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 (180deg=-0.0292) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00321 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 4.078 1.720 -12.245 1.00 23.22 N ATOM 2 CA GLY A 1 5.136 0.706 -12.215 1.00 71.34 C ATOM 3 C GLY A 1 4.733 -0.390 -11.254 1.00 60.23 C ATOM 4 O GLY A 1 3.718 -1.052 -11.471 1.00 24.12 O ATOM 0 H1 GLY A 1 4.344 2.480 -12.903 1.00 23.22 H new ATOM 0 H2 GLY A 1 3.188 1.284 -12.561 1.00 23.22 H new ATOM 0 H3 GLY A 1 3.950 2.117 -11.292 1.00 23.22 H new ATOM 0 HA2 GLY A 1 5.293 0.295 -13.212 1.00 71.34 H new ATOM 0 HA3 GLY A 1 6.079 1.154 -11.903 1.00 71.34 H new ATOM 8 N SER A 2 5.510 -0.589 -10.201 1.00 30.32 N ATOM 9 CA SER A 2 5.291 -1.566 -9.151 1.00 51.31 C ATOM 10 C SER A 2 5.885 -0.982 -7.863 1.00 1.12 C ATOM 11 O SER A 2 6.502 0.091 -7.892 1.00 41.32 O ATOM 12 CB SER A 2 5.847 -2.936 -9.567 1.00 44.55 C ATOM 13 OG SER A 2 7.160 -2.859 -10.081 1.00 52.21 O ATOM 0 H SER A 2 6.357 -0.041 -10.050 1.00 30.32 H new ATOM 0 HA SER A 2 4.233 -1.757 -8.969 1.00 51.31 H new ATOM 0 HB2 SER A 2 5.837 -3.604 -8.706 1.00 44.55 H new ATOM 0 HB3 SER A 2 5.192 -3.376 -10.319 1.00 44.55 H new ATOM 0 HG SER A 2 7.467 -3.756 -10.329 1.00 52.21 H new ATOM 19 N GLY A 3 5.722 -1.676 -6.735 1.00 64.35 N ATOM 20 CA GLY A 3 6.219 -1.192 -5.456 1.00 60.32 C ATOM 21 C GLY A 3 5.116 -0.370 -4.788 1.00 45.53 C ATOM 22 O GLY A 3 3.948 -0.410 -5.207 1.00 22.41 O ATOM 0 H GLY A 3 5.247 -2.578 -6.687 1.00 64.35 H new ATOM 0 HA2 GLY A 3 6.506 -2.029 -4.820 1.00 60.32 H new ATOM 0 HA3 GLY A 3 7.111 -0.582 -5.602 1.00 60.32 H new ATOM 26 N CYS A 4 5.442 0.355 -3.720 1.00 4.52 N ATOM 27 CA CYS A 4 4.492 1.178 -2.987 1.00 52.11 C ATOM 28 C CYS A 4 5.196 2.337 -2.281 1.00 43.13 C ATOM 29 O CYS A 4 6.425 2.337 -2.214 1.00 72.31 O ATOM 30 CB CYS A 4 3.772 0.273 -1.997 1.00 21.13 C ATOM 31 SG CYS A 4 2.026 0.675 -1.843 1.00 13.14 S ATOM 0 H CYS A 4 6.387 0.385 -3.337 1.00 4.52 H new ATOM 0 HA CYS A 4 3.773 1.630 -3.670 1.00 52.11 H new ATOM 0 HB2 CYS A 4 3.876 -0.764 -2.315 1.00 21.13 H new ATOM 0 HB3 CYS A 4 4.249 0.356 -1.020 1.00 21.13 H new ATOM 36 N ASP A 5 4.448 3.267 -1.671 1.00 53.03 N ATOM 37 CA ASP A 5 5.030 4.422 -1.000 1.00 4.30 C ATOM 38 C ASP A 5 4.314 4.659 0.316 1.00 62.32 C ATOM 39 O ASP A 5 3.245 4.076 0.564 1.00 62.30 O ATOM 40 CB ASP A 5 4.844 5.682 -1.868 1.00 30.13 C ATOM 41 CG ASP A 5 5.255 5.479 -3.322 1.00 51.31 C ATOM 42 OD1 ASP A 5 6.464 