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+ 153:sc=0.000519 (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= 0.0126 USER MOD Single : A 23 THR OG1 : rot 81:sc= 0.0155 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.339 7.255 -10.095 1.00 42.41 N ATOM 2 CA GLY A 1 -0.008 7.353 -9.508 1.00 32.33 C ATOM 3 C GLY A 1 -0.134 6.497 -8.257 1.00 44.14 C ATOM 4 O GLY A 1 0.306 5.349 -8.250 1.00 32.11 O ATOM 0 H1 GLY A 1 1.286 7.439 -11.117 1.00 42.41 H new ATOM 0 H2 GLY A 1 1.964 7.956 -9.649 1.00 42.41 H new ATOM 0 H3 GLY A 1 1.719 6.300 -9.934 1.00 42.41 H new ATOM 0 HA2 GLY A 1 -0.224 8.393 -9.262 1.00 32.33 H new ATOM 0 HA3 GLY A 1 -0.750 7.038 -10.242 1.00 32.33 H new ATOM 8 N SER A 2 -0.752 7.009 -7.189 1.00 43.42 N ATOM 9 CA SER A 2 -0.966 6.320 -5.916 1.00 51.11 C ATOM 10 C SER A 2 -2.155 5.344 -6.047 1.00 41.12 C ATOM 11 O SER A 2 -3.102 5.402 -5.269 1.00 12.35 O ATOM 12 CB SER A 2 -1.204 7.398 -4.841 1.00 2.10 C ATOM 13 OG SER A 2 -1.024 6.925 -3.516 1.00 4.20 O ATOM 0 H SER A 2 -1.133 7.955 -7.189 1.00 43.42 H new ATOM 0 HA SER A 2 -0.101 5.722 -5.630 1.00 51.11 H new ATOM 0 HB2 SER A 2 -0.524 8.231 -5.016 1.00 2.10 H new ATOM 0 HB3 SER A 2 -2.217 7.786 -4.945 1.00 2.10 H new ATOM 0 HG SER A 2 -1.188 7.655 -2.883 1.00 4.20 H new ATOM 19 N GLY A 3 -2.168 4.484 -7.075 1.00 4.40 N ATOM 20 CA GLY A 3 -3.232 3.516 -7.327 1.00 71.41 C ATOM 21 C GLY A 3 -3.197 2.463 -6.240 1.00 35.34 C ATOM 22 O GLY A 3 -2.429 1.502 -6.294 1.00 21.33 O ATOM 0 H GLY A 3 -1.420 4.445 -7.767 1.00 4.40 H new ATOM 0 HA2 GLY A 3 -4.201 4.014 -7.339 1.00 71.41 H new ATOM 0 HA3 GLY A 3 -3.099 3.054 -8.305 1.00 71.41 H new ATOM 26 N CYS A 4 -3.976 2.675 -5.192 1.00 13.23 N ATOM 27 CA CYS A 4 -4.040 1.797 -4.065 1.00 75.12 C ATOM 28 C CYS A 4 -5.413 1.824 -3.420 1.00 51.41 C ATOM 29 O CYS A 4 -5.932 2.890 -3.116 1.00 12.33 O ATOM 30 CB CYS A 4 -2.955 2.264 -3.095 1.00 11.02 C ATOM 31 SG CYS A 4 -1.513 1.170 -3.036 1.00 32.21 S ATOM 0 H CYS A 4 -4.591 3.485 -5.112 1.00 13.23 H new ATOM 0 HA CYS A 4 -3.874 0.762 -4.365 1.00 75.12 H new ATOM 0 HB2 CYS A 4 -2.630 3.264 -3.381 1.00 11.02 H new ATOM 0 HB3 CYS A 4 -3.382 2.342 -2.095 1.00 11.02 H new ATOM 36 N ASP A 5 -5.915 0.640 -3.082 1.00 24.32 N ATOM 37 CA ASP A 5 -7.197 0.384 -2.446 1.00 40.31 C ATOM 38 C ASP A 5 -6.888 -0.648 -1.358 1.00 74.43 C ATOM 39 O ASP A 5 -5.755 -1.139 -1.269 1.00 60.32 O ATOM 40 CB ASP A 5 -8.228 -0.056 -3.500 1.00 61.24 C ATOM 41 CG ASP A 5 -7.588 -0.849 -4.639 1.00 73.32 C ATOM 42 OD1 ASP A 5 -7.347 -2.058 -4.436 1.00 33.52 O ATOM 43 OD2 ASP A 5 -7.252 -0.250 -5.694 1.00 3.00 O ATOM 0 H ASP A 5 -5.400 -0.222 -3.259 1.00 24.32 H new ATOM 0 HA ASP A 5 -7.658 1.258 -1.987 1.00 40.31 H new ATOM 0 HB2 ASP A 5 -8.996 -0.665 -3.023 1.00 61.24 H new ATOM 0 HB3 ASP A 5 -8.726 0.824 -3.907 1.00 61.24 H new ATOM 48 N ASP A 6 -7.823 -0.977 -0.481 1.00 1.03 N ATOM 49 CA ASP A 6 -7.555 -1.930 0.607 1.00 12.21 C ATOM 50 C ASP A 6 -7.643 -3.396 0.188 1.00 25.32 C ATOM 51 O ASP A 6 -7.226 -4.287 0.925 1.00 65.22 O ATOM 52 CB ASP A 6 -8.546 -1.673 1.749 1.00 74.24 C ATOM 53 CG ASP A 6 -9.929 -2.250 1.459 1.00 2.23 C ATOM 54 OD1 ASP A 6 -10.126 -3.469 1.651 1.00 54.33 O ATOM 55 OD2 ASP A 6 -10.804 -1.474 1.021 1.00 40.13 O ATOM 0 H ASP A 6 -8.773 -0.605 -0.493 1.00 1.03 H new ATOM 0 HA ASP A 6 -6.525 -1.762 0.920 1.00 12.21 H new ATOM 0 HB2 ASP A 6 -8.158 -2.111 2.669 1.00 74.24 H new ATOM 0 HB3 ASP A 6 -8.631 -0.600 1.918 1.00 74.24 H new ATOM 60 N LYS A 7 -8.233 -3.635 -0.976 1.00 22.10 N ATOM 61 CA LYS A 7 -8.475 -4.963 -1.545 1.00 41.53 C ATOM 62 C LYS A 7 -7.186 -5.537 -2.052 1.00 21.14 C ATOM 63 O LYS A 7 -6.978 -6.750 -2.033 1.00 25.50 O ATOM 64 CB LYS A 7 -9.497 -4.929 -2.686 1.00 2.12 C ATOM 65 CG LYS A 7 -10.927 -4.573 -2.254 1.00 74.11 C ATOM 66 CD LYS A 7 -11.838 -4.728 -3.478 1.00 2.12 C ATOM 67 CE LYS A 7 -13.322 -4.415 -3.250 1.00 61.42 C ATOM 68 NZ LYS A 7 -13.581 -2.972 -3.067 1.00 72.15 N ATOM 0 H LYS A 7 -8.571 -2.883 -1.576 1.00 22.10 H new ATOM 0 HA LYS A 7 -8.884 -5.587 -0.751 1.00 41.53 H new ATOM 0 HB2 LYS A 7 -9.166 -4.205 -3.431 1.00 2.12 H new ATOM 0 HB3 LYS A 7 -9.511 -5.904 -3.173 1.00 2.12 H new ATOM 0 HG2 LYS A 7 -11.257 -5.228 -1.447 1.00 74.11 H new ATOM 0 HG3 LYS A 7 -10.968 -3.552 -1.874 1.00 74.11 H new ATOM 0 HD2 LYS A 7 -11.466 -4.077 -4.269 1.00 2.12 H new ATOM 0 HD3 LYS A 7 -11.754 -5.752 -3.843 1.00 2.12 H new ATOM 0 HE2 LYS A 7 -13.900 -4.778 -4.100 1.00 61.42 H new ATOM 0 HE3 LYS A 7 -13.672 -4.957 -2.371 1.00 61.42 H new ATOM 0 HZ1 LYS A 7 -14.599 -2.818 -2.917 1.00 72.15 H new ATOM 0 HZ2 LYS A 7 -13.053 -2.627 -2.240 1.00 72.15 H new ATOM 0 HZ3 LYS A 7 -13.274 -2.454 -3.915 1.00 72.15 H new ATOM 82 N CYS A 8 -6.275 -4.665 -2.475 1.00 1.04 N ATOM 83 CA CYS A 8 -4.982 -5.082 -2.950 1.00 44.01 C ATOM 84 C CYS A 8 -4.127 -5.646 -1.795 1.00 42.51 C ATOM 85 O CYS A 8 -2.916 -5.792 -1.946 1.00 40.11 O ATOM 86 CB CYS A 8 -4.285 -3.925 -3.628 1.00 62.13 C ATOM 87 SG CYS A 8 -3.620 -2.707 -2.495 1.00 42.35 S ATOM 0 H CYS A 8 -6.422 -3.656 -2.494 1.00 1.04 H new ATOM 0 HA CYS A 8 -5.117 -5.881 -3.679 1.00 44.01 H new ATOM 0 HB2 CYS A 8 -3.474 -4.314 -4.244 1.00 62.13 H new ATOM 0 HB3 CYS A 8 -4.989 -3.434 -4.300 1.00 62.13 H new ATOM 92 N GLY A 9 -4.694 -5.853 -0.603 1.00 32.30 N ATOM 93 CA GLY A 9 -4.007 -6.374 0.559 1.00 33.24 C ATOM 94 C GLY A 9 -3.168 -5.288 1.201 1.00 4.01 C ATOM 95 O GLY A 9 -2.025 -5.561 1.569 1.00 61.51 O ATOM 0 H GLY A 9 -5.678 -5.652 -0.425 1.00 32.30 H new ATOM 0 HA2 GLY A 9 -4.732 -6.757 1.278 1.00 33.24 H new ATOM 0 HA3 GLY A 9 -3.372 -7.211 0.270 1.00 33.24 H new ATOM 99 N CYS A 10 -3.637 -4.031 1.205 1.00 74.32 N ATOM 100 CA CYS A 10 -2.864 -2.959 1.837 1.00 4.24 C ATOM 101 C CYS A 10 -3.694 -2.383 2.967 1.00 12.15 C ATOM 102 O CYS A 10 -4.899 -2.217 2.795 1.00 21.20 O ATOM 103 CB CYS A 10 -2.647 -1.772 0.882 1.00 32.10 C ATOM 104 SG CYS A 10 -1.103 -1.501 -0.053 1.00 62.43 S ATOM 0 H CYS A 10 -4.522 -3.740 0.790 1.00 74.32 H new ATOM 0 HA CYS A 10 -1.911 -3.387 2.150 1.00 4.24 H new ATOM 0 HB2 CYS A 10 -3.448 -1.821 0.144 1.00 32.10 H new ATOM 0 HB3 CYS A 10 -2.811 -0.870 1.471 1.00 32.10 H new ATOM 109 N ALA A 11 -3.039 -1.997 4.062 1.00 24.10 N ATOM 110 CA ALA A 11 -3.714 -1.362 5.160 1.00 42.12 C ATOM 111 C ALA A 11 -4.127 -0.003 4.606 1.00 2.21 C ATOM 112 O ALA A 11 -3.487 0.526 3.682 1.00 52.11 O ATOM 113 CB ALA A 11 -2.740 -1.170 6.328 1.00 33.22 C ATOM 0 H ALA A 11 -2.036 -2.120 4.199 1.00 24.10 