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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 176:sc= 0.615 (180deg=0.575) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.101 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 -6.722 8.180 -10.115 1.00 50.02 N ATOM 2 CA GLY A 1 -7.037 7.016 -10.951 1.00 35.14 C ATOM 3 C GLY A 1 -6.361 5.815 -10.339 1.00 64.33 C ATOM 4 O GLY A 1 -6.859 5.307 -9.335 1.00 20.15 O ATOM 0 H1 GLY A 1 -7.176 9.027 -10.513 1.00 50.02 H new ATOM 0 H2 GLY A 1 -7.075 8.020 -9.150 1.00 50.02 H new ATOM 0 H3 GLY A 1 -5.692 8.320 -10.089 1.00 50.02 H new ATOM 0 HA2 GLY A 1 -8.115 6.863 -11.003 1.00 35.14 H new ATOM 0 HA3 GLY A 1 -6.688 7.173 -11.972 1.00 35.14 H new ATOM 8 N SER A 2 -5.253 5.356 -10.930 1.00 53.21 N ATOM 9 CA SER A 2 -4.469 4.239 -10.438 1.00 63.52 C ATOM 10 C SER A 2 -3.922 4.703 -9.089 1.00 72.13 C ATOM 11 O SER A 2 -3.015 5.535 -9.020 1.00 0.14 O ATOM 12 CB SER A 2 -3.370 3.901 -11.455 1.00 20.11 C ATOM 13 OG SER A 2 -2.697 2.690 -11.155 1.00 72.33 O ATOM 0 H SER A 2 -4.875 5.767 -11.784 1.00 53.21 H new ATOM 0 HA SER A 2 -5.043 3.321 -10.310 1.00 63.52 H new ATOM 0 HB2 SER A 2 -3.811 3.829 -12.449 1.00 20.11 H new ATOM 0 HB3 SER A 2 -2.646 4.716 -11.485 1.00 20.11 H new ATOM 0 HG SER A 2 -2.010 2.521 -11.833 1.00 72.33 H new ATOM 19 N GLY A 3 -4.537 4.231 -8.012 1.00 24.21 N ATOM 20 CA GLY A 3 -4.173 4.565 -6.655 1.00 53.11 C ATOM 21 C GLY A 3 -4.555 3.405 -5.759 1.00 35.53 C ATOM 22 O GLY A 3 -5.392 2.570 -6.117 1.00 53.43 O ATOM 0 H GLY A 3 -5.326 3.586 -8.068 1.00 24.21 H new ATOM 0 HA2 GLY A 3 -3.103 4.761 -6.587 1.00 53.11 H new ATOM 0 HA3 GLY A 3 -4.684 5.474 -6.338 1.00 53.11 H new ATOM 26 N CYS A 4 -3.935 3.371 -4.586 1.00 22.34 N ATOM 27 CA CYS A 4 -4.137 2.338 -3.593 1.00 60.41 C ATOM 28 C CYS A 4 -5.569 2.185 -3.100 1.00 13.54 C ATOM 29 O CYS A 4 -6.414 3.074 -3.192 1.00 34.33 O ATOM 30 CB CYS A 4 -3.181 2.606 -2.433 1.00 31.50 C ATOM 31 SG CYS A 4 -1.437 2.236 -2.828 1.00 31.31 S ATOM 0 H CYS A 4 -3.262 4.081 -4.297 1.00 22.34 H new ATOM 0 HA CYS A 4 -3.925 1.383 -4.074 1.00 60.41 H new ATOM 0 HB2 CYS A 4 -3.265 3.652 -2.138 1.00 31.50 H new ATOM 