5.301 -3.590 1.00 40.51 O ATOM 43 OD2 ASP A 5 4.349 5.408 -4.184 1.00 23.14 O ATOM 0 H ASP A 5 3.429 3.234 -1.633 1.00 53.03 H new ATOM 0 HA ASP A 5 6.090 4.229 -0.833 1.00 4.30 H new ATOM 0 HB2 ASP A 5 3.798 5.988 -1.833 1.00 30.13 H new ATOM 0 HB3 ASP A 5 5.429 6.497 -1.443 1.00 30.13 H new ATOM 48 N ASP A 6 4.906 5.502 1.157 1.00 53.44 N ATOM 49 CA ASP A 6 4.350 5.900 2.447 1.00 62.35 C ATOM 50 C ASP A 6 3.267 6.948 2.185 1.00 52.13 C ATOM 51 O ASP A 6 2.312 7.031 2.950 1.00 13.31 O ATOM 52 CB ASP A 6 5.416 6.492 3.374 1.00 34.10 C ATOM 53 CG ASP A 6 5.805 7.877 2.884 1.00 41.41 C ATOM 54 OD1 ASP A 6 6.504 7.925 1.847 1.00 41.14 O ATOM 55 OD2 ASP A 6 5.297 8.861 3.456 1.00 5.42 O ATOM 0 H ASP A 6 5.806 5.937 0.956 1.00 53.44 H new ATOM 0 HA ASP A 6 3.943 5.019 2.943 1.00 62.35 H new ATOM 0 HB2 ASP A 6 5.035 6.550 4.393 1.00 34.10 H new ATOM 0 HB3 ASP A 6 6.292 5.844 3.398 1.00 34.10 H new ATOM 60 N LYS A 7 3.354 7.667 1.052 1.00 25.04 N ATOM 61 CA LYS A 7 2.406 8.703 0.630 1.00 24.21 C ATOM 62 C LYS A 7 0.997 8.131 0.624 1.00 53.23 C ATOM 63 O LYS A 7 0.030 8.817 0.958 1.00 51.15 O ATOM 64 CB LYS A 7 2.771 9.218 -0.773 1.00 25.52 C ATOM 65 CG LYS A 7 4.164 9.867 -0.831 1.00 33.32 C ATOM 66 CD LYS A 7 4.643 10.070 -2.275 1.00 62.25 C ATOM 67 CE LYS A 7 3.883 11.143 -3.066 1.00 11.32 C ATOM 68 NZ LYS A 7 4.063 12.497 -2.502 1.00 50.34 N ATOM 0 H LYS A 7 4.114 7.535 0.385 1.00 25.04 H new ATOM 0 HA LYS A 7 2.454 9.537 1.330 1.00 24.21 H new ATOM 0 HB2 LYS A 7 2.733 8.389 -1.480 1.00 25.52 H new ATOM 0 HB3 LYS A 7 2.024 9.944 -1.093 1.00 25.52 H new ATOM 0 HG2 LYS A 7 4.138 10.829 -0.319 1.00 33.32 H new ATOM 0 HG3 LYS A 7 4.878 9.241 -0.296 1.00 33.32 H new ATOM 0 HD2 LYS A 7 5.700 10.334 -2.257 1.00 62.25 H new ATOM 0 HD3 LYS A 7 4.560 9.122 -2.806 1.00 62.25 H new ATOM 0 HE2 LYS A 7 4.224 11.136 -4.101 1.00 11.32 H new ATOM 0 HE3 LYS A 7 2.821 10.897 -3.078 1.00 11.32 H new ATOM 0 HZ1 LYS A 7 3.586 13.193 -3.110 1.00 50.34 H new ATOM 0 HZ2 LYS A 7 3.652 12.533 -1.547 1.00 50.34 H new ATOM 0 HZ3 LYS A 7 5.078 12.720 -2.451 1.00 50.34 H new ATOM 82 N CYS A 8 0.907 6.853 0.258 1.00 33.11 N ATOM 83 CA CYS A 8 -0.321 6.098 0.193 1.00 21.24 C ATOM 84 C CYS A 8 -0.995 6.018 1.574 1.00 64.34 C ATOM 85 O CYS A 8 -2.220 6.048 1.643 1.00 22.01 O ATOM 86 CB CYS A 8 -0.008 4.715 -0.364 1.00 44.54 C ATOM 87 SG CYS A 8 -0.809 3.315 0.426 1.00 25.30 S ATOM 0 H CYS A 8 1.724 6.304 -0.009 1.00 33.11 H new ATOM 0 HA CYS A 8 -1.029 6.598 -0.468 1.00 21.24 H new ATOM 0 HB2 CYS A 8 -0.277 4.707 -1.420 1.00 44.54 H new ATOM 0 HB3 CYS A 8 1.070 4.564 -0.308 1.00 44.54 H new ATOM 92 N GLY A 9 -0.204 5.812 2.640 1.00 63.33 N ATOM 93 CA GLY A 9 -0.700 5.703 4.010 1.00 60.30 C ATOM 94 C GLY A 9 -0.272 4.426 4.744 1.00 42.55 C ATOM 95 O GLY A 9 -0.905 4.061 5.731 1.00 45.32 O ATOM 0 H GLY A 9 0.809 5.716 2.567 1.00 63.33 H new ATOM 0 HA2 GLY A 9 -0.353 6.566 4.578 1.00 60.30 H new ATOM 0 HA3 GLY A 9 -1.789 5.749 3.993 1.00 60.30 H new ATOM 99 N CYS A 10 0.709 3.666 4.246 1.00 62.52 N ATOM 100 CA CYS A 10 1.213 2.449 4.862 1.00 35.14 C ATOM 101 C CYS A 10 2.714 2.333 4.626 1.00 11.13 C ATOM 102 O CYS A 10 3.195 2.920 3.654 1.00 14.43 O ATOM 103 CB CYS A 10 0.525 1.253 4.212 1.00 33.44 C ATOM 104 SG CYS A 10 1.060 0.850 2.521 1.00 73.10 S ATOM 0 H CYS A 10 1.185 3.895 3.374 1.00 62.52 H new ATOM 0 HA CYS A 10 1.013 2.474 5.933 1.00 35.14 H new ATOM 0 HB2 CYS A 10 0.688 0.378 4.842 1.00 33.44 H new ATOM 0 HB3 CYS A 10 -0.549 1.440 4.198 1.00 33.44 H new ATOM 109 N ALA A 11 3.393 1.460 5.380 1.00 33.32 N ATOM 110 CA ALA A 11 4.831 1.228 5.271 1.00 23.52 C ATOM 111 C ALA A 11 5.223 0.965 3.815 1.00 25.44 C ATOM 112 O ALA A 11 4.486 0.299 3.072 1.00 64.50 O ATOM 113 CB ALA A 11 5.258 0.071 6.178 1.00 44.00 C ATOM 0 H ALA A 11 2.946 0.886 6.095 1.00 33.32 H new ATOM 0 HA ALA A 11 5.355 2.124 5.602 1.00 23.52 H new ATOM 0 HB1 ALA A 11 6.332 -0.088 6.084 1.00 44.00 H new ATOM 0 HB2 ALA A 11 5.016 0.312 7.213 1.00 44.00 H new ATOM 0 HB3 ALA A 11 4.730 -0.836 5.884 1.00 44.00 H new ATOM 119 N VAL A 12 6.376 1.483 3.412 1.00 42.02 N ATOM 120 CA VAL A 12 6.907 1.372 2.061 1.00 34.53 C ATOM 121 C VAL A 12 7.077 -0.081 1.576 1.00 2.10 C ATOM 122 O VAL A 12 6.303 -0.454 0.690 1.00 62.34 O ATOM 123 CB VAL A 12 8.145 2.278 1.909 1.00 63.33 C ATOM 124 CG1 VAL A 12 8.760 2.123 0.518 1.00 22.20 C ATOM 125 CG2 VAL A 12 7.743 3.743 2.104 1.00 13.30 C ATOM 0 H VAL A 12 6.987 2.009 4.037 1.00 42.02 H new ATOM 0 HA VAL A 12 6.162 1.751 1.362 1.00 34.53 H new ATOM 0 HB VAL A 12 8.876 1.983 2.662 1.00 63.33 H new ATOM 0 HG11 VAL A 12 9.632 2.771 0.432 1.00 22.20 H new ATOM 0 HG12 VAL A 12 9.061 1.086 0.367 1.00 22.20 H new ATOM 0 HG13 VAL A 12 8.025 2.401 -0.238 1.00 22.20 H new ATOM 0 HG21 VAL A 12 8.622 4.379 1.996 1.00 13.30 H new ATOM 0 HG22 VAL A 12 7.000 4.019 1.355 1.00 13.30 H new ATOM 0 HG23 VAL A 12 7.320 3.875 3.100 1.00 13.30 H new ATOM 135 N PRO A 13 