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 53:sc= 0.167 USER MOD Single : A 7 LYS NZ :NH3+ -175:sc= 1.25 (180deg=1.2) USER MOD Single : A 18 THR OG1 : rot 101:sc= 0.164 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.106 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.102 0.507 -9.945 1.00 33.24 N ATOM 2 CA GLY A 1 3.172 -0.611 -9.709 1.00 53.31 C ATOM 3 C GLY A 1 3.758 -1.588 -8.712 1.00 43.12 C ATOM 4 O GLY A 1 3.238 -1.727 -7.604 1.00 65.12 O ATOM 0 H1 GLY A 1 3.684 1.167 -10.631 1.00 33.24 H new ATOM 0 H2 GLY A 1 4.280 1.005 -9.050 1.00 33.24 H new ATOM 0 H3 GLY A 1 4.999 0.139 -10.321 1.00 33.24 H new ATOM 0 HA2 GLY A 1 2.222 -0.229 -9.337 1.00 53.31 H new ATOM 0 HA3 GLY A 1 2.963 -1.123 -10.649 1.00 53.31 H new ATOM 8 N SER A 2 4.838 -2.260 -9.099 1.00 45.11 N ATOM 9 CA SER A 2 5.642 -3.248 -8.378 1.00 2.03 C ATOM 10 C SER A 2 6.252 -2.768 -7.036 1.00 54.31 C ATOM 11 O SER A 2 7.264 -3.324 -6.597 1.00 33.13 O ATOM 12 CB SER A 2 6.735 -3.758 -9.351 1.00 35.23 C ATOM 13 OG SER A 2 6.945 -2.889 -10.461 1.00 42.32 O ATOM 0 H SER A 2 5.216 -2.109 -10.034 1.00 45.11 H new ATOM 0 HA SER A 2 4.971 -4.049 -8.067 1.00 2.03 H new ATOM 0 HB2 SER A 2 7.672 -3.875 -8.806 1.00 35.23 H new ATOM 0 HB3 SER A 2 6.454 -4.745 -9.718 1.00 35.23 H new ATOM 0 HG SER A 2 7.113 -1.979 -10.137 1.00 42.32 H new ATOM 19 N GLY A 3 5.717 -1.747 -6.368 1.00 60.10 N ATOM 20 CA GLY A 3 6.227 -1.244 -5.106 1.00 62.23 C ATOM 21 C GLY A 3 5.254 -0.256 -4.483 1.00 31.33 C ATOM 22 O GLY A 3 4.190 0.045 -5.034 1.00 14.05 O ATOM 0 H GLY A 3 4.898 -1.239 -6.702 1.00 60.10 H new ATOM 0 HA2 GLY A 3 6.397 -2.075 -4.421 1.00 62.23 H new ATOM 0 HA3 GLY A 3 7.191 -0.760 -5.265 1.00 62.23 H new ATOM 26 N CYS A 4 5.588 0.194 -3.278 1.00 24.53 N ATOM 27 CA CYS A 4 4.837 1.167 -2.516 1.00 1.22 C ATOM 28 C CYS A 4 5.784 2.283 -2.099 1.00 62.42 C ATOM 29 O CYS A 4 7.002 2.164 -2.235 1.00 12.21 O ATOM 30 CB CYS A 4 4.108 0.528 -1.340 1.00 20.20 C ATOM 31 SG CYS A 4 2.687 1.532 -0.829 1.00 70.01 S ATOM 0 H CYS A 4 6.425 -0.127 -2.792 1.00 24.53 H new ATOM 0 HA CYS A 4 4.047 1.594 -3.134 1.00 1.22 H new ATOM 0 HB2 CYS A 4 3.771 -0.471 -1.617 1.00 