0 HB3 CYS A 4 -3.486 2.007 -1.575 1.00 31.50 H new ATOM 36 N ASP A 5 -5.775 1.018 -2.507 1.00 44.14 N ATOM 37 CA ASP A 5 -6.980 0.500 -1.904 1.00 2.13 C ATOM 38 C ASP A 5 -6.532 -0.668 -1.017 1.00 31.25 C ATOM 39 O ASP A 5 -5.338 -0.996 -0.965 1.00 44.51 O ATOM 40 CB ASP A 5 -7.981 0.045 -2.979 1.00 53.44 C ATOM 41 CG ASP A 5 -7.420 -0.961 -3.975 1.00 34.43 C ATOM 42 OD1 ASP A 5 -6.708 -1.894 -3.554 1.00 53.03 O ATOM 43 OD2 ASP A 5 -7.656 -0.804 -5.198 1.00 64.33 O ATOM 0 H ASP A 5 -5.014 0.343 -2.432 1.00 44.14 H new ATOM 0 HA ASP A 5 -7.498 1.260 -1.318 1.00 2.13 H new ATOM 0 HB2 ASP A 5 -8.849 -0.394 -2.487 1.00 53.44 H new ATOM 0 HB3 ASP A 5 -8.333 0.921 -3.525 1.00 53.44 H new ATOM 48 N ASP A 6 -7.509 -1.258 -0.336 1.00 43.54 N ATOM 49 CA ASP A 6 -7.485 -2.392 0.587 1.00 53.51 C ATOM 50 C ASP A 6 -7.393 -3.749 -0.123 1.00 32.44 C ATOM 51 O ASP A 6 -7.419 -4.788 0.545 1.00 14.11 O ATOM 52 CB ASP A 6 -8.804 -2.382 1.381 1.00 12.24 C ATOM 53 CG ASP A 6 -10.007 -2.494 0.439 1.00 34.41 C ATOM 54 OD1 ASP A 6 -10.403 -1.426 -0.090 1.00 2.25 O ATOM 55 OD2 ASP A 6 -10.518 -3.603 0.183 1.00 63.55 O ATOM 0 H ASP A 6 -8.462 -0.906 -0.430 1.00 43.54 H new ATOM 0 HA ASP A 6 -6.601 -2.281 1.215 1.00 53.51 H new ATOM 0 HB2 ASP A 6 -8.813 -3.210 2.090 1.00 12.24 H new ATOM 0 HB3 ASP A 6 -8.876 -1.463 1.963 1.00 12.24 H new ATOM 60 N LYS A 7 -7.266 -3.771 -1.451 1.00 73.23 N ATOM 61 CA LYS A 7 -7.189 -4.987 -2.268 1.00 71.14 C ATOM 62 C LYS A 7 -5.789 -5.167 -2.833 1.00 2.21 C ATOM 63 O LYS A 7 -5.324 -6.287 -3.016 1.00 52.00 O ATOM 64 CB LYS A 7 -8.239 -4.912 -3.398 1.00 25.40 C ATOM 65 CG LYS A 7 -9.653 -4.812 -2.812 1.00 12.30 C ATOM 66 CD LYS A 7 -10.761 -4.664 -3.857 1.00 33.14 C ATOM 67 CE LYS A 7 -12.131 -4.810 -3.181 1.00 72.42 C ATOM 68 NZ LYS A 7 -12.381 -3.803 -2.119 1.00 21.20 N ATOM 0 H LYS A 7 -7.212 -2.917 -2.006 1.00 73.23 H new ATOM 0 HA LYS A 7 -7.404 -5.854 -1.644 1.00 71.14 H new ATOM 0 HB2 LYS A 7 -8.039 -4.047 -4.031 1.00 25.40 H new ATOM 0 HB3 LYS A 7 -8.163 -5.795 -4.032 1.00 25.40 H new ATOM 0 HG2 LYS A 7 -9.850 -5.703 -2.215 1.00 12.30 H new ATOM 0 HG3 LYS A 7 -9.693 -3.959 -2.134 1.00 12.30 H new ATOM 