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 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -29:sc= 0.013 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.527 3.998 -7.755 1.00 11.14 N ATOM 2 CA GLY A 1 8.779 3.319 -6.687 1.00 41.23 C ATOM 3 C GLY A 1 9.062 1.833 -6.741 1.00 13.13 C ATOM 4 O GLY A 1 8.874 1.220 -7.793 1.00 22.24 O ATOM 0 H1 GLY A 1 9.334 5.019 -7.719 1.00 11.14 H new ATOM 0 H2 GLY A 1 10.546 3.834 -7.624 1.00 11.14 H new ATOM 0 H3 GLY A 1 9.232 3.622 -8.679 1.00 11.14 H new ATOM 0 HA2 GLY A 1 9.067 3.720 -5.715 1.00 41.23 H new ATOM 0 HA3 GLY A 1 7.711 3.501 -6.804 1.00 41.23 H new ATOM 8 N SER A 2 9.629 1.272 -5.674 1.00 63.11 N ATOM 9 CA SER A 2 9.931 -0.147 -5.587 1.00 1.54 C ATOM 10 C SER A 2 8.645 -0.773 -5.049 1.00 23.53 C ATOM 11 O SER A 2 8.435 -0.867 -3.833 1.00 32.33 O ATOM 12 CB SER A 2 11.155 -0.365 -4.696 1.00 24.12 C ATOM 13 OG SER A 2 11.506 -1.728 -4.685 1.00 12.04 O ATOM 0 H SER A 2 9.892 1.798 -4.841 1.00 63.11 H new ATOM 0 HA SER A 2 10.202 -0.608 -6.537 1.00 1.54 H new ATOM 0 HB2 SER A 2 11.991 0.231 -5.061 1.00 24.12 H new ATOM 0 HB3 SER A 2 10.941 -0.028 -3.682 1.00 24.12 H new ATOM 0 HG SER A 2 12.291 -1.859 -4.114 1.00 12.04 H new ATOM 19 N GLY A 3 7.758 -1.168 -5.959 1.00 53.14 N ATOM 20 CA GLY A 3 6.480 -1.751 -5.610 1.00 75.32 C ATOM 21 C GLY A 3 5.550 -0.621 -5.200 1.00 52.43 C ATOM 22 O GLY A 3 5.302 0.288 -5.998 1.00 4.12 O ATOM 0 H GLY A 3 7.914 -1.089 -6.964 1.00 53.14 H new ATOM 0 HA2 GLY A 3 6.066 -2.298 -6.457 1.00 75.32 H new ATOM 0 HA3 GLY A 3 6.596 -2.465 -4.795 1.00 75.32 H new ATOM 26 N CYS A 4 4.966 -0.696 -4.002 1.00 20.05 N ATOM 27 CA CYS A 4 4.068 0.358 -3.549 1.00 64.23 C ATOM 28 C CYS A 4 4.847 1.595 -3.087 1.00 34.14 C ATOM 29 O CYS A 4 6.076 1.590 -3.034 1.00 74.45 O ATOM 30 CB CYS A 4 3.091 -0.152 -2.499 1.00 62.31 C ATOM 31 SG CYS A 4 1.663 0.965 -2.377 1.00 3.13 S ATOM 0 H CYS A 4 5.098 -1.462 -3.342 1.00 20.05 H new ATOM 0 HA CYS A 4 3.464 0.673 -4.400 1.00 64.23 H new ATOM 0 HB2 CYS A 4 2.756 -1.156 -2.760 1.00 62.31 H new ATOM 0 HB3 CYS A 4 3.589 -0.224 -1.532 1.00 62.31 H new ATOM 36 N ASP A 5 4.120 2.653 -2.718 1.00 