20.20 H new ATOM 0 HB3 CYS A 4 4.795 0.412 -0.502 1.00 20.20 H new ATOM 36 N ASP A 5 5.228 3.357 -1.548 1.00 43.52 N ATOM 37 CA ASP A 5 5.978 4.528 -1.136 1.00 72.12 C ATOM 38 C ASP A 5 5.307 5.084 0.097 1.00 60.25 C ATOM 39 O ASP A 5 4.137 4.788 0.360 1.00 61.33 O ATOM 40 CB ASP A 5 5.963 5.587 -2.247 1.00 43.30 C ATOM 41 CG ASP A 5 6.220 4.974 -3.629 1.00 34.04 C ATOM 42 OD1 ASP A 5 7.378 4.581 -3.894 1.00 63.34 O ATOM 43 OD2 ASP A 5 5.228 4.716 -4.357 1.00 31.51 O ATOM 0 H ASP A 5 4.226 3.435 -1.374 1.00 43.52 H new ATOM 0 HA ASP A 5 7.015 4.260 -0.932 1.00 72.12 H new ATOM 0 HB2 ASP A 5 4.999 6.096 -2.250 1.00 43.30 H new ATOM 0 HB3 ASP A 5 6.721 6.342 -2.039 1.00 43.30 H new ATOM 48 N ASP A 6 6.024 5.906 0.843 1.00 24.33 N ATOM 49 CA ASP A 6 5.535 6.509 2.081 1.00 11.11 C ATOM 50 C ASP A 6 4.326 7.413 1.825 1.00 4.41 C ATOM 51 O ASP A 6 3.393 7.455 2.632 1.00 45.22 O ATOM 52 CB ASP A 6 6.689 7.260 2.774 1.00 25.44 C ATOM 53 CG ASP A 6 6.281 8.654 3.252 1.00 71.23 C ATOM 54 OD1 ASP A 6 5.521 8.760 4.238 1.00 72.22 O ATOM 55 OD2 ASP A 6 6.691 9.639 2.603 1.00 73.52 O ATOM 0 H ASP A 6 6.977 6.181 0.606 1.00 24.33 H new ATOM 0 HA ASP A 6 5.187 5.722 2.750 1.00 11.11 H new ATOM 0 HB2 ASP A 6 7.038 6.676 3.625 1.00 25.44 H new ATOM 0 HB3 ASP A 6 7.527 7.348 2.083 1.00 25.44 H new ATOM 60 N LYS A 7 4.296 8.068 0.661 1.00 3.22 N ATOM 61 CA LYS A 7 3.232 8.999 0.274 1.00 13.42 C ATOM 62 C LYS A 7 1.857 8.353 0.224 1.00 74.44 C ATOM 63 O LYS A 7 0.836 9.034 0.340 1.00 62.40 O ATOM 64 CB LYS A 7 3.599 9.696 -1.049 1.00 11.23 C ATOM 65 CG LYS A 7 4.951 10.437 -1.002 1.00 21.43 C ATOM 66 CD LYS A 7 5.000 11.523 0.082 1.00 62.24 C ATOM 67 CE LYS A 7 6.404 12.112 0.207 1.00 75.20 C ATOM 68 NZ LYS A 7 6.806 12.260 1.619 1.00 32.11 N ATOM 0 H LYS A 7 5.021 7.965 -0.049 1.00 3.22 H new ATOM 0 HA LYS A 7 3.158 9.755 1.056 1.00 13.42 H new ATOM 0 HB2 LYS A 7 3.629 8.953 -1.846 1.00 11.23 H new ATOM 0 HB3 LYS A 7 2.813 10.407 -1.306 1.00 11.23 H new ATOM 0 HG2 LYS A 7 5.749 9.716 -0.823 1.00 21.43 H new ATOM 0 HG3 LYS A 7 5.144 10.892 -1.974 1.00 21.43 H new ATOM 0 HD2 LYS A 7 4.290 12.314 -0.159 1.00 62.24 H new ATOM 0 HD3 LYS A 7 