0 HD2 LYS A 7 -10.687 -3.692 -4.345 1.00 33.14 H new ATOM 0 HD3 LYS A 7 -10.645 -5.420 -4.634 1.00 33.14 H new ATOM 0 HE2 LYS A 7 -12.911 -4.728 -3.938 1.00 72.42 H new ATOM 0 HE3 LYS A 7 -12.209 -5.808 -2.749 1.00 72.42 H new ATOM 0 HZ1 LYS A 7 -13.348 -3.917 -1.753 1.00 21.20 H new ATOM 0 HZ2 LYS A 7 -11.700 -3.938 -1.345 1.00 21.20 H new ATOM 0 HZ3 LYS A 7 -12.271 -2.847 -2.514 1.00 21.20 H new ATOM 82 N CYS A 8 -5.075 -4.062 -3.050 1.00 23.23 N ATOM 83 CA CYS A 8 -3.724 -4.049 -3.585 1.00 32.00 C ATOM 84 C CYS A 8 -2.670 -4.537 -2.590 1.00 43.32 C ATOM 85 O CYS A 8 -1.501 -4.637 -2.968 1.00 22.31 O ATOM 86 CB CYS A 8 -3.368 -2.613 -3.981 1.00 32.14 C ATOM 87 SG CYS A 8 -2.609 -1.599 -2.674 1.00 43.14 S ATOM 0 H CYS A 8 -5.435 -3.129 -2.851 1.00 23.23 H new ATOM 0 HA CYS A 8 -3.715 -4.731 -4.435 1.00 32.00 H new ATOM 0 HB2 CYS A 8 -2.686 -2.648 -4.830 1.00 32.14 H new ATOM 0 HB3 CYS A 8 -4.275 -2.114 -4.322 1.00 32.14 H new ATOM 92 N GLY A 9 -3.034 -4.743 -1.325 1.00 10.24 N ATOM 93 CA GLY A 9 -2.121 -5.171 -0.288 1.00 72.50 C ATOM 94 C GLY A 9 -1.584 -3.960 0.473 1.00 41.24 C ATOM 95 O GLY A 9 -0.371 -3.850 0.656 1.00 24.23 O ATOM 0 H GLY A 9 -3.990 -4.612 -0.995 1.00 10.24 H new ATOM 0 HA2 GLY A 9 -2.631 -5.846 0.400 1.00 72.50 H new ATOM 0 HA3 GLY A 9 -1.295 -5.729 -0.728 1.00 72.50 H new ATOM 99 N CYS A 10 -2.406 -2.949 0.763 1.00 41.44 N ATOM 100 CA CYS A 10 -2.030 -1.774 1.518 1.00 12.43 C ATOM 101 C CYS A 10 -3.203 -1.421 2.422 1.00 11.23 C ATOM 102 O CYS A 10 -4.332 -1.379 1.938 1.00 33.05 O ATOM 103 CB CYS A 10 -1.885 -0.535 0.625 1.00 4.41 C ATOM 104 SG CYS A 10 -0.302 -0.130 -0.183 1.00 72.04 S ATOM 0 H CYS A 10 -3.381 -2.935 0.464 1.00 41.44 H new ATOM 0 HA CYS A 10 -1.094 -2.001 2.028 1.00 12.43 H new ATOM 0 HB2 CYS A 10 -2.631 -0.623 -0.165 1.00 4.41 H new ATOM 0 HB3 CYS A 10 -2.162 0.328 1.231 1.00 4.41 H new ATOM 109 N ALA A 11 -2.941 -1.099 3.687 1.00 51.24 N ATOM 110 CA ALA A 11 -4.004 -0.675 4.566 1.00 1.33 C ATOM 111 C ALA A 11 -4.384 0.723 4.058 1.00 4.23 C ATOM 112 O ALA A 11 -3.587 1.400 3.377 1.00 2.24 O ATOM 113 CB ALA A 11 -3.523 -0.626 6.020 1.00 63.30 C ATOM 0 H ALA A 11 -2.014 -1.126 