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= 0.0794 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.198 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 -0.386 7.632 -11.151 1.00 52.23 N ATOM 2 CA GLY A 1 -1.317 6.993 -12.090 1.00 61.01 C ATOM 3 C GLY A 1 -2.575 6.586 -11.359 1.00 22.12 C ATOM 4 O GLY A 1 -3.491 7.394 -11.215 1.00 23.10 O ATOM 0 H1 GLY A 1 0.479 7.911 -11.656 1.00 52.23 H new ATOM 0 H2 GLY A 1 -0.833 8.475 -10.738 1.00 52.23 H new ATOM 0 H3 GLY A 1 -0.143 6.963 -10.393 1.00 52.23 H new ATOM 0 HA2 GLY A 1 -1.561 7.680 -12.900 1.00 61.01 H new ATOM 0 HA3 GLY A 1 -0.849 6.119 -12.544 1.00 61.01 H new ATOM 8 N SER A 2 -2.638 5.334 -10.926 1.00 52.43 N ATOM 9 CA SER A 2 -3.760 4.779 -10.191 1.00 13.11 C ATOM 10 C SER A 2 -3.735 5.285 -8.745 1.00 53.22 C ATOM 11 O SER A 2 -2.767 5.925 -8.324 1.00 13.25 O ATOM 12 CB SER A 2 -3.647 3.251 -10.249 1.00 23.10 C ATOM 13 OG SER A 2 -2.306 2.811 -10.032 1.00 33.44 O ATOM 0 H SER A 2 -1.888 4.660 -11.082 1.00 52.43 H new ATOM 0 HA SER A 2 -4.708 5.091 -10.630 1.00 13.11 H new ATOM 0 HB2 SER A 2 -4.301 2.809 -9.497 1.00 23.10 H new ATOM 0 HB3 SER A 2 -3.993 2.897 -11.220 1.00 23.10 H new ATOM 0 HG SER A 2 -2.272 1.833 -10.074 1.00 33.44 H new ATOM 19 N GLY A 3 -4.800 5.038 -7.986 1.00 25.35 N ATOM 20 CA GLY A 3 -4.910 5.425 -6.591 1.00 15.10 C ATOM 21 C GLY A 3 -4.523 4.207 -5.760 1.00 3.32 C ATOM 22 O GLY A 3 -3.590 3.483 -6.127 1.00 44.51 O ATOM 0 H GLY A 3 -5.626 4.552 -8.336 1.00 25.35 H new ATOM 0 HA2 GLY A 3 -4.253 6.267 -6.371 1.00 15.10 H new ATOM 0 HA3 GLY A 3 -5.926 5.744 -6.358 1.00 15.10 H new ATOM 26 N CYS A 4 -5.181 3.960 -4.625 1.00 11.12 N ATOM 27 CA CYS A 4 -4.869 2.810 -3.785 1.00 52.15 C ATOM 28 C CYS A 4 -6.041 2.499 -2.858 1.00 44.21 C ATOM 29 O CYS A 4 -6.607 3.409 -2.255 1.00 41.25 O ATOM 30 CB CYS A 4 -3.609 3.124 -2.976 1.00 71.11 C ATOM 31 SG CYS A 4 -2.220 1.957 -3.102 1.00 22.15 S ATOM 0 H CYS A 4 -5.936 4.546 -4.269 1.00 11.12 H new ATOM 0 HA CYS A 4 -4.693 1.932 -4.407 1.00 52.15 H new ATOM 0 HB2 CYS A 4 -3.251 4.108 -3.279 1.00 71.11 H new ATOM 0 HB3 CYS A 4 -3.893 3.198 -1.926 1.00 71.11 H new ATOM 36 N ASP A 5 -6.272 1.216 -2.576 1.00 23.21 N ATOM 37 CA ASP A 5 -7.369 0.751 -1.745 1.00 42.04 C ATOM 38 C ASP A 5 -6.865 -0.225 -0.689 1.00 72.54 C ATOM 39 O ASP A 5 -5.671 -0.522 -0.597 1.00 10.03 O ATOM 40 CB ASP A 5 -8.313 -0.028 -2.678 1.00 60.21 C ATOM 41 CG ASP A 5 -8.903 0.800 -3.815 1.00 3.55 C ATOM 42 OD1 ASP A 5 -9.907 1.503 -3.557 1.00 50.53 O ATOM 43 OD2 ASP A 5 -8.325 0.763 -4.929 1.00 2.11 O ATOM 0 H ASP A 5 -5.686 0.460 -2.929 1.00 23.21 H new ATOM 0 HA ASP A 5 -7.851 1.594 -1.250 1.00 42.04 H new ATOM 0 HB2 ASP A 5 -7.769 -0.871 -3.104 1.00 60.21 H new ATOM 0 HB3 ASP A 5 -9.129 -0.442 -2.086 1.00 60.21 H new ATOM 48 N ASP A 6 -7.783 -0.745 0.102 1.00 32.12 N ATOM 49 CA ASP A 6 -7.585 -1.749 1.143 1.00 63.00 C ATOM 50 C ASP A 6 -7.872 -3.131 0.536 1.00 44.31 C ATOM 51 O ASP A 6 -7.600 -4.150 1.166 1.00 62.54 O ATOM 52 CB ASP A 6 -8.489 -1.491 2.364 1.00 71.43 C ATOM 53 CG ASP A 6 -9.985 -1.317 2.071 1.00 32.23 C ATOM 54 OD1 ASP A 6 -10.401 -1.448 0.894 1.00 24.01 O ATOM 55 OD2 ASP A 6 -10.707 -0.859 2.984 1.00 1.34 O ATOM 0 H ASP A 6 -8.760 -0.460 0.033 1.00 32.12 H new ATOM 0 HA ASP A 6 -6.556 -1.699 1.500 1.00 63.00 H new ATOM 0 HB2 ASP A 6 -8.370 -2.321 3.061 1.00 71.43 H new ATOM 0 HB3 ASP A 6 -8.132 -0.595 2.872 1.00 71.43 H new ATOM 60 N LYS A 7 -8.390 -3.179 -0.701 1.00 44.44 N ATOM 61 CA LYS A 7 -8.719 -4.425 -1.409 1.00 54.34 C ATOM 62 C LYS A 7 -7.469 -4.932 -2.090 1.00 44.24 C ATOM 63 O LYS A 7 -7.222 -6.128 -2.152 1.00 63.33 O ATOM 64 CB LYS A 7 -9.912 -4.286 -2.379 1.00 24.04 C ATOM 65 CG LYS A 7 -9.661 -3.423 -3.625 1.00 63.23 C ATOM 66 CD LYS A 7 -10.919 -3.237 -4.484 1.00 22.35 C ATOM 67 CE LYS A 7 -11.369 -4.477 -5.270 1.00 40.02 C ATOM 68 NZ LYS A 7 -10.564 -4.741 -6.480 1.00 21.13 N ATOM 0 H LYS A 7 -8.595 -2.341 -1.245 1.00 44.44 H new ATOM 0 HA LYS A 7 -9.059 -5.160 -0.679 1.00 54.34 H new ATOM 0 HB2 LYS A 7 -10.210 -5.283 -2.704 1.00 24.04 H new ATOM 0 HB3 LYS A 7 -10.755 -3.864 -1.831 1.00 24.04 H new ATOM 0 HG2 LYS A 7 -9.290 -2.446 -3.316 1.00 63.23 H new ATOM 0 HG3 LYS A 7 -8.879 -3.884 -4.229 1.00 63.23 H new ATOM 0 HD2 LYS A 7 -11.737 -2.922 -3.836 1.00 22.35 H new ATOM 0 HD3 LYS A 7 -10.740 -2.426 -5.190 1.00 22.35 H new ATOM 0 HE2 LYS A 7 -11.321 -5.348 -4.616 1.00 40.02 H new ATOM 0 HE3 LYS A 7 -12.413 -4.353 -5.559 1.00 40.02 H new ATOM 0 HZ1 LYS A 7 -10.925 -5.591 -6.958 1.00 21.13 H new ATOM 0 HZ2 LYS A 7 -10.629 -3.927 -7.124 1.00 21.13 H new ATOM 0 HZ3 LYS A 7 -9.571 -4.891 -6.210 1.00 21.13 H new ATOM 82 N CYS A 8 -6.616 -3.995 -2.525 1.00 13.03 N ATOM 83 CA CYS A 8 -5.358 -4.318 -3.162 1.00 72.41 C ATOM 84 C CYS