4.693 11.100 1.039 1.00 62.24 H new ATOM 0 HE2 LYS A 7 7.117 11.469 -0.309 1.00 75.20 H new ATOM 0 HE3 LYS A 7 6.437 13.084 -0.285 1.00 75.20 H new ATOM 0 HZ1 LYS A 7 7.727 12.740 1.669 1.00 32.11 H new ATOM 0 HZ2 LYS A 7 6.094 12.824 2.125 1.00 32.11 H new ATOM 0 HZ3 LYS A 7 6.881 11.321 2.059 1.00 32.11 H new ATOM 82 N CYS A 8 1.821 7.031 0.074 1.00 20.12 N ATOM 83 CA CYS A 8 0.582 6.287 0.036 1.00 11.31 C ATOM 84 C CYS A 8 -0.054 6.193 1.439 1.00 62.20 C ATOM 85 O CYS A 8 -1.250 5.937 1.539 1.00 11.30 O ATOM 86 CB CYS A 8 0.849 4.936 -0.622 1.00 5.13 C ATOM 87 SG CYS A 8 -0.328 3.659 -0.172 1.00 32.23 S ATOM 0 H CYS A 8 2.655 6.453 -0.024 1.00 20.12 H new ATOM 0 HA CYS A 8 -0.162 6.805 -0.569 1.00 11.31 H new ATOM 0 HB2 CYS A 8 0.836 5.062 -1.705 1.00 5.13 H new ATOM 0 HB3 CYS A 8 1.851 4.604 -0.351 1.00 5.13 H new ATOM 92 N GLY A 9 0.700 6.320 2.536 1.00 24.42 N ATOM 93 CA GLY A 9 0.117 6.262 3.874 1.00 72.34 C ATOM 94 C GLY A 9 0.230 4.943 4.625 1.00 21.34 C ATOM 95 O GLY A 9 -0.692 4.573 5.349 1.00 53.44 O ATOM 0 H GLY A 9 1.710 6.463 2.521 1.00 24.42 H new ATOM 0 HA2 GLY A 9 0.585 7.037 4.480 1.00 72.34 H new ATOM 0 HA3 GLY A 9 -0.940 6.515 3.793 1.00 72.34 H new ATOM 99 N CYS A 10 1.290 4.177 4.390 1.00 12.32 N ATOM 100 CA CYS A 10 1.627 2.916 5.025 1.00 11.43 C ATOM 101 C CYS A 10 3.128 2.698 4.810 1.00 64.55 C ATOM 102 O CYS A 10 3.715 3.395 3.973 1.00 13.45 O ATOM 103 CB CYS A 10 0.808 1.782 4.413 1.00 63.01 C ATOM 104 SG CYS A 10 1.486 0.976 2.930 1.00 32.41 S ATOM 0 H CYS A 10 1.987 4.446 3.696 1.00 12.32 H new ATOM 0 HA CYS A 10 1.397 2.934 6.090 1.00 11.43 H new ATOM 0 HB2 CYS A 10 0.664 1.018 5.177 1.00 63.01 H new ATOM 0 HB3 CYS A 10 -0.178 2.173 4.164 1.00 63.01 H new ATOM 109 N ALA A 11 3.708 1.671 5.431 1.00 65.53 N ATOM 110 CA ALA A 11 5.121 1.348 5.279 1.00 5.12 C ATOM 111 C ALA A 11 5.470 1.123 3.799 1.00 5.22 C ATOM 112 O ALA A 11 4.617 0.711 2.994 1.00 73.21 O ATOM 113 CB ALA A 11 5.450 0.095 6.096 1.00 4.11 C ATOM 0 H ALA A 11 3.207 1.039 6.055 1.00 65.53 H new ATOM 0 HA ALA A 11 5.716 2.185 5.645 1.00 5.12 H new ATOM 0 HB1 ALA A 11 6.507 -0.146 5.982 1.00 4.11 H new ATOM 0 HB2 ALA A 11 5.231 