4.112 1.00 51.24 H new ATOM 0 HA ALA A 11 -4.852 -1.360 4.557 1.00 1.33 H new ATOM 0 HB1 ALA A 11 -4.342 -0.304 6.663 1.00 63.30 H new ATOM 0 HB2 ALA A 11 -3.189 -1.617 6.326 1.00 63.30 H new ATOM 0 HB3 ALA A 11 -2.695 0.078 6.106 1.00 63.30 H new ATOM 119 N VAL A 12 -5.603 1.135 4.374 1.00 35.54 N ATOM 120 CA VAL A 12 -6.151 2.425 3.992 1.00 72.20 C ATOM 121 C VAL A 12 -6.752 3.131 5.218 1.00 71.14 C ATOM 122 O VAL A 12 -7.227 2.424 6.112 1.00 62.43 O ATOM 123 CB VAL A 12 -7.149 2.288 2.831 1.00 23.13 C ATOM 124 CG1 VAL A 12 -6.435 1.892 1.530 1.00 22.34 C ATOM 125 CG2 VAL A 12 -8.299 1.311 3.097 1.00 22.53 C ATOM 0 H VAL A 12 -6.253 0.566 4.917 1.00 35.54 H new ATOM 0 HA VAL A 12 -5.343 3.056 3.620 1.00 72.20 H new ATOM 0 HB VAL A 12 -7.595 3.277 2.731 1.00 23.13 H new ATOM 0 HG11 VAL A 12 -7.166 1.802 0.726 1.00 22.34 H new ATOM 0 HG12 VAL A 12 -5.702 2.656 1.270 1.00 22.34 H new ATOM 0 HG13 VAL A 12 -5.930 0.936 1.669 1.00 22.34 H new ATOM 0 HG21 VAL A 12 -8.955 1.276 2.227 1.00 22.53 H new ATOM 0 HG22 VAL A 12 -7.895 0.317 3.288 1.00 22.53 H new ATOM 0 HG23 VAL A 12 -8.866 1.645 3.966 1.00 22.53 H new ATOM 135 N PRO A 13 -6.704 4.470 5.330 1.00 53.11 N ATOM 136 CA PRO A 13 -6.092 5.381 4.373 1.00 24.33 C ATOM 137 C PRO A 13 -4.584 5.119 4.325 1.00 75.32 C ATOM 138 O PRO A 13 -3.952 4.826 5.341 1.00 44.51 O ATOM 139 CB PRO A 13 -6.409 6.788 4.865 1.00 74.53 C ATOM 140 CG PRO A 13 -6.575 6.605 6.367 1.00 1.11 C ATOM 141 CD PRO A 13 -7.199 5.215 6.479 1.00 61.04 C ATOM 0 HA PRO A 13 -6.472 5.246 3.361 1.00 24.33 H new ATOM 0 HB2 PRO A 13 -5.605 7.486 4.631 1.00 74.53 H new ATOM 0 HB3 PRO A 13 -7.316 7.180 4.405 1.00 74.53 H new ATOM 0 HG2 PRO A 13 -5.619 6.661 6.888 1.00 1.11 H new ATOM 0 HG3 PRO A 13 -7.219 7.372 6.798 1.00 1.11 H new ATOM 0 HD2 PRO A 13 -6.913 4.731 7.413 1.00 61.04 H new ATOM 0 HD3 PRO A 13 -8.287 5.272 6.470 1.00 61.04 H new ATOM 149 N CYS A 14 -4.039 5.086 3.110 1.00 22.44 N ATOM 150 CA CYS A 14 -2.632 4.833 2.880 1.00 14.25 C ATOM 151 C CYS A 14 -1.800 5.951 3.512 1.00 72.01 C ATOM 152 O CYS A 14 -2.261 7.091 3.563 1.00 34.13 O ATOM 153 CB CYS A 14 -2.355 4.701 1.376 1.00 52.35 C ATOM 154 