H new ATOM 0 HA ALA A 11 -4.558 -1.944 5.530 1.00 42.12 H new ATOM 0 HB1 ALA A 11 -3.257 -0.688 7.158 1.00 33.22 H new ATOM 0 HB2 ALA A 11 -2.363 -2.140 6.650 1.00 33.22 H new ATOM 0 HB3 ALA A 11 -1.907 -0.545 6.008 1.00 33.22 H new ATOM 119 N VAL A 12 -5.158 0.582 5.173 1.00 13.45 N ATOM 120 CA VAL A 12 -5.652 1.876 4.749 1.00 25.34 C ATOM 121 C VAL A 12 -6.039 2.726 5.965 1.00 14.25 C ATOM 122 O VAL A 12 -6.461 2.149 6.970 1.00 0.14 O ATOM 123 CB VAL A 12 -6.806 1.708 3.750 1.00 31.13 C ATOM 124 CG1 VAL A 12 -6.325 1.181 2.389 1.00 2.04 C ATOM 125 CG2 VAL A 12 -7.938 0.806 4.259 1.00 22.20 C ATOM 0 H VAL A 12 -5.682 0.172 5.946 1.00 13.45 H new ATOM 0 HA VAL A 12 -4.859 2.412 4.228 1.00 25.34 H new ATOM 0 HB VAL A 12 -7.206 2.715 3.632 1.00 31.13 H new ATOM 0 HG11 VAL A 12 -7.177 1.079 1.717 1.00 2.04 H new ATOM 0 HG12 VAL A 12 -5.607 1.881 1.961 1.00 2.04 H new ATOM 0 HG13 VAL A 12 -5.850 0.209 2.522 1.00 2.04 H new ATOM 0 HG21 VAL A 12 -8.716 0.735 3.499 1.00 22.20 H new ATOM 0 HG22 VAL A 12 -7.544 -0.189 4.469 1.00 22.20 H new ATOM 0 HG23 VAL A 12 -8.359 1.230 5.171 1.00 22.20 H new ATOM 135 N PRO A 13 -5.918 4.066 5.897 1.00 35.54 N ATOM 136 CA PRO A 13 -5.424 4.842 4.764 1.00 34.20 C ATOM 137 C PRO A 13 -3.927 4.581 4.585 1.00 42.35 C ATOM 138 O PRO A 13 -3.176 4.501 5.558 1.00 20.11 O ATOM 139 CB PRO A 13 -5.710 6.303 5.114 1.00 5.53 C ATOM 140 CG PRO A 13 -5.693 6.321 6.641 1.00 63.33 C ATOM 141 CD PRO A 13 -6.273 4.952 6.990 1.00 51.41 C ATOM 0 HA PRO A 13 -5.904 4.574 3.823 1.00 34.20 H new ATOM 0 HB2 PRO A 13 -4.955 6.969 4.698 1.00 5.53 H new ATOM 0 HB3 PRO A 13 -6.673 6.628 4.721 1.00 5.53 H new ATOM 0 HG2 PRO A 13 -4.685 6.448 7.035 1.00 63.33 H new ATOM 0 HG3 PRO A 13 -6.297 7.133 7.045 1.00 63.33 H new ATOM 0 HD2 PRO A 13 -5.867 4.587 7.933 1.00 51.41 H new ATOM 0 HD3 PRO A 13 -7.355 5.008 7.109 1.00 51.41 H new ATOM 149 N CYS A 14 -3.499 4.366 3.339 1.00 52.24 N ATOM 150 CA CYS A 14 -2.093 4.103 3.064 1.00 41.44 C ATOM 151 C CYS A 14 -1.222 5.310 3.416 1.00 32.20 C ATOM 152 O CYS A 14 -1.728 6.434 3.384 1.00 22.43 O ATOM 153 CB CYS A 14 -1.876 3.721 1.594 1.00 42.34 C ATOM 154 SG CYS A 14 -2.341 2.036 1.163 1.00 20.22 S ATOM 0 H CYS A 14 -4.101 4.369 2.516 1.00 52.24 H new ATOM 0 HA CYS A 14 -1.797 3.263 3.692 1.00 41.44 H new ATOM 0 HB2 CYS A 14 -2.445 4.409 0.969 1.00 42.34 H new ATOM 0 HB3 CYS A 14 -0.823 3.864 1.350 1.00 42.34 H new ATOM 159 N PRO A 15 0.088 5.104 3.675 1.00 60.45 N ATOM 160 CA PRO A 15 0.989 6.201 3.989 1.00 3.11 C ATOM 161 C PRO A 15 1.037 7.129 2.773 1.00 60.24 C ATOM 162 O PRO A 15 0.768 8.320 2.893 1.00 33.32 O ATOM 163 CB PRO A 15 2.336 5.568 4.353 1.00 22.14 C ATOM 164 CG PRO A 15 2.287 4.182 3.712 1.00 54.41 C ATOM 165 CD PRO A 15 0.802 3.832 3.747 1.00 33.32 C ATOM 0 HA PRO A 15 0.672 6.814 4.833 1.00 3.11 H new ATOM 0 HB2 PRO A 15 3.169 6.156 3.967 1.00 22.14 H new ATOM 0 HB3 PRO A 15 2.466 5.502 5.433 1.00 22.14 H new ATOM 0 HG2 PRO A 15 2.673 4.196 2.693 1.00 54.41 H new ATOM 0 HG3 PRO A 15 2.884 3.460 4.269 1.00 54.41 H new ATOM 0 HD2 PRO A 15 0.533 3.186 2.911 1.00 33.32 H new ATOM 0 HD3 PRO A 15 0.549 3.294 4.660 1.00 33.32 H new ATOM 173 N GLY A 16 1.287 6.570 1.587 1.00 11.33 N ATOM 174 CA GLY A 16 1.344 7.283 0.323 1.00 74.35 C ATOM 175 C GLY A 16 2.379 6.653 -0.572 1.00 22.31 C ATOM 176 O GLY A 16 2.030 6.086 -1.611 1.00 61.43 O ATOM 0 H GLY A 16 1.461 5.570 1.484 1.00 11.33 H new ATOM 0 HA2 GLY A 16 0.368 7.260 -0.162 1.00 74.35 H new ATOM 0 HA3 GLY A 16 1.589 8.331 0.497 1.00 74.35 H new ATOM 180 N GLY A 17 3.628 6.663 -0.128 1.00 3.03 N ATOM 181 CA GLY A 17 4.743 6.094 -0.859 1.00 2.35 C ATOM 182 C GLY A 17 5.540 5.159 0.019 1.00 62.12 C ATOM 183 O GLY A 17 5.311 3.945 -0.044 1.00 33.14 O ATOM 0 H GLY A 17 3.896 7.075 0.766 1.00 3.03 H new ATOM 0 HA2 GLY A 17 4.374 5.555 -1.731 1.00 2.35 H new ATOM 0 HA3 GLY A 17 5.388 6.892 -1.227 1.00 2.35 H new ATOM 187 N THR A 18 6.447 5.723 0.815 1.00 3.01 N ATOM 188 CA THR A 18 7.297 4.979 1.726 1.00 33.30 C ATOM 189 C THR A 18 6.416 4.150 2.663 1.00 51.42 C ATOM 190 O THR A 18 5.316 4.566 3.037 1.00 61.34 O ATOM 191 CB THR A 18 8.242 5.941 2.473 1.00 44.03 C ATOM 192 OG1 THR A 18 7.564 7.106 2.935 1.00 5.41 O ATOM 193 CG2 THR A 18 9.415 6.342 1.567 1.00 24.31 C ATOM 0 H THR A 18 6.610 6.730 0.841 1.00 3.01 H new