22.34 N ATOM 37 CA ASP A 5 4.669 3.916 -2.270 1.00 55.22 C ATOM 38 C ASP A 5 3.926 4.311 -1.001 1.00 34.42 C ATOM 39 O ASP A 5 2.893 3.705 -0.653 1.00 22.43 O ATOM 40 CB ASP A 5 4.479 4.990 -3.353 1.00 72.31 C ATOM 41 CG ASP A 5 4.854 4.508 -4.757 1.00 44.12 C ATOM 42 OD1 ASP A 5 6.062 4.390 -5.054 1.00 4.20 O ATOM 43 OD2 ASP A 5 3.903 4.232 -5.536 1.00 21.13 O ATOM 0 H ASP A 5 3.100 2.644 -2.727 1.00 22.34 H new ATOM 0 HA ASP A 5 5.737 3.823 -2.075 1.00 55.22 H new ATOM 0 HB2 ASP A 5 3.439 5.315 -3.354 1.00 72.31 H new ATOM 0 HB3 ASP A 5 5.085 5.861 -3.102 1.00 72.31 H new ATOM 48 N ASP A 6 4.440 5.334 -0.318 1.00 5.53 N ATOM 49 CA ASP A 6 3.844 5.826 0.920 1.00 41.52 C ATOM 50 C ASP A 6 2.681 6.759 0.608 1.00 62.42 C ATOM 51 O ASP A 6 1.778 6.894 1.429 1.00 35.23 O ATOM 52 CB ASP A 6 4.873 6.485 1.858 1.00 23.24 C ATOM 53 CG ASP A 6 4.841 5.831 3.248 1.00 55.44 C ATOM 54 OD1 ASP A 6 3.741 5.494 3.743 1.00 4.21 O ATOM 55 OD2 ASP A 6 5.918 5.568 3.826 1.00 74.13 O ATOM 0 H ASP A 6 5.277 5.841 -0.607 1.00 5.53 H new ATOM 0 HA ASP A 6 3.460 4.963 1.465 1.00 41.52 H new ATOM 0 HB2 ASP A 6 5.872 6.394 1.431 1.00 23.24 H new ATOM 0 HB3 ASP A 6 4.661 7.550 1.947 1.00 23.24 H new ATOM 60 N LYS A 7 2.627 7.343 -0.603 1.00 1.04 N ATOM 61 CA LYS A 7 1.524 8.228 -1.007 1.00 74.43 C ATOM 62 C LYS A 7 0.204 7.480 -0.895 1.00 53.12 C ATOM 63 O LYS A 7 -0.833 8.084 -0.637 1.00 53.11 O ATOM 64 CB LYS A 7 1.684 8.725 -2.455 1.00 35.33 C ATOM 65 CG LYS A 7 2.804 9.750 -2.647 1.00 43.11 C ATOM 66 CD LYS A 7 2.529 11.099 -1.968 1.00 41.50 C ATOM 67 CE LYS A 7 1.435 11.947 -2.644 1.00 24.13 C ATOM 68 NZ LYS A 7 0.506 12.575 -1.676 1.00 51.21 N ATOM 0 H LYS A 7 3.340 7.215 -1.321 1.00 1.04 H new ATOM 0 HA LYS A 7 1.539 9.092 -0.343 1.00 74.43 H new ATOM 0 HB2 LYS A 7 1.876 7.869 -3.102 1.00 35.33 H new ATOM 0 HB3 LYS A 7 0.743 9.167 -2.782 1.00 35.33 H new ATOM 0 HG2 LYS A 7 3.733 9.338 -2.253 1.00 43.11 H new ATOM 0 HG3 LYS A 7 2.955 9.914 -3.714 1.00 43.11 H new ATOM 0 HD2 LYS A 7 2.241 10.917 -0.932 1.00 41.50 H new ATOM 0 HD3 LYS A 7 3.454 11.675 -1.946 1.00 41.50 H new ATOM 0 HE2 LYS A 7 1.906 12.726 -3.244 1.00 24.13 H new