SG CYS A 14 -2.009 3.017 0.841 1.00 34.11 S ATOM 0 H CYS A 14 -4.574 5.237 2.254 1.00 22.44 H new ATOM 0 HA CYS A 14 -2.347 3.891 3.349 1.00 14.25 H new ATOM 0 HB2 CYS A 14 -3.216 5.077 0.824 1.00 52.35 H new ATOM 0 HB3 CYS A 14 -1.508 5.335 1.116 1.00 52.35 H new ATOM 159 N PRO A 15 -0.553 5.673 3.927 1.00 53.33 N ATOM 160 CA PRO A 15 0.284 6.690 4.542 1.00 64.23 C ATOM 161 C PRO A 15 0.831 7.669 3.505 1.00 44.22 C ATOM 162 O PRO A 15 1.228 8.775 3.861 1.00 31.14 O ATOM 163 CB PRO A 15 1.410 5.915 5.225 1.00 34.33 C ATOM 164 CG PRO A 15 1.553 4.661 4.363 1.00 14.41 C ATOM 165 CD PRO A 15 0.115 4.383 3.925 1.00 63.31 C ATOM 0 HA PRO A 15 -0.277 7.301 5.249 1.00 64.23 H new ATOM 0 HB2 PRO A 15 2.335 6.491 5.252 1.00 34.33 H new ATOM 0 HB3 PRO A 15 1.159 5.667 6.256 1.00 34.33 H new ATOM 0 HG2 PRO A 15 2.210 4.830 3.510 1.00 14.41 H new ATOM 0 HG3 PRO A 15 1.972 3.828 4.928 1.00 14.41 H new ATOM 0 HD2 PRO A 15 0.088 3.930 2.934 1.00 63.31 H new ATOM 0 HD3 PRO A 15 -0.374 3.688 4.607 1.00 63.31 H new ATOM 173 N GLY A 16 0.886 7.282 2.228 1.00 31.40 N ATOM 174 CA GLY A 16 1.396 8.143 1.177 1.00 0.32 C ATOM 175 C GLY A 16 2.923 8.212 1.153 1.00 4.24 C ATOM 176 O GLY A 16 3.459 8.897 0.282 1.00 32.50 O ATOM 0 H GLY A 16 0.578 6.366 1.902 1.00 31.40 H new ATOM 0 HA2 GLY A 16 1.038 7.782 0.213 1.00 0.32 H new ATOM 0 HA3 GLY A 16 0.994 9.147 1.310 1.00 0.32 H new ATOM 180 N GLY A 17 3.640 7.480 2.017 1.00 61.15 N ATOM 181 CA GLY A 17 5.095 7.511 2.074 1.00 41.32 C ATOM 182 C GLY A 17 5.786 6.176 2.284 1.00 24.45 C ATOM 183 O GLY A 17 5.230 5.126 1.979 1.00 64.35 O ATOM 0 H GLY A 17 3.217 6.848 2.697 1.00 61.15 H new ATOM 0 HA2 GLY A 17 5.465 7.946 1.146 1.00 41.32 H new ATOM 0 HA3 GLY A 17 5.392 8.181 2.881 1.00 41.32 H new ATOM 187 N THR A 18 7.008 6.223 2.811 1.00 41.33 N ATOM 188 CA THR A 18 7.915 5.112 3.100 1.00 65.22 C ATOM 189 C THR A 18 7.277 3.941 3.868 1.00 40.42 C ATOM 190 O THR A 18 7.748 2.808 3.747 1.00 11.33 O ATOM 191 CB THR A 18 9.157 5.675 3.822 1.00 41.43 C ATOM 192 OG1 THR A 18 9.467 6.967 3.322 1.00 15.02 O ATOM 193 CG2 THR A 18 10.390 4.796 3.620 1.00 44.23 C ATOM 0 H THR A 18 7.426 7.117 3.069 1.00 41.33 