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+ 135:sc= 0.0561 (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= 0.112 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0153 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.046 4.284 8.500 1.00 61.33 N ATOM 2 CA GLY A 1 2.443 2.881 8.327 1.00 64.42 C ATOM 3 C GLY A 1 3.853 2.675 8.844 1.00 71.23 C ATOM 4 O GLY A 1 4.689 3.558 8.672 1.00 52.31 O ATOM 0 H1 GLY A 1 1.586 4.624 7.631 1.00 61.33 H new ATOM 0 H2 GLY A 1 1.382 4.361 9.296 1.00 61.33 H new ATOM 0 H3 GLY A 1 2.889 4.862 8.695 1.00 61.33 H new ATOM 0 HA2 GLY A 1 1.752 2.230 8.862 1.00 64.42 H new ATOM 0 HA3 GLY A 1 2.389 2.606 7.274 1.00 64.42 H new ATOM 8 N SER A 2 4.124 1.538 9.482 1.00 44.24 N ATOM 9 CA SER A 2 5.441 1.235 10.031 1.00 34.12 C ATOM 10 C SER A 2 6.434 0.948 8.903 1.00 63.23 C ATOM 11 O SER A 2 7.291 1.786 8.629 1.00 35.33 O ATOM 12 CB SER A 2 5.314 0.096 11.044 1.00 74.40 C ATOM 13 OG SER A 2 4.363 0.461 12.031 1.00 10.13 O ATOM 0 H SER A 2 3.435 0.801 9.632 1.00 44.24 H new ATOM 0 HA SER A 2 5.841 2.096 10.567 1.00 34.12 H new ATOM 0 HB2 SER A 2 5.004 -0.821 10.543 1.00 74.40 H new ATOM 0 HB3 SER A 2 6.280 -0.105 11.508 1.00 74.40 H new ATOM 0 HG SER A 2 4.274 -0.265 12.684 1.00 10.13 H new ATOM 19 N GLY A 3 6.310 -0.186 8.207 1.00 44.22 N ATOM 20 CA GLY A 3 7.198 -0.556 7.110 1.00 4.40 C ATOM 21 C GLY A 3 6.409 -1.304 6.053 1.00 4.01 C ATOM 22 O GLY A 3 5.432 -1.973 6.393 1.00 52.51 O ATOM 0 H GLY A 3 5.583 -0.876 8.394 1.00 44.22 H new ATOM 0 HA2 GLY A 3 7.651 0.336 6.678 1.00 4.40 H new ATOM 0 HA3 GLY A 3 8.012 -1.179 7.481 1.00 4.40 H new ATOM 26 N CYS A 4 6.773 -1.180 4.775 1.00 12.02 N ATOM 27 CA CYS A 4 6.080 -1.840 3.676 1.00 34.11 C ATOM 28 C CYS A 4 6.869 -1.696 2.389 1.00 2.23 C ATOM 29 O CYS A 4 7.655 -0.760 2.243 1.00 53.44 O ATOM 30 CB CYS A 4 4.721 -1.166 3.496 1.00 35.45 C ATOM 31 SG CYS A 4 3.574 -1.934 2.326 1.00 34.12 S ATOM 0 H CYS A 4 7.565 -0.612 4.475 1.00 12.02 H new ATOM 0 HA CYS A 4 5.966 -2.900 3.904 1.00 34.11 H new ATOM 0 HB2 CYS A 4 4.233 -1.121 4.470 1.00 35.45 H new ATOM 0 HB3 CYS A 4 4.892 -0.138 3.178 1.00 35.45 H new ATOM 36 N ASP A 5 