ATOM 0 HE3 LYS A 7 0.866 11.317 -3.328 1.00 24.13 H new ATOM 0 HZ1 LYS A 7 -0.207 13.132 -2.190 1.00 51.21 H new ATOM 0 HZ2 LYS A 7 0.032 11.835 -1.120 1.00 51.21 H new ATOM 0 HZ3 LYS A 7 1.039 13.200 -1.038 1.00 51.21 H new ATOM 82 N CYS A 8 0.259 6.153 -1.037 1.00 5.14 N ATOM 83 CA CYS A 8 -0.893 5.291 -0.938 1.00 51.44 C ATOM 84 C CYS A 8 -1.590 5.388 0.432 1.00 54.11 C ATOM 85 O CYS A 8 -2.744 4.982 0.562 1.00 31.02 O ATOM 86 CB CYS A 8 -0.416 3.868 -1.161 1.00 73.01 C ATOM 87 SG CYS A 8 -1.761 2.674 -1.110 1.00 54.41 S ATOM 0 H CYS A 8 1.127 5.651 -1.227 1.00 5.14 H new ATOM 0 HA CYS A 8 -1.625 5.598 -1.685 1.00 51.44 H new ATOM 0 HB2 CYS A 8 0.086 3.804 -2.126 1.00 73.01 H new ATOM 0 HB3 CYS A 8 0.322 3.612 -0.400 1.00 73.01 H new ATOM 92 N GLY A 9 -0.901 5.843 1.478 1.00 44.33 N ATOM 93 CA GLY A 9 -1.466 5.952 2.811 1.00 20.35 C ATOM 94 C GLY A 9 -1.241 4.663 3.592 1.00 34.23 C ATOM 95 O GLY A 9 -1.999 4.379 4.521 1.00 60.31 O ATOM 0 H GLY A 9 0.071 6.147 1.418 1.00 44.33 H new ATOM 0 HA2 GLY A 9 -1.009 6.789 3.339 1.00 20.35 H new ATOM 0 HA3 GLY A 9 -2.533 6.162 2.744 1.00 20.35 H new ATOM 99 N CYS A 10 -0.311 3.813 3.144 1.00 11.14 N ATOM 100 CA CYS A 10 0.059 2.555 3.754 1.00 52.40 C ATOM 101 C CYS A 10 1.558 2.364 3.550 1.00 20.32 C ATOM 102 O CYS A 10 2.068 2.747 2.494 1.00 12.53 O ATOM 103 CB CYS A 10 -0.799 1.424 3.169 1.00 63.32 C ATOM 104 SG CYS A 10 -0.353 0.588 1.607 1.00 41.22 S ATOM 0 H CYS A 10 0.227 4.006 2.299 1.00 11.14 H new ATOM 0 HA CYS A 10 -0.134 2.546 4.827 1.00 52.40 H new ATOM 0 HB2 CYS A 10 -0.864 0.650 3.934 1.00 63.32 H new ATOM 0 HB3 CYS A 10 -1.803 1.826 3.036 1.00 63.32 H new ATOM 109 N ALA A 11 2.191 1.649 4.481 1.00 32.23 N ATOM 110 CA ALA A 11 3.624 1.346 4.535 1.00 45.10 C ATOM 111 C ALA A 11 4.194 0.949 3.178 1.00 64.55 C ATOM 112 O ALA A 11 3.564 0.142 2.481 1.00 42.32 O ATOM 113 CB ALA A 11 3.869 0.244 5.570 1.00 22.42 C ATOM 0 H ALA A 11 1.686 1.240 5.267 1.00 32.23 H new ATOM 0 HA ALA A 11 4.146 2.256 4.831 1.00 45.10 H new ATOM 0 HB1 ALA A 11 4.934 0.016 5.613 1.00 22.42 H new ATOM 0 HB2 ALA A 11 3.530 0.583 6.549 1.00 22.42 H new ATOM 0 HB3 ALA A 11 3.317 -0.652 