A 8 -4.380 -4.919 -2.133 1.00 73.44 C ATOM 85 O CYS A 8 -3.224 -5.137 -2.483 1.00 44.30 O ATOM 86 CB CYS A 8 -4.787 -3.084 -3.870 1.00 31.31 C ATOM 87 SG CYS A 8 -4.243 -1.730 -2.799 1.00 11.12 S ATOM 0 H CYS A 8 -6.791 -2.994 -2.439 1.00 13.03 H new ATOM 0 HA CYS A 8 -5.521 -5.076 -3.929 1.00 72.41 H new ATOM 0 HB2 CYS A 8 -3.941 -3.400 -4.480 1.00 31.31 H new ATOM 0 HB3 CYS A 8 -5.545 -2.698 -4.552 1.00 31.31 H new ATOM 92 N GLY A 9 -4.764 -5.040 -0.853 1.00 32.44 N ATOM 93 CA GLY A 9 -3.969 -5.607 0.227 1.00 41.34 C ATOM 94 C GLY A 9 -3.084 -4.616 0.976 1.00 13.34 C ATOM 95 O GLY A 9 -1.993 -4.985 1.416 1.00 51.42 O ATOM 0 H GLY A 9 -5.682 -4.728 -0.537 1.00 32.44 H new ATOM 0 HA2 GLY A 9 -4.642 -6.080 0.942 1.00 41.34 H new ATOM 0 HA3 GLY A 9 -3.337 -6.394 -0.184 1.00 41.34 H new ATOM 99 N CYS A 10 -3.454 -3.332 1.044 1.00 71.43 N ATOM 100 CA CYS A 10 -2.652 -2.345 1.772 1.00 72.35 C ATOM 101 C CYS A 10 -3.411 -1.930 3.021 1.00 64.53 C ATOM 102 O CYS A 10 -4.616 -1.717 2.928 1.00 71.13 O ATOM 103 CB CYS A 10 -2.531 -1.027 0.995 1.00 43.33 C ATOM 104 SG CYS A 10 -1.231 -0.683 -0.239 1.00 30.51 S ATOM 0 H CYS A 10 -4.296 -2.956 0.608 1.00 71.43 H new ATOM 0 HA CYS A 10 -1.681 -2.805 1.954 1.00 72.35 H new ATOM 0 HB2 CYS A 10 -3.482 -0.889 0.481 1.00 43.33 H new ATOM 0 HB3 CYS A 10 -2.456 -0.238 1.744 1.00 43.33 H new ATOM 109 N ALA A 11 -2.721 -1.769 4.152 1.00 62.12 N ATOM 110 CA ALA A 11 -3.368 -1.283 5.353 1.00 25.13 C ATOM 111 C ALA A 11 -3.679 0.181 5.006 1.00 32.25 C ATOM 112 O ALA A 11 -2.903 0.832 4.282 1.00 61.32 O ATOM 113 CB ALA A 11 -2.433 -1.399 6.562 1.00 31.13 C ATOM 0 H ALA A 11 -1.726 -1.968 4.253 1.00 62.12 H new ATOM 0 HA ALA A 11 -4.258 -1.847 5.631 1.00 25.13 H new ATOM 0 HB1 ALA A 11 -2.941 -1.028 7.452 1.00 31.13 H new ATOM 0 HB2 ALA A 11 -2.158 -2.443 6.710 1.00 31.13 H new ATOM 0 HB3 ALA A 11 -1.534 -0.809 6.385 1.00 31.13 H new ATOM 119 N VAL A 12 -4.811 0.674 5.487 1.00 2.40 N ATOM 120 CA VAL A 12 -5.279 2.034 5.247 1.00 54.54 C ATOM 121 C VAL A 12 -5.571 2.763 6.568 1.00 42.54 C ATOM 122 O VAL A 12 -5.895 2.087 7.548 1.00 53.50 O ATOM 123 CB VAL A 12 -6.506 2.023 4.304 1.00 31.02 C ATOM 124 CG1 VAL A 12 -6.121 1.516 2.907 1.00 24.33 C ATOM 125 CG2 VAL A 12 -7.694 1.208 4.835 1.00 42.42 C ATOM 0 H VAL A 12 -5.446 0.127 6.069 1.00 2.40 H new ATOM 0 HA VAL A 12 -4.486 2.592 4.750 1.00 54.54 H new ATOM 0 HB