6.545 -2.544 1.423 1.00 73.51 N ATOM 37 CA ASP A 5 7.188 -2.582 0.121 1.00 2.22 C ATOM 38 C ASP A 5 6.158 -2.614 -1.009 1.00 30.45 C ATOM 39 O ASP A 5 4.938 -2.604 -0.759 1.00 30.10 O ATOM 40 CB ASP A 5 8.084 -3.830 0.077 1.00 5.44 C ATOM 41 CG ASP A 5 8.940 -3.826 -1.174 1.00 62.24 C ATOM 42 OD1 ASP A 5 9.691 -2.846 -1.337 1.00 43.23 O ATOM 43 OD2 ASP A 5 8.673 -4.671 -2.063 1.00 1.24 O ATOM 0 H ASP A 5 5.808 -3.242 1.528 1.00 73.51 H new ATOM 0 HA ASP A 5 7.784 -1.681 -0.023 1.00 2.22 H new ATOM 0 HB2 ASP A 5 8.721 -3.858 0.961 1.00 5.44 H new ATOM 0 HB3 ASP A 5 7.467 -4.728 0.100 1.00 5.44 H new ATOM 48 N ASP A 6 6.674 -2.615 -2.239 1.00 14.14 N ATOM 49 CA ASP A 6 5.968 -2.682 -3.505 1.00 53.33 C ATOM 50 C ASP A 6 5.198 -3.988 -3.578 1.00 71.24 C ATOM 51 O ASP A 6 4.092 -3.993 -4.118 1.00 32.33 O ATOM 52 CB ASP A 6 6.928 -2.596 -4.695 1.00 42.34 C ATOM 53 CG ASP A 6 6.113 -2.526 -5.986 1.00 40.13 C ATOM 54 OD1 ASP A 6 5.181 -1.684 -6.031 1.00 4.11 O ATOM 55 OD2 ASP A 6 6.366 -3.314 -6.921 1.00 43.11 O ATOM 0 H ASP A 6 7.683 -2.564 -2.379 1.00 14.14 H new ATOM 0 HA ASP A 6 5.288 -1.832 -3.558 1.00 53.33 H new ATOM 0 HB2 ASP A 6 7.564 -1.716 -4.603 1.00 42.34 H new ATOM 0 HB3 ASP A 6 7.586 -3.465 -4.712 1.00 42.34 H new ATOM 60 N LYS A 7 5.721 -5.072 -2.972 1.00 13.52 N ATOM 61 CA LYS A 7 5.056 -6.381 -2.930 1.00 23.24 C ATOM 62 C LYS A 7 3.616 -6.161 -2.471 1.00 2.35 C ATOM 63 O LYS A 7 2.672 -6.639 -3.092 1.00 40.12 O ATOM 64 CB LYS A 7 5.747 -7.330 -1.927 1.00 72.25 C ATOM 65 CG LYS A 7 7.101 -7.891 -2.372 1.00 13.01 C ATOM 66 CD LYS A 7 7.714 -8.845 -1.332 1.00 31.30 C ATOM 67 CE LYS A 7 7.124 -10.260 -1.425 1.00 54.42 C ATOM 68 NZ LYS A 7 7.527 -11.121 -0.295 1.00 64.51 N ATOM 0 H LYS A 7 6.623 -5.060 -2.496 1.00 13.52 H new ATOM 0 HA LYS A 7 5.102 -6.833 -3.921 1.00 23.24 H new ATOM 0 HB2 LYS A 7 5.886 -6.797 -0.987 1.00 72.25 H new ATOM 0 HB3 LYS A 7 5.077 -8.165 -1.724 1.00 72.25 H new ATOM 0 HG2 LYS A 7 6.979 -8.419 -3.317 1.00 13.01 H new ATOM 0 HG3 LYS A 7 7.790 -7.066 -2.555 1.00 13.01 H new ATOM 0 HD2 LYS A 7 8.793 -8.893 -1.477 1.00 31.30 H new ATOM 0 HD3 LYS A 7 7.544 -8.447 -0.332 1.00 31.30 H new ATOM 