5.285 1.00 22.42 H new ATOM 119 N VAL A 12 5.357 1.493 2.810 1.00 31.25 N ATOM 120 CA VAL A 12 6.043 1.220 1.548 1.00 41.42 C ATOM 121 C VAL A 12 6.358 -0.275 1.400 1.00 55.55 C ATOM 122 O VAL A 12 5.749 -0.872 0.506 1.00 11.50 O ATOM 123 CB VAL A 12 7.263 2.153 1.369 1.00 21.32 C ATOM 124 CG1 VAL A 12 8.176 1.706 0.219 1.00 35.10 C ATOM 125 CG2 VAL A 12 6.763 3.563 1.059 1.00 50.24 C ATOM 0 H VAL A 12 5.861 2.155 3.401 1.00 31.25 H new ATOM 0 HA VAL A 12 5.375 1.454 0.719 1.00 41.42 H new ATOM 0 HB VAL A 12 7.839 2.122 2.294 1.00 21.32 H new ATOM 0 HG11 VAL A 12 9.018 2.393 0.134 1.00 35.10 H new ATOM 0 HG12 VAL A 12 8.547 0.701 0.419 1.00 35.10 H new ATOM 0 HG13 VAL A 12 7.612 1.706 -0.714 1.00 35.10 H new ATOM 0 HG21 VAL A 12 7.615 4.231 0.931 1.00 50.24 H new ATOM 0 HG22 VAL A 12 6.173 3.547 0.143 1.00 50.24 H new ATOM 0 HG23 VAL A 12 6.144 3.919 1.883 1.00 50.24 H new ATOM 135 N PRO A 13 7.229 -0.886 2.235 1.00 63.32 N ATOM 136 CA PRO A 13 7.579 -2.300 2.158 1.00 32.30 C ATOM 137 C PRO A 13 6.386 -3.158 2.589 1.00 33.15 C ATOM 138 O PRO A 13 6.266 -3.617 3.725 1.00 73.53 O ATOM 139 CB PRO A 13 8.817 -2.479 3.044 1.00 75.20 C ATOM 140 CG PRO A 13 8.663 -1.391 4.098 1.00 74.04 C ATOM 141 CD PRO A 13 7.999 -0.270 3.310 1.00 32.14 C ATOM 0 HA PRO A 13 7.814 -2.625 1.144 1.00 32.30 H new ATOM 0 HB2 PRO A 13 8.848 -3.471 3.494 1.00 75.20 H new ATOM 0 HB3 PRO A 13 9.739 -2.358 2.475 1.00 75.20 H new ATOM 0 HG2 PRO A 13 8.047 -1.720 4.935 1.00 74.04 H new ATOM 0 HG3 PRO A 13 9.624 -1.085 4.510 1.00 74.04 H new ATOM 0 HD2 PRO A 13 7.350 0.321 3.956 1.00 32.14 H new ATOM 0 HD3 PRO A 13 8.749 0.409 2.904 1.00 32.14 H new ATOM 149 N CYS A 14 5.449 -3.310 1.663 1.00 32.01 N ATOM 150 CA CYS A 14 4.227 -4.066 1.790 1.00 74.34 C ATOM 151 C CYS A 14 4.584 -5.554 1.962 1.00 61.03 C ATOM 152 O CYS A 14 5.407 -6.052 1.196 1.00 22.32 O ATOM 153 CB CYS A 14 3.421 -3.785 0.517 1.00 63.14 C ATOM 154 SG CYS A 14 2.600 -2.178 0.492 1.00 65.32 S ATOM 0 H CYS A 14 5.536 -2.876 0.744 1.00 32.01 H new ATOM 0 HA CYS A 14 3.631 -3.787 2.659 1.00 74.34 H new ATOM 0 HB2 CYS A 14 4.088 -3.852 -0.343 1.00 63.14 H new ATOM 0 HB3 CYS A 14 