8.007 -0.905 2.107 1.00 5.55 N ATOM 136 CA PRO A 13 8.237 -2.283 1.672 1.00 31.02 C ATOM 137 C PRO A 13 7.102 -3.222 2.110 1.00 54.52 C ATOM 138 O PRO A 13 7.243 -4.059 3.005 1.00 31.44 O ATOM 139 CB PRO A 13 9.612 -2.648 2.248 1.00 54.25 C ATOM 140 CG PRO A 13 9.622 -1.889 3.570 1.00 52.21 C ATOM 141 CD PRO A 13 8.965 -0.575 3.156 1.00 24.10 C ATOM 0 HA PRO A 13 8.237 -2.388 0.587 1.00 31.02 H new ATOM 0 HB2 PRO A 13 9.719 -3.723 2.395 1.00 54.25 H new ATOM 0 HB3 PRO A 13 10.424 -2.334 1.592 1.00 54.25 H new ATOM 0 HG2 PRO A 13 9.058 -2.406 4.346 1.00 52.21 H new ATOM 0 HG3 PRO A 13 10.632 -1.742 3.954 1.00 52.21 H new ATOM 0 HD2 PRO A 13 8.466 -0.106 4.004 1.00 24.10 H new ATOM 0 HD3 PRO A 13 9.709 0.134 2.793 1.00 24.10 H new ATOM 149 N CYS A 14 5.956 -3.080 1.450 1.00 22.11 N ATOM 150 CA CYS A 14 4.723 -3.824 1.648 1.00 60.32 C ATOM 151 C CYS A 14 4.972 -5.352 1.724 1.00 4.45 C ATOM 152 O CYS A 14 5.697 -5.875 0.884 1.00 2.01 O ATOM 153 CB CYS A 14 3.836 -3.438 0.459 1.00 14.31 C ATOM 154 SG CYS A 14 3.045 -1.817 0.563 1.00 23.04 S ATOM 0 H CYS A 14 5.862 -2.388 0.707 1.00 22.11 H new ATOM 0 HA CYS A 14 4.249 -3.579 2.599 1.00 60.32 H new ATOM 0 HB2 CYS A 14 4.441 -3.469 -0.447 1.00 14.31 H new ATOM 0 HB3 CYS A 14 3.059 -4.194 0.349 1.00 14.31 H new ATOM 159 N PRO A 15 4.329 -6.104 2.642 1.00 52.31 N ATOM 160 CA PRO A 15 4.527 -7.556 2.791 1.00 45.41 C ATOM 161 C PRO A 15 3.949 -8.431 1.666 1.00 44.44 C ATOM 162 O PRO A 15 3.993 -9.661 1.745 1.00 13.30 O ATOM 163 CB PRO A 15 3.919 -7.911 4.153 1.00 71.21 C ATOM 164 CG PRO A 15 2.826 -6.863 4.329 1.00 73.32 C ATOM 165 CD PRO A 15 3.445 -5.620 3.693 1.00 70.22 C ATOM 0 HA PRO A 15 5.593 -7.774 2.726 1.00 45.41 H new ATOM 0 HB2 PRO A 15 3.513 -8.922 4.161 1.00 71.21 H new ATOM 0 HB3 PRO A 15 4.660 -7.858 4.951 1.00 71.21 H new ATOM 0 HG2 PRO A 15 1.902 -7.155 3.831 1.00 73.32 H new ATOM 0 HG3 PRO A 15 2.585 -6.702 5.380 1.00 73.32 H new ATOM 0 HD2 PRO A 15 2.675 -4.966 3.284 1.00 70.22 H new ATOM 0 HD3 PRO A 15 3.998 -5.039 4.431 1.00 70.22 H new ATOM 173 N GLY A 16 3.364 -7.826 0.638 1.00 53.25 N ATOM 174 CA GLY A 16 2.786 -8.507 -0.498 1.00 61.11 C ATOM 175 C GLY A 16 2.220 -7.420 -1.379 1.00 61.20 C ATOM 176 O GLY A 16 2.956 -6.788 -2.139 1.00 32.24 O ATOM 0 H GLY A 16 3.280 -6.811 0.578 1.00 53.25 H new ATOM 0 HA2 GLY A 16 3.538 -9.090 -1.029 1.00 61.11 H new ATOM 0 HA3 GLY A 16 2.007 -9.202 -0.184 1.00 61.11 H new ATOM 180 N GLY A 17 0.938 -7.112 -1.205 1.00 41.54 N ATOM 181 CA GLY A 17 0.310 -6.069 -1.992 1.00 70.04 C ATOM 182 C GLY A 17 -1.192 -5.958 -1.803 1.00 54.31 C ATOM 183 O GLY A 17 -1.687 -4.830 -1.758 1.00 22.34 O ATOM 0 H GLY A 17 0.323 -7.568 -0.531 1.00 41.54 H new ATOM 0 HA2 GLY A 17 0.767 -5.113 -1.737 1.00 70.04 H new ATOM 0 HA3 GLY A 17 0.519 -6.251 -3.046 1.00 70.04 H new ATOM 187 N THR A 18 -1.902 -7.055 -1.548 1.00 71.44 N ATOM 188 CA THR A 18 -3.356 -7.039 -1.408 1.00 23.42 C ATOM 189 C THR A 18 -3.885 -7.207 0.018 1.00 51.22 C ATOM 190 O THR A 18 -4.898 -6.589 0.351 1.00 5.30 O ATOM 191 CB THR A 18 -3.905 -8.097 -2.372 1.00 63.33 C ATOM 192 OG1 THR A 18 -3.289 -9.348 -2.105 1.00 74.15 O ATOM 193 CG2 THR A 18 -3.582 -7.687 -3.819 1.00 71.12 C ATOM 0 H THR A 18 -1.486 -7.979 -1.433 1.00 71.44 H new ATOM 0 HA THR A 18 -3.715 -6.042 -1.663 1.00 23.42 H new ATOM 0 HB THR A 18 -4.984 -8.178 -2.239 1.00 63.33 H new ATOM 0 HG1 THR A 18 -3.642 -10.024 -2.720 1.00 74.15 H new ATOM 0 HG21 THR A 18 -3.972 -8.438 -4.506 1.00 71.12 H new ATOM 0 HG22 THR A 18 -4.043 -6.723 -4.036 1.00 71.12 H new ATOM 0 HG23 THR A 18 -2.502 -7.608 -3.942 1.00 71.12 H new ATOM 201 N GLY A 19 -3.223 -7.984 0.882 1.00 1.13 N ATOM 202 CA GLY A 19 -3.672 -8.176 2.264 1.00 24.41 C ATOM 203 C GLY A 19 -3.545 -6.851 3.010 1.00 23.41 C ATOM 204 O GLY A 19 -4.362 -6.494 3.863 1.00 33.25 O ATOM 0 H GLY A 19 -2.370 -8.492 0.646 1.00 1.13 H new ATOM 0 HA2 GLY A 19 -4.706 -8.521 2.281 1.00 24.41 H new ATOM 0 HA3 GLY A 19 -3.072 -8.944 2.753 1.00 24.41 H new ATOM 208 N CYS A 20 -2.475 -6.113 2.694 1.00 31.52 N ATOM 209 CA CYS A 20 -2.193 -4.802 3.262 1.00 72.44 C ATOM 210 C CYS A 20 -3.304 -3.885 2.674 1.00 51.11 C ATOM 211 O CYS A 20 -3.607 -3.954 1.481 1.00 14.12 O ATOM 212 CB CYS A 20 -0.713 -4.527 2.993 1.00 72.35 C ATOM 213 SG CYS A 20 -0.139 -2.868 3.344 1.00 62.12 S ATOM 0 H CYS A 20 -1.771 -6.421 2.023 1.00 31.52 H new ATOM 0 HA CYS A 20 -2.262 -4.652 4.340 1.00 72.44 H new ATOM 0 HB2 CYS A 20 -0.122 -5.226 3.585 1.00 72.35 H new ATOM 0 HB3 CYS A 20 -0.509 -4.745 1.945 1.00 72.35 H new ATOM 218 N ARG A 21 -3.957 -3.073 3.510 1.00 52.10 N ATOM 219 CA ARG A 21 -5.109 -2.186 3.288 1.00 2.52 C ATOM 220 C ARG A 21 -4.787 -0.939 2.498 1.00 30.10 C ATOM 221 O ARG A 21 -5.045 0.180 2.916 1.00 21.33 O ATOM 222 CB ARG A 21 -5.760 -1.880 4.661 1.00 42.02 C ATOM 223 CG ARG A 21 -6.123 -3.163 5.439 1.00 23.44 C ATOM 224 CD ARG A 21 -6.609 -2.896 6.865 1.00 41.12 C ATOM 225 NE ARG