8.897 1.00 50.22 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 1.027 0.679 -1.959 1.00 13.24 ZN HETATM 313 ZN ZN A 120 1.065 2.585 0.281 1.00 32.13 ZN