2.669 -4.565 0.398 1.00 63.14 H new ATOM 159 N PRO A 15 3.923 -6.304 2.865 1.00 42.41 N ATOM 160 CA PRO A 15 4.227 -7.720 3.112 1.00 12.32 C ATOM 161 C PRO A 15 3.958 -8.674 1.952 1.00 22.25 C ATOM 162 O PRO A 15 4.425 -9.813 1.999 1.00 22.04 O ATOM 163 CB PRO A 15 3.425 -8.133 4.352 1.00 32.32 C ATOM 164 CG PRO A 15 2.284 -7.131 4.347 1.00 72.53 C ATOM 165 CD PRO A 15 2.923 -5.853 3.816 1.00 11.23 C ATOM 0 HA PRO A 15 5.305 -7.802 3.254 1.00 12.32 H new ATOM 0 HB2 PRO A 15 3.065 -9.159 4.281 1.00 32.32 H new ATOM 0 HB3 PRO A 15 4.021 -8.067 5.262 1.00 32.32 H new ATOM 0 HG2 PRO A 15 1.464 -7.462 3.710 1.00 72.53 H new ATOM 0 HG3 PRO A 15 1.874 -6.987 5.347 1.00 72.53 H new ATOM 0 HD2 PRO A 15 2.184 -5.211 3.337 1.00 11.23 H new ATOM 0 HD3 PRO A 15 3.376 -5.273 4.621 1.00 11.23 H new ATOM 173 N GLY A 16 3.223 -8.252 0.928 1.00 1.42 N ATOM 174 CA GLY A 16 2.927 -9.088 -0.211 1.00 34.40 C ATOM 175 C GLY A 16 2.315 -8.233 -1.299 1.00 61.44 C ATOM 176 O GLY A 16 3.019 -7.766 -2.195 1.00 22.44 O ATOM 0 H GLY A 16 2.819 -7.317 0.873 1.00 1.42 H new ATOM 0 HA2 GLY A 16 3.837 -9.567 -0.574 1.00 34.40 H new ATOM 0 HA3 GLY A 16 2.240 -9.885 0.074 1.00 34.40 H new ATOM 180 N GLY A 17 1.014 -7.972 -1.212 1.00 62.31 N ATOM 181 CA GLY A 17 0.337 -7.174 -2.211 1.00 73.41 C ATOM 182 C GLY A 17 -1.133 -7.011 -1.883 1.00 61.54 C ATOM 183 O GLY A 17 -1.490 -6.087 -1.147 1.00 65.55 O ATOM 0 H GLY A 17 0.414 -8.305 -0.457 1.00 62.31 H new ATOM 0 HA2 GLY A 17 0.808 -6.193 -2.276 1.00 73.41 H new ATOM 0 HA3 GLY A 17 0.444 -7.644 -3.188 1.00 73.41 H new ATOM 187 N THR A 18 -1.960 -7.927 -2.379 1.00 10.55 N ATOM 188 CA THR A 18 -3.408 -7.930 -2.213 1.00 61.00 C ATOM 189 C THR A 18 -3.881 -8.203 -0.776 1.00 23.24 C ATOM 190 O THR A 18 -4.893 -7.644 -0.363 1.00 14.35 O ATOM 191 CB THR A 18 -4.006 -8.922 -3.224 1.00 34.40 C ATOM 192 OG1 THR A 18 -3.585 -10.232 -2.929 1.00 22.21 O ATOM 193 CG2 THR A 18 -3.559 -8.669 -4.667 1.00 31.45 C ATOM 0 H THR A 18 -1.625 -8.718 -2.929 1.00 10.55 H new ATOM 0 HA THR A 18 -3.772 -6.922 -2.413 1.00 61.00 H new ATOM 0 HB THR A 18 -5.085 -8.789 -3.142 1.00 34.40 H new ATOM 0 HG1 THR A 18 -3.974 -10.855 -3.578 1.00 22.21 H new ATOM 0 HG21 THR A 18 -4.019 -9.406 -5.325 1.00 31.45 H new ATOM 0 HG22 THR A 18 -3.865 -7.668 -4.973 1.00 31.45 H new ATOM 0 HG23 THR A 18 -2.474 -8.752 -4.732 1.00 31.45 H new ATOM 201 N GLY A 19 -3.147 -8.977 0.039 1.00 51.44 N ATOM 202 CA GLY A 19 -3.535 -9.278 1.427 1.00 13.30 C ATOM 203 C GLY A 19 -3.545 -8.043 2.341 1.00 75.55 C ATOM 204 O GLY A 19 -4.079 -8.080 3.449 1.00 75.01 O ATOM 0 H GLY A 19 -2.269 -9.411 -0.245 1.00 51.44 H new ATOM 0 HA2 GLY A 19 -4.527 -9.730 1.429 1.00 13.30 H new ATOM 0 HA3 GLY A 19 -2.847 -10.018 1.836 1.00 13.30 H new ATOM 208 N CYS A 20 -2.938 -6.954 1.876 1.00 71.42 N ATOM 209 CA CYS A 20 -2.818 -5.664 2.527 1.00 12.21 C ATOM 210 C CYS A 20 -4.132 -4.901 2.351 1.00 15.23 C ATOM 211 O CYS A 20 -5.226 -5.426 2.174 1.00 63.11 O ATOM 212 CB CYS A 20 -1.629 -4.954 1.842 1.00 34.22 C ATOM 213 SG CYS A 20 -0.928 -3.441 2.582 1.00 23.55 S ATOM 0 H CYS A 20 -2.484 -6.957 0.963 1.00 71.42 H new ATOM 0 HA CYS A 20 -2.635 -5.737 3.599 1.00 12.21 H new ATOM 0 HB2 CYS A 20 -0.820 -5.680 1.759 1.00 34.22 H new ATOM 0 HB3 CYS A 20 -1.939 -4.706 0.827 1.00 34.22 H new ATOM 218 N ARG A 21 -3.983 -3.597 2.466 1.00 42.23 N ATOM 219 CA ARG A 21 -4.882 -2.511 2.337 1.00 61.24 C ATOM 220 C ARG A 21 -4.059 -1.619 1.413 1.00 73.14 C ATOM 221 O ARG A 21 -2.985 -1.056 1.699 1.00 2.43 O ATOM 222 CB ARG A 21 -5.400 -1.962 3.673 1.00 43.01 C ATOM 223 CG ARG A 21 -4.414 -1.380 4.694 1.00 4.01 C ATOM 224 CD ARG A 21 -5.202 -1.112 5.988 1.00 40.00 C ATOM 225 NE ARG A 21 -4.385 -0.479 7.031 1.00 53.15 N ATOM 226 CZ ARG A 21 -4.672 -0.424 8.339 1.00 42.21 C ATOM 227 NH1 ARG A 21 -5.776 -0.990 8.828 1.00 62.52 N ATOM 228 NH2 ARG A 21 -3.831 0.203 9.154 1.00 43.43 N ATOM 0 H ARG A 21 -3.056 -3.237 2.692 1.00 42.23 H new ATOM 0 HA ARG A 21 -5.867 -2.717 1.918 1.00 61.24 H new ATOM 0 HB2 ARG A 21 -6.128 -1.183 3.444 1.00 43.01 H new ATOM 0 HB3 ARG A 21 -5.941 -2.769 4.168 1.00 43.01 H new ATOM 0 HG2 ARG A 21 -3.596 -2.077 4.879 1.00 4.01 H new ATOM 0 HG3 ARG A 21 -3.969 -0.459 4.317 1.00 4.01 H new ATOM 0 HD2 ARG A 21 -6.055 -0.472 5.763 1.00 40.00 H new ATOM 0 HD3 ARG A 21 -5.601 -2.053 