0.279 7.148 1.00 4.11 H new ATOM 0 HB3 ALA A 11 4.847 -0.740 5.740 1.00 4.11 H new ATOM 119 N VAL A 12 6.728 1.402 3.463 1.00 74.13 N ATOM 120 CA VAL A 12 7.288 1.263 2.132 1.00 32.14 C ATOM 121 C VAL A 12 7.537 -0.215 1.808 1.00 22.10 C ATOM 122 O VAL A 12 6.912 -0.664 0.843 1.00 23.12 O ATOM 123 CB VAL A 12 8.535 2.153 1.955 1.00 4.03 C ATOM 124 CG1 VAL A 12 9.046 2.030 0.520 1.00 61.00 C ATOM 125 CG2 VAL A 12 8.214 3.625 2.233 1.00 54.20 C ATOM 0 H VAL A 12 7.407 1.744 4.142 1.00 74.13 H new ATOM 0 HA VAL A 12 6.565 1.623 1.400 1.00 32.14 H new ATOM 0 HB VAL A 12 9.291 1.818 2.665 1.00 4.03 H new ATOM 0 HG11 VAL A 12 9.928 2.658 0.393 1.00 61.00 H new ATOM 0 HG12 VAL A 12 9.308 0.992 0.315 1.00 61.00 H new ATOM 0 HG13 VAL A 12 8.268 2.352 -0.172 1.00 61.00 H new ATOM 0 HG21 VAL A 12 9.114 4.225 2.100 1.00 54.20 H new ATOM 0 HG22 VAL A 12 7.444 3.966 1.541 1.00 54.20 H new ATOM 0 HG23 VAL A 12 7.855 3.732 3.257 1.00 54.20 H new ATOM 135 N PRO A 13 8.387 -0.974 2.545 1.00 62.22 N ATOM 136 CA PRO A 13 8.645 -2.383 2.264 1.00 52.41 C ATOM 137 C PRO A 13 7.416 -3.193 2.678 1.00 64.25 C ATOM 138 O PRO A 13 7.340 -3.783 3.757 1.00 62.55 O ATOM 139 CB PRO A 13 9.906 -2.747 3.052 1.00 33.54 C ATOM 140 CG PRO A 13 9.795 -1.853 4.282 1.00 22.54 C ATOM 141 CD PRO A 13 9.188 -0.579 3.704 1.00 53.31 C ATOM 0 HA PRO A 13 8.814 -2.596 1.209 1.00 52.41 H new ATOM 0 HB2 PRO A 13 9.927 -3.804 3.319 1.00 33.54 H new ATOM 0 HB3 PRO A 13 10.813 -2.544 2.483 1.00 33.54 H new ATOM 0 HG2 PRO A 13 9.159 -2.294 5.050 1.00 22.54 H new ATOM 0 HG3 PRO A 13 10.767 -1.669 4.740 1.00 22.54 H new ATOM 0 HD2 PRO A 13 8.569 -0.075 4.447 1.00 53.31 H new ATOM 0 HD3 PRO A 13 9.970 0.122 3.412 1.00 53.31 H new ATOM 149 N CYS A 14 6.391 -3.136 1.841 1.00 72.35 N ATOM 150 CA CYS A 14 5.143 -3.832 2.034 1.00 20.35 C ATOM 151 C CYS A 14 5.409 -5.351 1.973 1.00 4.25 C ATOM 152 O CYS A 14 6.296 -5.777 1.234 1.00 43.12 O ATOM 153 CB CYS A 14 4.212 -3.337 0.928 1.00 1.34 C ATOM 154 SG CYS A 14 3.508 -1.688 1.175 1.00 44.33 S ATOM 0 H CYS A 14 6.413 -2.584 0.983 1.00 72.35 H new ATOM 0 HA CYS A 14 4.680 -3.640 3.002 1.00 20.35 H new ATOM 0 HB2 CYS A 14 4.762 -3.340 -0.013 1.00 1.34 H new ATOM 0 HB3 CYS A 14 3.394 -4.049 0.821 1.00 1.34 H new ATOM 159 N PRO A 15 4.613 -6.190 2.658 1.00 52.05 N ATOM 160 CA PRO A 15 4.820 -7.636 2.657 1.00 62.21 C ATOM 161 C PRO A 15 4.254 -8.360 1.428 1.00 62.15 C ATOM 162 O PRO A 15 4.475 -9.563 1.300 1.00 54.32 O ATOM 163 CB PRO A 15 4.124 -8.126 3.927 1.00 40.34 C ATOM 164 CG PRO A 15 2.929 -7.182 4.002 1.00 64.41 C ATOM 165 CD PRO A 15 3.533 -5.842 3.569 1.00 63.42 C ATOM 0 HA PRO A 15 5.887 -7.854 2.623 1.00 62.21 H new ATOM 0 HB2 PRO A 15 3.818 -9.169 3.851 1.00 40.34 H new ATOM 0 HB3 PRO A 15 4.766 -8.045 4.804 1.00 40.34 H new ATOM 0 HG2 PRO A 15 2.122 -7.496 3.339 1.00 64.41 H new ATOM 0 HG3 PRO A 15 2.514 -7.133 5.009 1.00 64.41 H new ATOM 0 HD2 PRO A 15 2.789 -5.215 3.077 1.00 63.42 H new ATOM 0 HD3 PRO A 15 3.906 -5.282 4.427 1.00 63.42 H new ATOM 173 N GLY A 16 3.492 -7.713 0.543 1.00 42.13 N ATOM 174 CA GLY A 16 2.969 -8.401 -0.621 1.00 75.04 C ATOM 175 C GLY A 16 2.182 -7.455 -1.490 1.00 53.02 C ATOM 176 O GLY A 16 2.727 -6.821 -2.398 1.00 32.14 O ATOM 0 H GLY A 16 3.231 -6.730 0.615 1.00 42.13 H new ATOM 0 HA2 GLY A 16 3.790 -8.832 -1.194 1.00 75.04 H new ATOM 0 HA3 GLY A 16 2.332 -9.228 -0.305 1.00 75.04 H new ATOM 180 N GLY A 17 0.896 -7.323 -1.194 1.00 72.33 N ATOM 181 CA GLY A 17 0.033 -6.455 -1.953 1.00 4.13 C ATOM 182 C GLY A 17 -1.342 -6.399 -1.319 1.00 13.42 C ATOM 183 O GLY A 17 -1.521 -5.781 -0.272 1.00 14.10 O ATOM 0 H GLY A 17 0.434 -7.813 -0.428 1.00 72.33 H new ATOM 0 HA2 GLY A 17 0.461 -5.454 -1.999 1.00 4.13 H new ATOM 0 HA3 GLY A 17 -0.046 -6.815 -2.979 1.00 4.13 H new ATOM 187 N THR A 18 -2.279 -7.107 -1.929 1.00 0.11 N ATOM 188 CA THR A 18 -3.694 -7.258 -1.627 1.00 54.33 C ATOM 189 C THR A 18 -4.067 -7.329 -0.147 1.00 43.12 C ATOM 190 O THR A 18 -5.030 -6.671 0.254 1.00 24.33 O ATOM 191 CB THR A 18 -4.196 -8.485 -2.408 1.00 72.12 C ATOM 192 OG1 THR A 18 -3.510 -8.535 -3.651 1.00 25.13 O ATOM 193 CG2 THR A 18 -5.704 -8.417 -2.648 1.00 65.42 C ATOM 0 H THR A 18 -2.034 -7.659 -2.751 1.00 0.11 H new ATOM 0 HA THR A 18 -4.192 -6.341 -1.941 1.00 54.33 H new ATOM 0 HB THR A 18 -3.998 -9.384 -1.824 1.00 72.12 H new