0 HE2 LYS A 7 6.036 -10.194 -1.457 1.00 54.42 H new ATOM 0 HE3 LYS A 7 7.443 -10.721 -2.360 1.00 54.42 H new ATOM 0 HZ1 LYS A 7 7.102 -12.063 -0.408 1.00 64.51 H new ATOM 0 HZ2 LYS A 7 8.563 -11.209 -0.278 1.00 64.51 H new ATOM 0 HZ3 LYS A 7 7.200 -10.698 0.597 1.00 64.51 H new ATOM 82 N CYS A 8 3.454 -5.338 -1.432 1.00 11.12 N ATOM 83 CA CYS A 8 2.195 -4.978 -0.820 1.00 52.11 C ATOM 84 C CYS A 8 1.373 -3.905 -1.577 1.00 64.53 C ATOM 85 O CYS A 8 0.529 -3.242 -0.950 1.00 41.20 O ATOM 86 CB CYS A 8 2.509 -4.648 0.632 1.00 1.41 C ATOM 87 SG CYS A 8 1.119 -4.164 1.672 1.00 12.24 S ATOM 0 H CYS A 8 4.248 -4.886 -0.978 1.00 11.12 H new ATOM 0 HA CYS A 8 1.501 -5.817 -0.873 1.00 52.11 H new ATOM 0 HB2 CYS A 8 2.985 -5.519 1.083 1.00 1.41 H new ATOM 0 HB3 CYS A 8 3.242 -3.841 0.647 1.00 1.41 H new ATOM 92 N GLY A 9 1.623 -3.647 -2.864 1.00 53.43 N ATOM 93 CA GLY A 9 0.862 -2.720 -3.678 1.00 60.22 C ATOM 94 C GLY A 9 1.009 -1.338 -3.137 1.00 23.42 C ATOM 95 O GLY A 9 0.034 -0.648 -2.821 1.00 33.13 O ATOM 0 H GLY A 9 2.384 -4.095 -3.374 1.00 53.43 H new ATOM 0 HA2 GLY A 9 1.211 -2.756 -4.710 1.00 60.22 H new ATOM 0 HA3 GLY A 9 -0.189 -3.007 -3.687 1.00 60.22 H new ATOM 99 N CYS A 10 2.265 -0.987 -2.910 1.00 40.41 N ATOM 100 CA CYS A 10 2.542 0.346 -2.393 1.00 51.42 C ATOM 101 C CYS A 10 3.851 0.979 -2.805 1.00 4.25 C ATOM 102 O CYS A 10 4.884 0.316 -2.802 1.00 32.41 O ATOM 103 CB CYS A 10 2.633 0.286 -0.870 1.00 53.45 C ATOM 104 SG CYS A 10 1.279 -0.476 0.042 1.00 72.13 S ATOM 0 H CYS A 10 3.081 -1.579 -3.067 1.00 40.41 H new ATOM 0 HA CYS A 10 1.726 0.941 -2.803 1.00 51.42 H new ATOM 0 HB2 CYS A 10 3.548 -0.248 -0.613 1.00 53.45 H new ATOM 0 HB3 CYS A 10 2.746 1.306 -0.504 1.00 53.45 H new ATOM 109 N ALA A 11 3.799 2.297 -3.005 1.00 21.52 N ATOM 110 CA ALA A 11 4.993 3.048 -3.320 1.00 1.42 C ATOM 111 C ALA A 11 5.781 3.173 -2.003 1.00 55.34 C ATOM 112 O ALA A 11 5.297 2.767 -0.923 1.00 50.31 O ATOM 113 CB ALA A 11 4.641 4.410 -3.923 1.00 42.32 C ATOM 0 H ALA A 11 2.946 2.853 -2.953 1.00 21.52 H new ATOM 0 HA ALA A 11 5.598 2.546 -4.075 1.00 1.42 H new ATOM 0 HB1 ALA A 11 5.557 4.955 -4.151 1.00 42.32 H new ATOM 0 HB2 ALA A 11 