ATOM 0 HA THR A 18 7.936 4.286 1.179 1.00 33.30 H new ATOM 0 HB THR A 18 8.620 5.411 3.347 1.00 44.03 H new ATOM 0 HG1 THR A 18 8.197 7.689 3.404 1.00 5.41 H new ATOM 0 HG21 THR A 18 10.075 7.022 2.106 1.00 24.31 H new ATOM 0 HG22 THR A 18 9.971 5.451 1.276 1.00 24.31 H new ATOM 0 HG23 THR A 18 9.033 6.839 0.675 1.00 24.31 H new ATOM 201 N GLY A 19 6.869 2.945 3.004 1.00 64.53 N ATOM 202 CA GLY A 19 6.144 2.035 3.874 1.00 4.03 C ATOM 203 C GLY A 19 4.916 1.404 3.219 1.00 23.13 C ATOM 204 O GLY A 19 4.344 0.478 3.795 1.00 54.51 O ATOM 0 H GLY A 19 7.761 2.573 2.677 1.00 64.53 H new ATOM 0 HA2 GLY A 19 6.819 1.243 4.199 1.00 4.03 H new ATOM 0 HA3 GLY A 19 5.831 2.574 4.768 1.00 4.03 H new ATOM 208 N CYS A 20 4.465 1.865 2.042 1.00 51.03 N ATOM 209 CA CYS A 20 3.312 1.267 1.381 1.00 4.22 C ATOM 210 C CYS A 20 3.716 -0.170 1.008 1.00 2.45 C ATOM 211 O CYS A 20 4.822 -0.363 0.512 1.00 71.24 O ATOM 212 CB CYS A 20 2.929 2.040 0.114 1.00 24.33 C ATOM 213 SG CYS A 20 1.565 1.294 -0.842 1.00 23.15 S ATOM 0 H CYS A 20 4.884 2.646 1.537 1.00 51.03 H new ATOM 0 HA CYS A 20 2.447 1.288 2.044 1.00 4.22 H new ATOM 0 HB2 CYS A 20 2.647 3.055 0.394 1.00 24.33 H new ATOM 0 HB3 CYS A 20 3.806 2.118 -0.528 1.00 24.33 H new ATOM 218 N ARG A 21 2.805 -1.155 1.077 1.00 34.34 N ATOM 219 CA ARG A 21 3.073 -2.566 0.764 1.00 60.31 C ATOM 220 C ARG A 21 3.260 -2.802 -0.723 1.00 54.21 C ATOM 221 O ARG A 21 3.093 -3.918 -1.196 1.00 32.41 O ATOM 222 CB ARG A 21 1.944 -3.494 1.264 1.00 14.54 C ATOM 223 CG ARG A 21 1.412 -3.224 2.668 1.00 1.34 C ATOM 224 CD ARG A 21 2.458 -3.439 3.771 1.00 33.43 C ATOM 225 NE ARG A 21 2.644 -4.857 4.116 1.00 60.12 N ATOM 226 CZ ARG A 21 2.021 -5.563 5.074 1.00 52.34 C ATOM 227 NH1 ARG A 21 1.035 -5.041 5.800 1.00 0.24 N ATOM 228 NH2 ARG A 21 2.399 -6.812 5.313 1.00 52.24 N ATOM 0 H ARG A 21 1.839 -0.987 1.359 1.00 34.34 H new ATOM 0 HA ARG A 21 4.000 -2.805 1.285 1.00 60.31 H new ATOM 0 HB2 ARG A 21 1.111 -3.425 0.564 1.00 14.54 H new ATOM 0 HB3 ARG A 21 2.306 -4.521 1.228 1.00 14.54 H new ATOM 0 HG2 ARG A 21 1.048 -2.198 2.719 1.00 1.34 H new ATOM 0 HG3 ARG A 21 0.558 -3.875 2.856 1.00 1.34 H new ATOM 0 HD2 ARG