ATOM 0 HG1 THR A 18 -2.790 -9.198 -3.601 1.00 25.13 H new ATOM 0 HG21 THR A 18 -6.024 -9.299 -3.202 1.00 65.42 H new ATOM 0 HG22 THR A 18 -6.224 -8.381 -1.690 1.00 65.42 H new ATOM 0 HG23 THR A 18 -5.941 -7.522 -3.223 1.00 65.42 H new ATOM 201 N GLY A 19 -3.331 -8.091 0.668 1.00 12.11 N ATOM 202 CA GLY A 19 -3.629 -8.216 2.093 1.00 65.14 C ATOM 203 C GLY A 19 -3.463 -6.880 2.810 1.00 3.32 C ATOM 204 O GLY A 19 -4.106 -6.624 3.825 1.00 33.13 O ATOM 0 H GLY A 19 -2.522 -8.631 0.361 1.00 12.11 H new ATOM 0 HA2 GLY A 19 -4.649 -8.578 2.224 1.00 65.14 H new ATOM 0 HA3 GLY A 19 -2.968 -8.957 2.542 1.00 65.14 H new ATOM 208 N CYS A 20 -2.554 -6.031 2.334 1.00 32.04 N ATOM 209 CA CYS A 20 -2.302 -4.720 2.897 1.00 63.44 C ATOM 210 C CYS A 20 -3.483 -3.787 2.570 1.00 1.05 C ATOM 211 O CYS A 20 -4.251 -4.049 1.647 1.00 32.21 O ATOM 212 CB CYS A 20 -1.010 -4.213 2.257 1.00 42.44 C ATOM 213 SG CYS A 20 -0.131 -2.999 3.243 1.00 4.32 S ATOM 0 H CYS A 20 -1.964 -6.246 1.530 1.00 32.04 H new ATOM 0 HA CYS A 20 -2.201 -4.755 3.982 1.00 63.44 H new ATOM 0 HB2 CYS A 20 -0.351 -5.062 2.073 1.00 42.44 H new ATOM 0 HB3 CYS A 20 -1.245 -3.776 1.287 1.00 42.44 H new ATOM 218 N ARG A 21 -3.618 -2.644 3.252 1.00 61.42 N ATOM 219 CA ARG A 21 -4.702 -1.687 3.002 1.00 32.32 C ATOM 220 C ARG A 21 -4.139 -0.607 2.088 1.00 14.34 C ATOM 221 O ARG A 21 -3.951 0.538 2.491 1.00 41.01 O ATOM 222 CB ARG A 21 -5.277 -1.142 4.328 1.00 4.34 C ATOM 223 CG ARG A 21 -6.106 -2.181 5.111 1.00 30.41 C ATOM 224 CD ARG A 21 -7.549 -2.351 4.602 1.00 54.34 C ATOM 225 NE ARG A 21 -8.418 -1.218 4.971 1.00 44.43 N ATOM 226 CZ ARG A 21 -9.687 -1.008 4.597 1.00 60.35 C ATOM 227 NH1 ARG A 21 -10.299 -1.819 3.736 1.00 41.15 N ATOM 228 NH2 ARG A 21 -10.335 0.035 5.104 1.00 74.12 N ATOM 0 H ARG A 21 -2.979 -2.356 3.993 1.00 61.42 H new ATOM 0 HA ARG A 21 -5.551 -2.160 2.508 1.00 32.32 H new ATOM 0 HB2 ARG A 21 -4.456 -0.796 4.956 1.00 4.34 H new ATOM 0 HB3 ARG A 21 -5.903 -0.275 4.115 1.00 4.34 H new ATOM 0 HG2 ARG A 21 -5.599 -3.145 5.062 1.00 30.41 H new ATOM 0 HG3 ARG A 21 -6.135 -1.889 6.161 1.00 30.41 H new ATOM 0 HD2 ARG A 21 -7.538 -2.457 3.517 1.00 54.34 H new ATOM 0 HD3 