4.068 4.265 -4.839 1.00 42.32 H new ATOM 0 HB3 ALA A 11 4.047 4.981 -3.210 1.00 42.32 H new ATOM 119 N VAL A 12 6.969 3.749 -2.100 1.00 62.14 N ATOM 120 CA VAL A 12 7.905 3.999 -1.022 1.00 51.11 C ATOM 121 C VAL A 12 8.292 5.484 -1.202 1.00 64.20 C ATOM 122 O VAL A 12 8.814 5.818 -2.264 1.00 43.41 O ATOM 123 CB VAL A 12 9.093 3.023 -1.140 1.00 62.32 C ATOM 124 CG1 VAL A 12 10.040 3.183 0.049 1.00 40.44 C ATOM 125 CG2 VAL A 12 8.636 1.549 -1.189 1.00 20.13 C ATOM 0 H VAL A 12 7.327 4.076 -2.998 1.00 62.14 H new ATOM 0 HA VAL A 12 7.505 3.833 -0.022 1.00 51.11 H new ATOM 0 HB VAL A 12 9.600 3.269 -2.073 1.00 62.32 H new ATOM 0 HG11 VAL A 12 10.872 2.486 -0.052 1.00 40.44 H new ATOM 0 HG12 VAL A 12 10.423 4.203 0.075 1.00 40.44 H new ATOM 0 HG13 VAL A 12 9.502 2.974 0.974 1.00 40.44 H new ATOM 0 HG21 VAL A 12 9.508 0.900 -1.272 1.00 20.13 H new ATOM 0 HG22 VAL A 12 8.089 1.307 -0.278 1.00 20.13 H new ATOM 0 HG23 VAL A 12 7.988 1.398 -2.052 1.00 20.13 H new ATOM 135 N PRO A 13 7.941 6.394 -0.273 1.00 21.22 N ATOM 136 CA PRO A 13 7.188 6.130 0.949 1.00 3.33 C ATOM 137 C PRO A 13 5.751 5.722 0.599 1.00 40.31 C ATOM 138 O PRO A 13 5.276 5.937 -0.522 1.00 72.50 O ATOM 139 CB PRO A 13 7.225 7.444 1.735 1.00 41.30 C ATOM 140 CG PRO A 13 7.292 8.499 0.634 1.00 32.42 C ATOM 141 CD PRO A 13 8.149 7.828 -0.439 1.00 34.44 C ATOM 0 HA PRO A 13 7.608 5.312 1.534 1.00 3.33 H new ATOM 0 HB2 PRO A 13 6.339 7.567 2.359 1.00 41.30 H new ATOM 0 HB3 PRO A 13 8.090 7.495 2.396 1.00 41.30 H new ATOM 0 HG2 PRO A 13 6.301 8.752 0.258 1.00 32.42 H new ATOM 0 HG3 PRO A 13 7.744 9.425 0.990 1.00 32.42 H new ATOM 0 HD2 PRO A 13 7.853 8.153 -1.436 1.00 34.44 H new ATOM 0 HD3 PRO A 13 9.201 8.087 -0.318 1.00 34.44 H new ATOM 149 N CYS A 14 5.044 5.099 1.550 1.00 73.42 N ATOM 150 CA CYS A 14 3.675 4.677 1.293 1.00 12.02 C ATOM 151 C CYS A 14 2.829 5.923 0.998 1.00 11.44 C ATOM 152 O CYS A 14 2.842 6.844 1.807 1.00 71.44 O ATOM 153 CB CYS A 14 3.128 3.851 2.457 1.00 21.31 C ATOM 154 SG CYS A 14 1.563 3.003 2.095 1.00 75.44 S ATOM 0 H CYS A 14 5.394 4.883 2.483 1.00 73.42 H new ATOM 0 HA CYS A 14 3.638 4.022 0.423 1.00 12.02 H new ATOM 0 HB2 CYS A 14 