VAL A 12 -6.834 3.061 4.249 1.00 31.02 H new ATOM 0 HG11 VAL A 12 -7.001 1.518 2.264 1.00 24.33 H new ATOM 0 HG12 VAL A 12 -5.358 2.168 2.481 1.00 24.33 H new ATOM 0 HG13 VAL A 12 -5.730 0.502 2.983 1.00 24.33 H new ATOM 0 HG21 VAL A 12 -8.513 1.250 4.117 1.00 42.42 H new ATOM 0 HG22 VAL A 12 -7.389 0.171 4.978 1.00 42.42 H new ATOM 0 HG23 VAL A 12 -8.024 1.624 5.787 1.00 42.42 H new ATOM 135 N PRO A 13 -5.501 4.107 6.623 1.00 51.44 N ATOM 136 CA PRO A 13 -5.138 5.014 5.534 1.00 41.22 C ATOM 137 C PRO A 13 -3.671 4.824 5.156 1.00 2.10 C ATOM 138 O PRO A 13 -2.796 4.784 6.022 1.00 22.00 O ATOM 139 CB PRO A 13 -5.388 6.429 6.052 1.00 50.13 C ATOM 140 CG PRO A 13 -5.364 6.290 7.570 1.00 21.14 C ATOM 141 CD PRO A 13 -5.818 4.857 7.826 1.00 1.54 C ATOM 0 HA PRO A 13 -5.727 4.819 4.638 1.00 41.22 H new ATOM 0 HB2 PRO A 13 -4.620 7.120 5.705 1.00 50.13 H new ATOM 0 HB3 PRO A 13 -6.346 6.816 5.704 1.00 50.13 H new ATOM 0 HG2 PRO A 13 -4.366 6.468 7.970 1.00 21.14 H new ATOM 0 HG3 PRO A 13 -6.031 7.009 8.046 1.00 21.14 H new ATOM 0 HD2 PRO A 13 -5.307 4.436 8.692 1.00 1.54 H new ATOM 0 HD3 PRO A 13 -6.887 4.820 8.037 1.00 1.54 H new ATOM 149 N CYS A 14 -3.397 4.654 3.859 1.00 43.40 N ATOM 150 CA CYS A 14 -2.038 4.460 3.392 1.00 63.21 C ATOM 151 C CYS A 14 -1.205 5.671 3.796 1.00 63.30 C ATOM 152 O CYS A 14 -1.569 6.761 3.361 1.00 75.25 O ATOM 153 CB CYS A 14 -1.964 4.302 1.867 1.00 21.14 C ATOM 154 SG CYS A 14 -1.972 2.602 1.314 1.00 60.54 S ATOM 0 H CYS A 14 -4.102 4.648 3.122 1.00 43.40 H new ATOM 0 HA CYS A 14 -1.658 3.544 3.843 1.00 63.21 H new ATOM 0 HB2 CYS A 14 -2.808 4.825 1.416 1.00 21.14 H new ATOM 0 HB3 CYS A 14 -1.058 4.787 1.505 1.00 21.14 H new ATOM 159 N PRO A 15 -0.106 5.516 4.561 1.00 12.14 N ATOM 160 CA PRO A 15 0.716 6.654 4.944 1.00 54.21 C ATOM 161 C PRO A 15 1.121 7.428 3.679 1.00 3.34 C ATOM 162 O PRO A 15 0.962 8.650 3.636 1.00 62.24 O ATOM 163 CB PRO A 15 1.870 6.092 5.780 1.00 2.12 C ATOM 164 CG PRO A 15 1.405 4.702 6.212 1.00 33.30 C ATOM 165 CD PRO A 15 0.412 4.281 5.133 1.00 55.14 C ATOM 0 HA PRO A 15 0.200 7.390 5.560 1.00 54.21 H new ATOM 0 HB2 PRO A 15 2.789 6.037 5.197 1.00 2.12 H new ATOM 0 HB3 PRO A 15 2.077 6.725 6.643 1.00 2.12 H new ATOM 0 HG2 PRO A 15 2.241 4.006 6.276 1.00 33.30 H new ATOM 0 HG3 PRO A 15 0.936 4.728 7.195 1.00 33.30 H new ATOM 0 HD2 PRO A 15 0.899 3.672 4.371 1.00 55.14 H new ATOM 0 HD3 