H new ATOM 0 HA THR A 18 8.199 4.663 2.148 1.00 65.22 H new ATOM 0 HB THR A 18 8.911 5.709 4.883 1.00 41.43 H new ATOM 0 HG1 THR A 18 10.255 7.317 3.787 1.00 15.02 H new ATOM 0 HG21 THR A 18 11.239 5.233 4.147 1.00 44.23 H new ATOM 0 HG22 THR A 18 10.194 3.798 4.013 1.00 44.23 H new ATOM 0 HG23 THR A 18 10.619 4.729 2.556 1.00 44.23 H new ATOM 201 N GLY A 19 6.203 4.171 4.630 1.00 73.44 N ATOM 202 CA GLY A 19 5.517 3.120 5.381 1.00 60.14 C ATOM 203 C GLY A 19 4.551 2.331 4.492 1.00 61.23 C ATOM 204 O GLY A 19 4.005 1.303 4.905 1.00 24.12 O ATOM 0 H GLY A 19 5.785 5.095 4.742 1.00 73.44 H new ATOM 0 HA2 GLY A 19 6.253 2.441 5.812 1.00 60.14 H new ATOM 0 HA3 GLY A 19 4.968 3.564 6.211 1.00 60.14 H new ATOM 208 N CYS A 20 4.279 2.819 3.275 1.00 3.31 N ATOM 209 CA CYS A 20 3.408 2.198 2.294 1.00 23.34 C ATOM 210 C CYS A 20 3.974 0.796 2.033 1.00 4.22 C ATOM 211 O CYS A 20 5.129 0.682 1.632 1.00 11.55 O ATOM 212 CB CYS A 20 3.375 3.071 1.039 1.00 54.10 C ATOM 213 SG CYS A 20 2.292 2.508 -0.314 1.00 11.45 S ATOM 0 H CYS A 20 4.682 3.695 2.942 1.00 3.31 H new ATOM 0 HA CYS A 20 2.377 2.106 2.637 1.00 23.34 H new ATOM 0 HB2 CYS A 20 3.065 4.075 1.330 1.00 54.10 H new ATOM 0 HB3 CYS A 20 4.391 3.151 0.652 1.00 54.10 H new ATOM 218 N ARG A 21 3.182 -0.279 2.172 1.00 32.13 N ATOM 219 CA ARG A 21 3.707 -1.636 1.973 1.00 14.51 C ATOM 220 C ARG A 21 4.279 -1.817 0.570 1.00 40.13 C ATOM 221 O ARG A 21 5.237 -2.557 0.394 1.00 60.15 O ATOM 222 CB ARG A 21 2.666 -2.728 2.318 1.00 3.50 C ATOM 223 CG ARG A 21 1.865 -2.540 3.626 1.00 12.13 C ATOM 224 CD ARG A 21 2.686 -2.440 4.926 1.00 50.51 C ATOM 225 NE ARG A 21 2.802 -3.711 5.668 1.00 35.54 N ATOM 226 CZ ARG A 21 2.008 -4.121 6.673 1.00 43.53 C ATOM 227 NH1 ARG A 21 0.851 -3.517 6.924 1.00 43.53 N ATOM 228 NH2 ARG A 21 2.368 -5.140 7.442 1.00 54.55 N ATOM 0 H ARG A 21 2.193 -0.236 2.417 1.00 32.13 H new ATOM 0 HA ARG A 21 4.529 -1.761 2.677 1.00 14.51 H new ATOM 0 HB2 ARG A 21 1.957 -2.794 1.492 1.00 3.50 H new ATOM 0 HB3 ARG A 21 3.184 -3.686 2.372 1.00 3.50 H new ATOM 0 HG2 ARG A 21 1.264 -1.635 3.531 1.00 12.13 H new ATOM 0 HG3 ARG A 21 1.171 -3.375 3.724 1.00 12.13 H new ATOM 0 