3.873 3.109 2.743 1.00 21.31 H new ATOM 0 HB3 CYS A 14 2.984 4.506 3.317 1.00 21.31 H new ATOM 159 N PRO A 15 2.052 5.951 -0.097 1.00 72.13 N ATOM 160 CA PRO A 15 1.247 7.116 -0.455 1.00 1.32 C ATOM 161 C PRO A 15 0.045 7.355 0.454 1.00 2.03 C ATOM 162 O PRO A 15 -0.358 8.499 0.649 1.00 64.33 O ATOM 163 CB PRO A 15 0.817 6.867 -1.899 1.00 43.24 C ATOM 164 CG PRO A 15 0.857 5.352 -2.069 1.00 62.01 C ATOM 165 CD PRO A 15 1.959 4.917 -1.113 1.00 31.25 C ATOM 0 HA PRO A 15 1.834 8.027 -0.336 1.00 1.32 H new ATOM 0 HB2 PRO A 15 -0.183 7.259 -2.086 1.00 43.24 H new ATOM 0 HB3 PRO A 15 1.489 7.361 -2.601 1.00 43.24 H new ATOM 0 HG2 PRO A 15 -0.099 4.894 -1.815 1.00 62.01 H new ATOM 0 HG3 PRO A 15 1.083 5.069 -3.097 1.00 62.01 H new ATOM 0 HD2 PRO A 15 1.725 3.952 -0.664 1.00 31.25 H new ATOM 0 HD3 PRO A 15 2.907 4.803 -1.639 1.00 31.25 H new ATOM 173 N GLY A 16 -0.498 6.280 1.034 1.00 41.24 N ATOM 174 CA GLY A 16 -1.649 6.337 1.915 1.00 42.01 C ATOM 175 C GLY A 16 -2.900 6.569 1.086 1.00 32.42 C ATOM 176 O GLY A 16 -3.090 7.650 0.542 1.00 62.31 O ATOM 0 H GLY A 16 -0.138 5.335 0.897 1.00 41.24 H new ATOM 0 HA2 GLY A 16 -1.738 5.408 2.478 1.00 42.01 H new ATOM 0 HA3 GLY A 16 -1.526 7.139 2.642 1.00 42.01 H new ATOM 180 N GLY A 17 -3.750 5.548 0.964 1.00 2.13 N ATOM 181 CA GLY A 17 -4.983 5.636 0.192 1.00 31.02 C ATOM 182 C GLY A 17 -4.671 5.544 -1.283 1.00 22.05 C ATOM 183 O GLY A 17 -4.701 4.445 -1.832 1.00 64.31 O ATOM 0 H GLY A 17 -3.600 4.638 1.399 1.00 2.13 H new ATOM 0 HA2 GLY A 17 -5.661 4.833 0.480 1.00 31.02 H new ATOM 0 HA3 GLY A 17 -5.492 6.576 0.408 1.00 31.02 H new ATOM 187 N THR A 18 -4.321 6.671 -1.892 1.00 32.00 N ATOM 188 CA THR A 18 -3.987 6.831 -3.295 1.00 44.34 C ATOM 189 C THR A 18 -3.030 5.745 -3.795 1.00 73.35 C ATOM 190 O THR A 18 -1.835 5.761 -3.509 1.00 40.10 O ATOM 191 CB THR A 18 -3.411 8.242 -3.510 1.00 3.35 C ATOM 192 OG1 THR A 18 -4.109 9.194 -2.727 1.00 31.32 O ATOM 193 CG2 THR A 18 -3.473 8.676 -4.976 1.00 1.14 C ATOM 0 H THR A 18 -4.260 7.552 -1.382 1.00 32.00 H new ATOM 0 HA THR A 18 -4.895 6.716 -3.886 1.00 44.34 H new ATOM 0 HB THR A 18 -2.366 8.197 -3.204 1.00 3.35 H new ATOM 0 HG1 THR A 18 -3.727 10.084 -2.876 1.00 31.32 H new ATOM 0 HG21 THR A 18 -3.055 9.678 -5.077 1.00 1.14 H new ATOM 0 HG22 THR A 18 -2.898 7.980 -5.586 1.00 1.14 H new ATOM 0 HG23 THR A 18 -4.510 8.680 -5.311 1.00 1.14 H new ATOM 201 N GLY A 19 -3.560 4.762 -4.523 1.00 24.03 N ATOM 202 CA GLY A 19 -2.765 3.676 -5.094 1.00 74.24 C ATOM 203 C GLY A 19 -2.181 2.710 -4.070 1.00 64.52 C ATOM 204 O GLY A 19 -1.294 1.914 -4.397 1.00 42.11 O ATOM 0 H GLY A 19 -4.556 4.697 -4.734 1.00 24.03 H new ATOM 0 HA2 GLY A 19 -3.388 3.114 -5.790 1.00 74.24 H new ATOM 0 HA3 GLY A 19 -1.949 4.107 -5.674 1.00 74.24 H new ATOM 208 N CYS A 20 -2.598 2.794 -2.807 1.00 31.51 N ATOM 209 CA CYS A 20 -2.117 1.928 -1.765 1.00 13.11 C ATOM 210 C CYS A 20 -3.080 0.770 -1.544 1.00 2.05 C ATOM 211 O CYS A 20 -4.205 0.969 -1.095 1.00 61.44 O ATOM 212 CB CYS A 20 -2.017 2.701 -0.458 1.00 11.32 C ATOM 213 SG CYS A 20 -1.259 1.697 0.830 1.00 44.42 S ATOM 0 H CYS A 20 -3.286 3.477 -2.489 1.00 31.51 H new ATOM 0 HA CYS A 20 -1.141 1.549 -2.067 1.00 13.11 H new ATOM 0 HB2 CYS A 20 -1.430 3.606 -0.611 1.00 11.32 H new ATOM 0 HB3 CYS A 20 -3.011 3.016 -0.141 1.00 11.32 H new ATOM 218 N ARG A 21 -2.597 -0.456 -1.715 1.00 14.55 N ATOM 219 CA ARG A 21 -3.394 -1.654 -1.502 1.00 52.12 C ATOM 220 C ARG A 21 -3.068 -2.203 -0.102 1.00 71.41 C ATOM 221 O ARG A 21 -2.695 -3.364 0.019 1.00 53.24 O ATOM 222 CB ARG A 21 -3.148 -2.658 -2.652 1.00 13.30 C ATOM 223 CG ARG A 21 -3.591 -2.174 -4.053 1.00 3.34 C ATOM 224 CD ARG A 21 -2.534 -1.341 -4.801 1.00 60.12 C ATOM 225 NE ARG A 21 -3.042 -0.780 -6.065 1.00 4.11 N ATOM 226 CZ ARG A 21 -2.742 -1.184 -7.308 1.00 2.02 C ATOM 227 NH1 ARG A 21 -2.058 -2.304 -7.511 1.00 63.25 N ATOM 228 NH2 ARG A 21 -3.118 -0.471 -8.364 1.00 72.40 N ATOM 0 H ARG A 21 -1.638 -0.645 -2.006 1.00 14.55 H new ATOM 0 HA ARG A 21 -4.463 -1.442 -1.525 1.00 52.12 H new ATOM 0 HB2 ARG A 21 -2.084 -2.894 -2.686 1.00 13.30 H new ATOM 0 HB3 ARG A 21 -3.673 -3.585 -2.422 1.00 13.30 H new ATOM 0 HG2 ARG A 21 -3.848 -3.042 -4.660 1.00 3.34 H new ATOM 0 HG3 ARG A 21 -4.498 -1.579 -3.948 1.00 3.34 H new ATOM 0 HD2 ARG A 21 -2.196 -0.529 -4.158 1.00 60.12 H new ATOM 0 HD3 ARG A 