A 21 -7.982 -2.384 6.928 1.00 34.43 N ATOM 226 CZ ARG A 21 -8.616 -2.072 8.063 1.00 1.44 C ATOM 227 NH1 ARG A 21 -8.007 -2.186 9.240 1.00 34.21 N ATOM 228 NH2 ARG A 21 -9.865 -1.642 8.033 1.00 31.20 N ATOM 0 H ARG A 21 -3.654 -3.013 4.482 1.00 52.10 H new ATOM 0 HA ARG A 21 -5.824 -2.706 2.651 1.00 2.52 H new ATOM 0 HB2 ARG A 21 -5.076 -1.277 5.258 1.00 42.02 H new ATOM 0 HB3 ARG A 21 -6.660 -1.284 4.509 1.00 42.02 H new ATOM 0 HG2 ARG A 21 -6.899 -3.701 4.894 1.00 23.44 H new ATOM 0 HG3 ARG A 21 -5.250 -3.814 5.477 1.00 23.44 H new ATOM 0 HD2 ARG A 21 -6.547 -3.820 7.441 1.00 41.12 H new ATOM 0 HD3 ARG A 21 -5.940 -2.179 7.340 1.00 41.12 H new ATOM 0 HE ARG A 21 -8.485 -2.258 6.050 1.00 34.43 H new ATOM 0 HH11 ARG A 21 -7.043 -2.515 9.285 1.00 34.21 H new ATOM 0 HH12 ARG A 21 -8.504 -1.944 10.097 1.00 34.21 H new ATOM 0 HH21 ARG A 21 -10.350 -1.547 7.141 1.00 31.20 H new ATOM 0 HH22 ARG A 21 -10.344 -1.405 8.902 1.00 31.20 H new ATOM 242 N CYS A 22 -4.212 -1.158 1.328 1.00 62.12 N ATOM 243 CA CYS A 22 -3.806 -0.079 0.450 1.00 63.24 C ATOM 244 C CYS A 22 -4.923 0.668 -0.262 1.00 53.02 C ATOM 245 O CYS A 22 -4.891 1.891 -0.312 1.00 50.11 O ATOM 246 CB CYS A 22 -2.858 -0.614 -0.610 1.00 63.22 C ATOM 247 SG CYS A 22 -1.120 -0.425 -0.208 1.00 13.41 S ATOM 0 H CYS A 22 -4.014 -2.089 0.962 1.00 62.12 H new ATOM 0 HA CYS A 22 -3.339 0.644 1.119 1.00 63.24 H new ATOM 0 HB2 CYS A 22 -3.069 -1.671 -0.770 1.00 63.22 H new ATOM 0 HB3 CYS A 22 -3.059 -0.103 -1.552 1.00 63.22 H new ATOM 252 N THR A 23 -5.862 -0.044 -0.874 1.00 15.21 N ATOM 253 CA THR A 23 -6.950 0.585 -1.608 1.00 55.32 C ATOM 254 C THR A 23 -8.257 -0.017 -1.104 1.00 24.12 C ATOM 255 O THR A 23 -9.013 -0.666 -1.829 1.00 44.53 O ATOM 256 CB THR A 23 -6.618 0.530 -3.119 1.00 10.15 C ATOM 257 OG1 THR A 23 -7.529 1.269 -3.904 1.00 22.21 O ATOM 258 CG2 THR A 23 -6.485 -0.888 -3.698 1.00 3.54 C ATOM 0 H THR A 23 -5.890 -1.064 -0.875 1.00 15.21 H new ATOM 0 HA THR A 23 -7.080 1.653 -1.433 1.00 55.32 H new ATOM 0 HB THR A 23 -5.633 0.993 -3.174 1.00 10.15 H new ATOM 0 HG1 THR A 23 -7.275 1.204 -4.848 1.00 22.21 H new ATOM 0 HG21 THR A 23 -6.252 -0.827 -4.761 1.00 3.54 H new ATOM 0 HG22 THR A 23 -5.685 -1.419 -3.181 1.00 3.54 H new ATOM 0 HG23 THR A 23 -7.423 -1.426 -3.563 1.00 3.54 H new ATOM 266 N SER A 24 -8.431 0.099 0.217 1.00 40.21 N ATOM 267 CA SER A 24 -9.604 -0.387 0.908 1.00 62.32 C ATOM 268 C SER A 24 -10.706 0.590 0.492 1.00 64.53 C ATOM 269 O SER A 