HD2 ARG A 21 3.686 -2.081 4.684 1.00 50.51 H new ATOM 0 HD3 ARG A 21 2.228 -1.694 5.575 1.00 50.51 H new ATOM 0 HE ARG A 21 3.557 -4.339 5.392 1.00 35.54 H new ATOM 0 HH11 ARG A 21 0.552 -2.729 6.350 1.00 43.53 H new ATOM 0 HH12 ARG A 21 0.262 -3.842 7.691 1.00 43.53 H new ATOM 0 HH21 ARG A 21 3.253 -5.619 7.273 1.00 54.55 H new ATOM 0 HH22 ARG A 21 1.760 -5.445 8.202 1.00 54.55 H new ATOM 242 N CYS A 22 3.742 -1.076 -0.410 1.00 53.24 N ATOM 243 CA CYS A 22 4.220 -1.181 -1.775 1.00 64.23 C ATOM 244 C CYS A 22 5.686 -0.785 -1.941 1.00 41.11 C ATOM 245 O CYS A 22 6.375 -1.365 -2.769 1.00 61.04 O ATOM 246 CB CYS A 22 3.450 -0.316 -2.777 1.00 40.22 C ATOM 247 SG CYS A 22 1.783 -0.803 -3.281 1.00 71.51 S ATOM 0 H CYS A 22 2.984 -0.407 -0.274 1.00 53.24 H new ATOM 0 HA CYS A 22 4.070 -2.240 -1.986 1.00 64.23 H new ATOM 0 HB2 CYS A 22 3.384 0.688 -2.358 1.00 40.22 H new ATOM 0 HB3 CYS A 22 4.056 -0.245 -3.680 1.00 40.22 H new ATOM 252 N THR A 23 6.155 0.238 -1.219 1.00 72.44 N ATOM 253 CA THR A 23 7.534 0.692 -1.336 1.00 42.43 C ATOM 254 C THR A 23 8.485 -0.213 -0.529 1.00 30.44 C ATOM 255 O THR A 23 9.643 0.151 -0.357 1.00 44.34 O ATOM 256 CB THR A 23 7.581 2.227 -1.124 1.00 2.40 C ATOM 257 OG1 THR A 23 8.750 2.867 -1.599 1.00 63.42 O ATOM 258 CG2 THR A 23 7.352 2.730 0.295 1.00 24.43 C ATOM 0 H THR A 23 5.595 0.764 -0.548 1.00 72.44 H new ATOM 0 HA THR A 23 7.940 0.568 -2.340 1.00 42.43 H new ATOM 0 HB THR A 23 6.722 2.503 -1.735 1.00 2.40 H new ATOM 0 HG1 THR A 23 8.690 3.829 -1.424 1.00 63.42 H new ATOM 0 HG21 THR A 23 7.410 3.818 0.309 1.00 24.43 H new ATOM 0 HG22 THR A 23 6.367 2.415 0.638 1.00 24.43 H new ATOM 0 HG23 THR A 23 8.115 2.317 0.955 1.00 24.43 H new ATOM 266 N SER A 24 8.008 -1.379 -0.069 1.00 60.20 N ATOM 267 CA SER A 24 8.735 -2.383 0.687 1.00 23.02 C ATOM 268 C SER A 24 8.408 -3.755 0.082 1.00 52.22 C ATOM 269 O SER A 24 7.720 -4.572 0.703 1.00 22.14 O ATOM 270 CB SER A 24 8.339 -2.328 2.166 1.00 43.41 C ATOM 271 OG SER A 24 8.626 -1.084 2.775 1.00 4.45 O ATOM 0 H SER A 24 7.039 -1.654 -0.231 1.00 60.20 H new ATOM 0 HA SER A 24 9.808 -2.199 0.631 1.00 23.02 H new ATOM 0 HB2 SER A 24 7.272 -2.532 2.257 