6.367 1.00 40.00 H new ATOM 0 HE ARG A 21 -3.515 -0.039 6.731 1.00 53.15 H new ATOM 0 HH11 ARG A 21 -6.420 -1.476 8.203 1.00 62.52 H new ATOM 0 HH12 ARG A 21 -5.977 -0.937 9.827 1.00 62.52 H new ATOM 0 HH21 ARG A 21 -2.984 0.632 8.781 1.00 43.43 H new ATOM 0 HH22 ARG A 21 -4.032 0.255 10.153 1.00 43.43 H new ATOM 242 N CYS A 22 -4.462 -1.729 0.172 1.00 62.44 N ATOM 243 CA CYS A 22 -3.975 -1.052 -1.014 1.00 14.42 C ATOM 244 C CYS A 22 -5.141 -0.571 -1.876 1.00 71.22 C ATOM 245 O CYS A 22 -5.052 0.546 -2.367 1.00 24.04 O ATOM 246 CB CYS A 22 -2.995 -1.945 -1.763 1.00 24.52 C ATOM 247 SG CYS A 22 -1.308 -1.752 -1.137 1.00 44.22 S ATOM 0 H CYS A 22 -5.224 -2.365 -0.062 1.00 62.44 H new ATOM 0 HA CYS A 22 -3.423 -0.157 -0.726 1.00 14.42 H new ATOM 0 HB2 CYS A 22 -3.303 -2.986 -1.666 1.00 24.52 H new ATOM 0 HB3 CYS A 22 -3.020 -1.703 -2.825 1.00 24.52 H new ATOM 252 N THR A 23 -6.227 -1.336 -1.991 1.00 62.00 N ATOM 253 CA THR A 23 -7.423 -0.963 -2.752 1.00 34.52 C ATOM 254 C THR A 23 -8.678 -1.213 -1.890 1.00 72.12 C ATOM 255 O THR A 23 -9.798 -1.159 -2.384 1.00 11.42 O ATOM 256 CB THR A 23 -7.395 -1.633 -4.141 1.00 71.45 C ATOM 257 OG1 THR A 23 -8.237 -0.964 -5.069 1.00 21.12 O ATOM 258 CG2 THR A 23 -7.701 -3.128 -4.136 1.00 31.33 C ATOM 0 H THR A 23 -6.303 -2.252 -1.549 1.00 62.00 H new ATOM 0 HA THR A 23 -7.449 0.104 -2.974 1.00 34.52 H new ATOM 0 HB THR A 23 -6.357 -1.538 -4.461 1.00 71.45 H new ATOM 0 HG1 THR A 23 -8.192 -1.416 -5.937 1.00 21.12 H new ATOM 0 HG21 THR A 23 -7.658 -3.512 -5.155 1.00 31.33 H new ATOM 0 HG22 THR A 23 -6.966 -3.648 -3.522 1.00 31.33 H new ATOM 0 HG23 THR A 23 -8.698 -3.294 -3.727 1.00 31.33 H new ATOM 266 N SER A 24 -8.480 -1.475 -0.592 1.00 74.24 N ATOM 267 CA SER A 24 -9.480 -1.750 0.435 1.00 55.42 C ATOM 268 C SER A 24 -10.423 -0.564 0.683 1.00 53.14 C ATOM 269 O SER A 24 -11.428 -0.714 1.376 1.00 72.14 O ATOM 270 CB SER A 24 -8.681 -2.075 1.707 1.00 55.33 C ATOM 271 OG SER A 24 -9.424 -2.605 2.777 1.00 75.41 O ATOM 0 H SER A 24 -7.536 -1.501 -0.206 1.00 74.24 H new ATOM 0 HA SER A 24 -10.127 -2.570 0.123 1.00 55.42 H new ATOM 0 HB2 SER A 24 -7.895 -2.784 1.448 1.00 55.33 H new