24 -11.476 0.237 -0.397 1.00 12.23 O ATOM 270 CB SER A 24 -9.270 -0.529 2.398 1.00 62.32 C ATOM 271 OG SER A 24 -9.781 -1.726 2.949 1.00 43.44 O ATOM 0 H SER A 24 -7.747 0.540 0.832 1.00 40.21 H new ATOM 0 HA SER A 24 -9.955 -1.388 0.656 1.00 62.32 H new ATOM 0 HB2 SER A 24 -8.188 -0.503 2.530 1.00 62.32 H new ATOM 0 HB3 SER A 24 -9.678 0.323 2.943 1.00 62.32 H new ATOM 0 HG SER A 24 -9.544 -1.776 3.899 1.00 43.44 H new ATOM 277 N ALA A 25 -10.788 1.786 1.081 1.00 54.44 N ATOM 278 CA ALA A 25 -11.771 2.777 0.658 1.00 23.15 C ATOM 279 C ALA A 25 -11.082 3.358 -0.577 1.00 32.14 C ATOM 280 O ALA A 25 -10.084 4.071 -0.434 1.00 73.42 O ATOM 281 CB ALA A 25 -12.017 3.819 1.750 1.00 71.54 C ATOM 0 H ALA A 25 -10.187 2.087 1.848 1.00 54.44 H new ATOM 0 HA ALA A 25 -12.767 2.382 0.455 1.00 23.15 H new ATOM 0 HB1 ALA A 25 -12.754 4.543 1.403 1.00 71.54 H new ATOM 0 HB2 ALA A 25 -12.388 3.325 2.648 1.00 71.54 H new ATOM 0 HB3 ALA A 25 -11.084 4.333 1.979 1.00 71.54 H new ATOM 287 N ARG A 26 -11.522 2.965 -1.773 1.00 34.11 N ATOM 288 CA ARG A 26 -10.915 3.411 -3.017 1.00 50.33 C ATOM 289 C ARG A 26 -10.898 4.920 -3.138 1.00 15.33 C ATOM 290 O ARG A 26 -11.981 5.553 -3.134 1.00 32.33 O ATOM 291 CB ARG A 26 -11.557 2.713 -4.221 1.00 3.44 C ATOM 292 CG ARG A 26 -11.114 3.264 -5.581 1.00 32.55 C ATOM 293 CD ARG A 26 -9.605 3.196 -5.822 1.00 33.12 C ATOM 294 NE ARG A 26 -9.246 4.007 -6.987 1.00 3.03 N ATOM 295 CZ ARG A 26 -8.922 5.305 -6.994 1.00 51.14 C ATOM 296 NH1 ARG A 26 -8.781 6.006 -5.876 1.00 21.34 N ATOM 297 NH2 ARG A 26 -8.726 5.902 -8.156 1.00 31.04 N ATOM 0 H ARG A 26 -12.309 2.329 -1.901 1.00 34.11 H new ATOM 0 HA ARG A 26 -9.867 3.113 -3.004 1.00 50.33 H new ATOM 0 HB2 ARG A 26 -11.320 1.650 -4.178 1.00 3.44 H new ATOM 0 HB3 ARG A 26 -12.641 2.801 -4.142 1.00 3.44 H new ATOM 0 HG2 ARG A 26 -11.622 2.708 -6.369 1.00 32.55 H new ATOM 0 HG3 ARG A 26 -11.438 4.302 -5.663 1.00 32.55 H new ATOM 0 HD2 ARG A 26 -9.071 3.554 -4.941 1.00 33.12 H new ATOM 0 HD3 ARG A 26 -9.300 2.162 -5.981 1.00 33.12 H new ATOM 0 HE ARG A 26 -9.243 3.532 -7.889 1.00 3.03 H new ATOM 0 HH11 ARG A 26 -8.921 5.556 -4.971 1.00 21.34 H new ATOM 0 HH12 ARG A 26 -8.533 6.994 -5.922 1.00 21.34 H new ATOM 0 HH21 ARG A 26 -8.823 5.374 -9.023 1.00 31.04 H new ATOM 0 HH22 ARG A 26 -8.478 6.891 -8.186 1.00 31.04 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 0.619 -1.379 1.391 1.00 64.45 CD HETATM 313 CD CD A 120 0.598 1.404 0.043 1.00 74.31 CD