ARG A 21 -7.967 -3.272 5.008 1.00 54.34 H new ATOM 0 HE ARG A 21 -8.005 -0.513 5.581 1.00 44.43 H new ATOM 0 HH11 ARG A 21 -9.801 -2.620 3.347 1.00 41.15 H new ATOM 0 HH12 ARG A 21 -11.266 -1.640 3.466 1.00 41.15 H new ATOM 0 HH21 ARG A 21 -9.866 0.656 5.763 1.00 74.12 H new ATOM 0 HH22 ARG A 21 -11.302 0.215 4.834 1.00 74.12 H new ATOM 242 N CYS A 22 -3.637 -1.010 0.921 1.00 61.34 N ATOM 243 CA CYS A 22 -3.083 -0.082 -0.068 1.00 42.04 C ATOM 244 C CYS A 22 -4.180 0.291 -1.044 1.00 3.12 C ATOM 245 O CYS A 22 -4.368 1.474 -1.299 1.00 64.35 O ATOM 246 CB CYS A 22 -1.936 -0.691 -0.864 1.00 61.30 C ATOM 247 SG CYS A 22 -0.267 -0.650 -0.158 1.00 53.23 S ATOM 0 H CYS A 22 -3.602 -1.988 0.634 1.00 61.34 H new ATOM 0 HA CYS A 22 -2.699 0.783 0.473 1.00 42.04 H new ATOM 0 HB2 CYS A 22 -2.187 -1.734 -1.059 1.00 61.30 H new ATOM 0 HB3 CYS A 22 -1.899 -0.186 -1.829 1.00 61.30 H new ATOM 252 N THR A 23 -4.830 -0.710 -1.633 1.00 10.42 N ATOM 253 CA THR A 23 -5.919 -0.511 -2.565 1.00 54.01 C ATOM 254 C THR A 23 -7.121 -0.160 -1.690 1.00 0.32 C ATOM 255 O THR A 23 -7.753 -1.039 -1.107 1.00 30.35 O ATOM 256 CB THR A 23 -6.106 -1.763 -3.450 1.00 50.12 C ATOM 257 OG1 THR A 23 -5.559 -2.942 -2.871 1.00 51.01 O ATOM 258 CG2 THR A 23 -5.347 -1.575 -4.765 1.00 52.40 C ATOM 0 H THR A 23 -4.607 -1.692 -1.469 1.00 10.42 H new ATOM 0 HA THR A 23 -5.746 0.290 -3.283 1.00 54.01 H new ATOM 0 HB THR A 23 -7.182 -1.876 -3.579 1.00 50.12 H new ATOM 0 HG1 THR A 23 -5.708 -3.701 -3.473 1.00 51.01 H new ATOM 0 HG21 THR A 23 -5.478 -2.458 -5.390 1.00 52.40 H new ATOM 0 HG22 THR A 23 -5.734 -0.700 -5.287 1.00 52.40 H new ATOM 0 HG23 THR A 23 -4.287 -1.433 -4.556 1.00 52.40 H new ATOM 266 N SER A 24 -7.347 1.132 -1.500 1.00 42.40 N ATOM 267 CA SER A 24 -8.413 1.715 -0.719 1.00 53.44 C ATOM 268 C SER A 24 -8.670 3.086 -1.352 1.00 41.32 C ATOM 269 O SER A 24 -8.264 4.122 -0.819 1.00 23.13 O ATOM 270 CB SER A 24 -8.056 1.745 0.778 1.00 45.04 C ATOM 271 OG SER A 24 -6.680 1.968 1.065 1.00 5.40 O ATOM 0 H SER A 24 -6.747 1.843 -1.918 1.00 42.40 H new ATOM 0 HA SER A 24 -9.332 1.130 -0.740 1.00 53.44 H new ATOM 0 HB2 SER A 24 -8.643 2.526 1.260 1.00 45.04 H new