A 21 3.411 -3.021 3.447 1.00 33.43 H new ATOM 0 HD3 ARG A 21 2.156 -2.890 4.663 1.00 33.43 H new ATOM 0 HE ARG A 21 3.330 -5.367 3.559 1.00 60.12 H new ATOM 0 HH11 ARG A 21 0.734 -4.080 5.635 1.00 0.24 H new ATOM 0 HH12 ARG A 21 0.580 -5.602 6.521 1.00 0.24 H new ATOM 0 HH21 ARG A 21 3.157 -7.228 4.771 1.00 52.24 H new ATOM 0 HH22 ARG A 21 1.932 -7.356 6.038 1.00 52.24 H new ATOM 242 N CYS A 22 3.392 -1.723 -1.484 1.00 35.25 N ATOM 243 CA CYS A 22 3.572 -1.759 -2.900 1.00 11.15 C ATOM 244 C CYS A 22 4.788 -0.914 -3.300 1.00 43.31 C ATOM 245 O CYS A 22 5.826 -1.458 -3.658 1.00 41.34 O ATOM 246 CB CYS A 22 2.260 -1.345 -3.564 1.00 2.02 C ATOM 247 SG CYS A 22 0.817 -2.379 -3.122 1.00 1.31 S ATOM 0 H CYS A 22 3.374 -0.776 -1.105 1.00 35.25 H new ATOM 0 HA CYS A 22 3.800 -2.765 -3.252 1.00 11.15 H new ATOM 0 HB2 CYS A 22 2.044 -0.311 -3.296 1.00 2.02 H new ATOM 0 HB3 CYS A 22 2.392 -1.373 -4.646 1.00 2.02 H new ATOM 252 N THR A 23 4.699 0.413 -3.171 1.00 40.15 N ATOM 253 CA THR A 23 5.738 1.386 -3.519 1.00 14.31 C ATOM 254 C THR A 23 6.928 1.445 -2.543 1.00 63.33 C ATOM 255 O THR A 23 7.383 2.530 -2.184 1.00 43.52 O ATOM 256 CB THR A 23 5.053 2.753 -3.693 1.00 40.45 C ATOM 257 OG1 THR A 23 4.234 3.059 -2.579 1.00 34.10 O ATOM 258 CG2 THR A 23 4.131 2.751 -4.899 1.00 40.21 C ATOM 0 H THR A 23 3.859 0.859 -2.803 1.00 40.15 H new ATOM 0 HA THR A 23 6.206 1.064 -4.449 1.00 14.31 H new ATOM 0 HB THR A 23 5.855 3.482 -3.807 1.00 40.45 H new ATOM 0 HG1 THR A 23 4.789 3.412 -1.852 1.00 34.10 H new ATOM 0 HG21 THR A 23 3.660 3.729 -4.999 1.00 40.21 H new ATOM 0 HG22 THR A 23 4.708 2.533 -5.798 1.00 40.21 H new ATOM 0 HG23 THR A 23 3.362 1.990 -4.768 1.00 40.21 H new ATOM 266 N SER A 24 7.396 0.302 -2.057 1.00 14.21 N ATOM 267 CA SER A 24 8.515 0.188 -1.147 1.00 24.34 C ATOM 268 C SER A 24 9.216 -1.106 -1.533 1.00 23.12 C ATOM 269 O SER A 24 8.553 -2.139 -1.683 1.00 15.30 O ATOM 270 CB SER A 24 8.011 0.186 0.302 1.00 21.31 C ATOM 271 OG SER A 24 9.076 0.230 1.235 1.00 71.43 O ATOM 0 H SER A 24 6.987 -0.601 -2.298 1.00 14.21 H new ATOM 0 HA SER A 24 9.210 1.025 -1.214 1.00 24.34 H new ATOM 0 HB2 SER A 24 7.356 1.043 0.459 