21 -1.665 -1.966 -5.009 1.00 60.12 H new ATOM 0 HE ARG A 21 -3.693 0.001 -5.986 1.00 4.11 H new ATOM 0 HH11 ARG A 21 -1.755 -2.867 -6.717 1.00 63.25 H new ATOM 0 HH12 ARG A 21 -1.836 -2.601 -8.461 1.00 63.25 H new ATOM 0 HH21 ARG A 21 -3.641 0.395 -8.235 1.00 72.40 H new ATOM 0 HH22 ARG A 21 -2.883 -0.789 -9.304 1.00 72.40 H new ATOM 242 N CYS A 22 -2.968 -1.354 0.941 1.00 12.42 N ATOM 243 CA CYS A 22 -2.674 -1.827 2.306 1.00 10.55 C ATOM 244 C CYS A 22 -3.949 -2.267 3.029 1.00 32.23 C ATOM 245 O CYS A 22 -3.893 -3.152 3.880 1.00 71.30 O ATOM 246 CB CYS A 22 -1.984 -0.778 3.198 1.00 11.24 C ATOM 247 SG CYS A 22 -0.192 -0.566 3.066 1.00 2.23 S ATOM 0 H CYS A 22 -3.086 -0.344 0.864 1.00 12.42 H new ATOM 0 HA CYS A 22 -1.990 -2.663 2.159 1.00 10.55 H new ATOM 0 HB2 CYS A 22 -2.447 0.187 2.991 1.00 11.24 H new ATOM 0 HB3 CYS A 22 -2.212 -1.025 4.235 1.00 11.24 H new ATOM 252 N THR A 23 -5.068 -1.615 2.746 1.00 64.45 N ATOM 253 CA THR A 23 -6.348 -1.934 3.342 1.00 43.12 C ATOM 254 C THR A 23 -6.797 -3.300 2.811 1.00 22.41 C ATOM 255 O THR A 23 -6.641 -3.569 1.616 1.00 14.15 O ATOM 256 CB THR A 23 -7.339 -0.796 3.009 1.00 52.14 C ATOM 257 OG1 THR A 23 -8.622 -1.139 3.482 1.00 71.32 O ATOM 258 CG2 THR A 23 -7.419 -0.422 1.518 1.00 71.24 C ATOM 0 H THR A 23 -5.108 -0.839 2.085 1.00 64.45 H new ATOM 0 HA THR A 23 -6.292 -2.007 4.428 1.00 43.12 H new ATOM 0 HB THR A 23 -6.953 0.091 3.512 1.00 52.14 H new ATOM 0 HG1 THR A 23 -9.251 -0.417 3.273 1.00 71.32 H new ATOM 0 HG21 THR A 23 -8.140 0.385 1.383 1.00 71.24 H new ATOM 0 HG22 THR A 23 -6.439 -0.094 1.172 1.00 71.24 H new ATOM 0 HG23 THR A 23 -7.736 -1.291 0.941 1.00 71.24 H new ATOM 266 N SER A 24 -7.335 -4.158 3.680 1.00 13.45 N ATOM 267 CA SER A 24 -7.850 -5.481 3.319 1.00 60.34 C ATOM 268 C SER A 24 -9.376 -5.395 3.107 1.00 61.43 C ATOM 269 O SER A 24 -10.069 -6.411 3.044 1.00 5.20 O ATOM 270 CB SER A 24 -7.415 -6.529 4.351 1.00 22.34 C ATOM 271 OG SER A 24 -5.994 -6.573 4.392 1.00 31.14 O ATOM 0 H SER A 24 -7.427 -3.949 4.674 1.00 13.45 H new ATOM 0 HA SER A 24 -7.422 -5.814 2.373 1.00 60.34 H new ATOM 0 HB2 SER A 24 -7.813 -6.278 5.334 1.00 22.34 H new ATOM 0 HB3 SER A 