ATOM 0 HB3 SER A 24 -8.356 0.798 1.226 1.00 45.04 H new ATOM 0 HG SER A 24 -6.545 1.973 2.036 1.00 5.40 H new ATOM 277 N ALA A 25 -9.252 3.065 -2.553 1.00 11.54 N ATOM 278 CA ALA A 25 -9.580 4.233 -3.351 1.00 44.50 C ATOM 279 C ALA A 25 -11.060 4.130 -3.676 1.00 70.43 C ATOM 280 O ALA A 25 -11.442 3.506 -4.672 1.00 65.50 O ATOM 281 CB ALA A 25 -8.709 4.257 -4.612 1.00 65.04 C ATOM 0 H ALA A 25 -9.516 2.192 -3.010 1.00 11.54 H new ATOM 0 HA ALA A 25 -9.384 5.165 -2.821 1.00 44.50 H new ATOM 0 HB1 ALA A 25 -8.957 5.135 -5.209 1.00 65.04 H new ATOM 0 HB2 ALA A 25 -7.658 4.297 -4.327 1.00 65.04 H new ATOM 0 HB3 ALA A 25 -8.892 3.356 -5.198 1.00 65.04 H new ATOM 287 N ARG A 26 -11.907 4.669 -2.805 1.00 14.41 N ATOM 288 CA ARG A 26 -13.349 4.621 -2.968 1.00 11.01 C ATOM 289 C ARG A 26 -13.964 5.714 -2.124 1.00 52.45 C ATOM 290 O ARG A 26 -13.283 6.255 -1.225 1.00 40.24 O ATOM 291 CB ARG A 26 -13.815 3.229 -2.507 1.00 31.44 C ATOM 292 CG ARG A 26 -14.916 2.590 -3.350 1.00 52.22 C ATOM 293 CD ARG A 26 -16.318 3.082 -2.996 1.00 21.04 C ATOM 294 NE ARG A 26 -17.319 2.120 -3.471 1.00 41.24 N ATOM 295 CZ ARG A 26 -17.663 0.977 -2.868 1.00 20.51 C ATOM 296 NH1 ARG A 26 -17.170 0.628 -1.681 1.00 64.40 N ATOM 297 NH2 ARG A 26 -18.509 0.158 -3.473 1.00 10.21 N ATOM 0 H ARG A 26 -11.606 5.155 -1.960 1.00 14.41 H new ATOM 0 HA ARG A 26 -13.651 4.780 -4.003 1.00 11.01 H new ATOM 0 HB2 ARG A 26 -12.954 2.561 -2.500 1.00 31.44 H new ATOM 0 HB3 ARG A 26 -14.168 3.306 -1.478 1.00 31.44 H new ATOM 0 HG2 ARG A 26 -14.722 2.796 -4.403 1.00 52.22 H new ATOM 0 HG3 ARG A 26 -14.877 1.508 -3.225 1.00 52.22 H new ATOM 0 HD2 ARG A 26 -16.407 3.210 -1.917 1.00 21.04 H new ATOM 0 HD3 ARG A 26 -16.495 4.058 -3.448 1.00 21.04 H new ATOM 0 HE ARG A 26 -17.798 2.344 -4.343 1.00 41.24 H new ATOM 0 HH11 ARG A 26 -16.508 1.240 -1.204 1.00 64.40 H new ATOM 0 HH12 ARG A 26 -17.454 -0.251 -1.249 1.00 64.40 H new ATOM 0 HH21 ARG A 26 -18.890 0.402 -4.387 1.00 10.21 H new ATOM 0 HH22 ARG A 26 -18.780 -0.717 -3.025 1.00 10.21 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 1.112 -1.273 1.877 1.00 2.15 CD HETATM 313 CD CD A 120 0.565 1.522 0.663 1.00 23.10 CD