1.00 21.31 H new ATOM 0 HB3 SER A 24 7.413 -0.708 0.476 1.00 21.31 H new ATOM 0 HG SER A 24 8.714 0.229 2.145 1.00 71.43 H new ATOM 277 N ALA A 25 10.516 -1.025 -1.808 1.00 51.25 N ATOM 278 CA ALA A 25 11.295 -2.188 -2.170 1.00 71.22 C ATOM 279 C ALA A 25 11.443 -3.066 -0.930 1.00 44.11 C ATOM 280 O ALA A 25 11.512 -2.586 0.206 1.00 2.11 O ATOM 281 CB ALA A 25 12.674 -1.772 -2.692 1.00 23.15 C ATOM 0 H ALA A 25 11.048 -0.155 -1.784 1.00 51.25 H new ATOM 0 HA ALA A 25 10.791 -2.739 -2.964 1.00 71.22 H new ATOM 0 HB1 ALA A 25 13.245 -2.661 -2.959 1.00 23.15 H new ATOM 0 HB2 ALA A 25 12.554 -1.140 -3.572 1.00 23.15 H new ATOM 0 HB3 ALA A 25 13.205 -1.219 -1.917 1.00 23.15 H new ATOM 287 N ARG A 26 11.471 -4.369 -1.158 1.00 53.41 N ATOM 288 CA ARG A 26 11.631 -5.410 -0.161 1.00 21.15 C ATOM 289 C ARG A 26 12.149 -6.559 -0.988 1.00 1.31 C ATOM 290 O ARG A 26 13.291 -6.429 -1.481 1.00 53.33 O ATOM 291 CB ARG A 26 10.339 -5.707 0.633 1.00 60.53 C ATOM 292 CG ARG A 26 9.032 -5.778 -0.175 1.00 43.33 C ATOM 293 CD ARG A 26 7.819 -6.034 0.721 1.00 33.32 C ATOM 294 NE ARG A 26 7.817 -7.394 1.288 1.00 22.35 N ATOM 295 CZ ARG A 26 8.122 -7.771 2.539 1.00 52.41 C ATOM 296 NH1 ARG A 26 8.514 -6.897 3.461 1.00 43.02 N ATOM 297 NH2 ARG A 26 7.999 -9.048 2.873 1.00 51.32 N ATOM 0 H ARG A 26 11.377 -4.748 -2.100 1.00 53.41 H new ATOM 0 HA ARG A 26 12.308 -5.144 0.651 1.00 21.15 H new ATOM 0 HB2 ARG A 26 10.470 -6.656 1.153 1.00 60.53 H new ATOM 0 HB3 ARG A 26 10.225 -4.938 1.397 1.00 60.53 H new ATOM 0 HG2 ARG A 26 8.891 -4.844 -0.719 1.00 43.33 H new ATOM 0 HG3 ARG A 26 9.108 -6.571 -0.918 1.00 43.33 H new ATOM 0 HD2 ARG A 26 7.809 -5.305 1.532 1.00 33.32 H new ATOM 0 HD3 ARG A 26 6.906 -5.882 0.145 1.00 33.32 H new ATOM 0 HE ARG A 26 7.550 -8.143 0.649 1.00 22.35 H new ATOM 0 HH11 ARG A 26 8.590 -5.907 3.226 1.00 43.02 H new ATOM 0 HH12 ARG A 26 8.739 -7.216 4.403 1.00 43.02 H new ATOM 0 HH21 ARG A 26 7.677 -9.727 2.183 1.00 51.32 H new ATOM 0 HH22 ARG A 26 8.227 -9.352 3.820 1.00 51.32 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 -0.993 0.932 -0.660 1.00 1.42 CD HETATM 313 CD CD A 120 -1.520 -1.370 -2.675 1.00 51.24 CD