24 -7.815 -7.508 4.086 1.00 22.34 H new ATOM 0 HG SER A 24 -5.706 -7.239 5.051 1.00 31.14 H new ATOM 277 N ALA A 25 -9.903 -4.168 3.044 1.00 1.20 N ATOM 278 CA ALA A 25 -11.296 -3.837 2.826 1.00 71.23 C ATOM 279 C ALA A 25 -11.437 -3.308 1.398 1.00 51.54 C ATOM 280 O ALA A 25 -10.434 -2.933 0.773 1.00 65.43 O ATOM 281 CB ALA A 25 -11.737 -2.815 3.878 1.00 31.12 C ATOM 0 H ALA A 25 -9.324 -3.335 3.152 1.00 1.20 H new ATOM 0 HA ALA A 25 -11.942 -4.708 2.933 1.00 71.23 H new ATOM 0 HB1 ALA A 25 -12.785 -2.560 3.721 1.00 31.12 H new ATOM 0 HB2 ALA A 25 -11.612 -3.241 4.874 1.00 31.12 H new ATOM 0 HB3 ALA A 25 -11.128 -1.916 3.789 1.00 31.12 H new ATOM 287 N ARG A 26 -12.667 -3.301 0.873 1.00 54.51 N ATOM 288 CA ARG A 26 -12.943 -2.810 -0.476 1.00 1.33 C ATOM 289 C ARG A 26 -12.489 -1.367 -0.553 1.00 71.01 C ATOM 290 O ARG A 26 -11.820 -1.021 -1.546 1.00 73.23 O ATOM 291 CB ARG A 26 -14.432 -2.958 -0.836 1.00 40.22 C ATOM 292 CG ARG A 26 -14.778 -2.201 -2.135 1.00 33.50 C ATOM 293 CD ARG A 26 -16.250 -2.311 -2.529 1.00 51.53 C ATOM 294 NE ARG A 26 -16.570 -3.639 -3.066 1.00 11.42 N ATOM 295 CZ ARG A 26 -17.554 -4.459 -2.687 1.00 42.34 C ATOM 296 NH1 ARG A 26 -18.306 -4.200 -1.627 1.00 72.31 N ATOM 297 NH2 ARG A 26 -17.779 -5.569 -3.373 1.00 31.11 N ATOM 0 H ARG A 26 -13.493 -3.634 1.370 1.00 54.51 H new ATOM 0 HA ARG A 26 -12.395 -3.406 -1.206 1.00 1.33 H new ATOM 0 HB2 ARG A 26 -14.676 -4.014 -0.953 1.00 40.22 H new ATOM 0 HB3 ARG A 26 -15.045 -2.578 -0.018 1.00 40.22 H new ATOM 0 HG2 ARG A 26 -14.520 -1.149 -2.013 1.00 33.50 H new ATOM 0 HG3 ARG A 26 -14.163 -2.588 -2.947 1.00 33.50 H new ATOM 0 HD2 ARG A 26 -16.876 -2.110 -1.659 1.00 51.53 H new ATOM 0 HD3 ARG A 26 -16.485 -1.551 -3.274 1.00 51.53 H new ATOM 0 HE ARG A 26 -15.969 -3.976 -3.818 1.00 11.42 H new ATOM 0 HH11 ARG A 26 -18.140 -3.357 -1.078 1.00 72.31 H new ATOM 0 HH12 ARG A 26 -19.051 -4.844 -1.360 1.00 72.31 H new ATOM 0 HH21 ARG A 26 -17.203 -5.793 -4.184 1.00 31.11 H new ATOM 0 HH22 ARG A 26 -18.528 -6.200 -3.090 1.00 31.11 H new TER 311 ARG A 26 HETATM 312 ZN ZN A 100 0.844 0.915 1.869 1.00 33.22 ZN HETATM 313 ZN ZN A 120 1.296 -1.945 2.021 1.00 64.21 ZN