1.00 43.41 H new ATOM 0 HB3 SER A 24 8.862 -3.118 2.705 1.00 43.41 H new ATOM 0 HG SER A 24 8.350 -1.109 3.715 1.00 4.45 H new ATOM 277 N ALA A 25 8.806 -3.991 -1.171 1.00 4.14 N ATOM 278 CA ALA A 25 8.557 -5.245 -1.877 1.00 41.13 C ATOM 279 C ALA A 25 9.685 -5.537 -2.868 1.00 15.25 C ATOM 280 O ALA A 25 10.512 -4.666 -3.143 1.00 0.04 O ATOM 281 CB ALA A 25 7.208 -5.157 -2.608 1.00 72.31 C ATOM 0 H ALA A 25 9.317 -3.306 -1.728 1.00 4.14 H new ATOM 0 HA ALA A 25 8.523 -6.062 -1.156 1.00 41.13 H new ATOM 0 HB1 ALA A 25 7.019 -6.091 -3.136 1.00 72.31 H new ATOM 0 HB2 ALA A 25 6.412 -4.982 -1.884 1.00 72.31 H new ATOM 0 HB3 ALA A 25 7.235 -4.335 -3.323 1.00 72.31 H new ATOM 287 N ARG A 26 9.728 -6.768 -3.368 1.00 63.25 N ATOM 288 CA ARG A 26 10.684 -7.284 -4.337 1.00 13.42 C ATOM 289 C ARG A 26 9.820 -7.984 -5.364 1.00 44.32 C ATOM 290 O ARG A 26 10.076 -7.859 -6.576 1.00 21.45 O ATOM 291 CB ARG A 26 11.676 -8.305 -3.747 1.00 0.42 C ATOM 292 CG ARG A 26 12.553 -7.916 -2.541 1.00 51.01 C ATOM 293 CD ARG A 26 11.830 -7.692 -1.202 1.00 65.30 C ATOM 294 NE ARG A 26 10.784 -8.690 -0.927 1.00 15.24 N ATOM 295 CZ ARG A 26 9.791 -8.569 -0.041 1.00 75.44 C ATOM 296 NH1 ARG A 26 9.694 -7.531 0.781 1.00 71.21 N ATOM 297 NH2 ARG A 26 8.846 -9.496 -0.004 1.00 20.43 N ATOM 0 H ARG A 26 9.050 -7.477 -3.087 1.00 63.25 H new ATOM 0 HA ARG A 26 11.299 -6.473 -4.727 1.00 13.42 H new ATOM 0 HB2 ARG A 26 11.102 -9.186 -3.460 1.00 0.42 H new ATOM 0 HB3 ARG A 26 12.346 -8.608 -4.551 1.00 0.42 H new ATOM 0 HG2 ARG A 26 13.299 -8.697 -2.398 1.00 51.01 H new ATOM 0 HG3 ARG A 26 13.092 -7.003 -2.793 1.00 51.01 H new ATOM 0 HD2 ARG A 26 12.562 -7.712 -0.395 1.00 65.30 H new ATOM 0 HD3 ARG A 26 11.382 -6.698 -1.201 1.00 65.30 H new ATOM 0 HE ARG A 26 10.820 -9.557 -1.464 1.00 15.24 H new ATOM 0 HH11 ARG A 26 10.393 -6.789 0.750 1.00 71.21 H new ATOM 0 HH12 ARG A 26 8.920 -7.476 1.443 1.00 71.21 H new ATOM 0 HH21 ARG A 26 8.883 -10.288 -0.646 1.00 20.43 H new ATOM 0 HH22 ARG A 26 8.081 -9.418 0.666 1.00 20.43 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 -0.174 2.385 -0.817 1.00 14.33 CD HETATM 313 CD CD A 120 -0.514 -0.079 -2.822 1.00 1.50 CD