ATOM 0 HB3 SER A 24 -8.189 -1.164 2.047 1.00 55.33 H new ATOM 0 HG SER A 24 -10.343 -2.266 2.737 1.00 75.41 H new ATOM 277 N ALA A 25 -10.068 0.627 0.204 1.00 71.41 N ATOM 278 CA ALA A 25 -10.814 1.867 0.321 1.00 61.31 C ATOM 279 C ALA A 25 -10.443 2.741 -0.874 1.00 2.53 C ATOM 280 O ALA A 25 -9.407 2.491 -1.507 1.00 74.31 O ATOM 281 CB ALA A 25 -10.442 2.571 1.621 1.00 31.23 C ATOM 0 H ALA A 25 -9.195 0.754 -0.308 1.00 71.41 H new ATOM 0 HA ALA A 25 -11.887 1.674 0.333 1.00 61.31 H new ATOM 0 HB1 ALA A 25 -11.004 3.501 1.705 1.00 31.23 H new ATOM 0 HB2 ALA A 25 -10.681 1.925 2.466 1.00 31.23 H new ATOM 0 HB3 ALA A 25 -9.374 2.791 1.623 1.00 31.23 H new ATOM 287 N ARG A 26 -11.164 3.853 -1.050 1.00 74.51 N ATOM 288 CA ARG A 26 -10.986 4.784 -2.159 1.00 23.12 C ATOM 289 C ARG A 26 -11.208 4.016 -3.462 1.00 63.15 C ATOM 290 O ARG A 26 -10.858 4.545 -4.534 1.00 44.53 O ATOM 291 CB ARG A 26 -9.657 5.561 -2.030 1.00 63.14 C ATOM 292 CG ARG A 26 -9.556 6.716 -3.034 1.00 41.13 C ATOM 293 CD ARG A 26 -8.551 7.798 -2.609 1.00 33.12 C ATOM 294 NE ARG A 26 -9.095 8.826 -1.696 1.00 42.41 N ATOM 295 CZ ARG A 26 -10.043 9.738 -1.961 1.00 70.21 C ATOM 296 NH1 ARG A 26 -10.733 9.714 -3.094 1.00 5.12 N ATOM 297 NH2 ARG A 26 -10.326 10.697 -1.087 1.00 21.31 N ATOM 0 H ARG A 26 -11.905 4.134 -0.407 1.00 74.51 H new ATOM 0 HA ARG A 26 -11.728 5.582 -2.148 1.00 23.12 H new ATOM 0 HB2 ARG A 26 -9.566 5.954 -1.017 1.00 63.14 H new ATOM 0 HB3 ARG A 26 -8.823 4.876 -2.182 1.00 63.14 H new ATOM 0 HG2 ARG A 26 -9.264 6.320 -4.007 1.00 41.13 H new ATOM 0 HG3 ARG A 26 -10.539 7.170 -3.157 1.00 41.13 H new ATOM 0 HD2 ARG A 26 -7.702 7.315 -2.125 1.00 33.12 H new ATOM 0 HD3 ARG A 26 -8.170 8.291 -3.503 1.00 33.12 H new ATOM 0 HE ARG A 26 -8.704 8.844 -0.754 1.00 42.41 H new ATOM 0 HH11 ARG A 26 -10.548 8.990 -3.788 1.00 5.12 H new ATOM 0 HH12 ARG A 26 -11.448 10.419 -3.271 1.00 5.12 H new ATOM 0 HH21 ARG A 26 -9.820 10.746 -0.202 1.00 21.31 H new ATOM 0 HH22 ARG A 26 -11.049 11.384 -1.300 1.00 21.31 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 0.139 -1.768 0.937 1.00 23.40 CD HETATM 313 CD CD A 120 -0.339 0.562 -1.044 1.00 54.33 CD