PRO A 15 -0.392 3.679 5.556 1.00 55.14 H new ATOM 173 N GLY A 16 1.577 6.727 2.629 1.00 53.44 N ATOM 174 CA GLY A 16 1.941 7.377 1.378 1.00 3.04 C ATOM 175 C GLY A 16 2.837 6.579 0.463 1.00 3.45 C ATOM 176 O GLY A 16 2.443 6.316 -0.674 1.00 63.11 O ATOM 0 H GLY A 16 1.699 5.714 2.629 1.00 53.44 H new ATOM 0 HA2 GLY A 16 1.027 7.622 0.838 1.00 3.04 H new ATOM 0 HA3 GLY A 16 2.437 8.320 1.610 1.00 3.04 H new ATOM 180 N GLY A 17 3.993 6.140 0.935 1.00 15.13 N ATOM 181 CA GLY A 17 4.922 5.365 0.119 1.00 3.02 C ATOM 182 C GLY A 17 6.045 4.775 0.950 1.00 73.24 C ATOM 183 O GLY A 17 6.414 3.620 0.747 1.00 42.22 O ATOM 0 H GLY A 17 4.315 6.308 1.888 1.00 15.13 H new ATOM 0 HA2 GLY A 17 4.382 4.563 -0.384 1.00 3.02 H new ATOM 0 HA3 GLY A 17 5.342 6.003 -0.659 1.00 3.02 H new ATOM 187 N THR A 18 6.447 5.502 1.986 1.00 4.21 N ATOM 188 CA THR A 18 7.491 5.208 2.953 1.00 51.23 C ATOM 189 C THR A 18 7.384 3.823 3.626 1.00 52.20 C ATOM 190 O THR A 18 8.353 3.343 4.214 1.00 42.23 O ATOM 191 CB THR A 18 7.480 6.353 3.992 1.00 41.12 C ATOM 192 OG1 THR A 18 6.781 7.514 3.548 1.00 12.31 O ATOM 193 CG2 THR A 18 8.903 6.768 4.304 1.00 21.14 C ATOM 0 H THR A 18 6.005 6.399 2.187 1.00 4.21 H new ATOM 0 HA THR A 18 8.442 5.153 2.424 1.00 51.23 H new ATOM 0 HB THR A 18 6.965 5.961 4.869 1.00 41.12 H new ATOM 0 HG1 THR A 18 6.808 8.200 4.248 1.00 12.31 H new ATOM 0 HG21 THR A 18 8.894 7.575 5.036 1.00 21.14 H new ATOM 0 HG22 THR A 18 9.450 5.916 4.709 1.00 21.14 H new ATOM 0 HG23 THR A 18 9.390 7.111 3.391 1.00 21.14 H new ATOM 201 N GLY A 19 6.224 3.173 3.545 1.00 63.42 N ATOM 202 CA GLY A 19 5.930 1.860 4.096 1.00 23.13 C ATOM 203 C GLY A 19 4.732 1.231 3.380 1.00 62.41 C ATOM 204 O GLY A 19 3.998 0.436 3.974 1.00 0.34 O ATOM 0 H GLY A 19 5.420 3.576 3.064 1.00 63.42 H new ATOM 0 HA2 GLY A 19 6.802 1.214 3.994 1.00 23.13 H new ATOM 0 HA3 GLY A 19 5.719 1.946 5.162 1.00 23.13 H new ATOM 208 N CYS A 20 4.417 1.665 2.151 1.00 21.25 N ATOM 209 CA CYS A 20 3.292 1.126 1.383 1.00 32.34 C ATOM 210 C CYS A 20 3.672 -0.314 0.990 1.00 61.20 C ATOM 211 O CYS A 20 4.730 -0.517 0.398 1.00 50.32 O ATOM 212 CB CYS A 20 2.997 2.043 0.181 1.00 74.32 C ATOM 213 SG CYS A 20 1.695 1.471 -0.965 1.00 22.04 S ATOM 0 H CYS A 20 4.935 2.397 1.665 1.00 21.25 H new ATOM 0 HA CYS A 20 2.366 1.094 1.958 1.00 32.34 H new ATOM 0 HB2 CYS A 20 2.713 3.025 0.560 1.00 74.32 H new ATOM 0 HB3 CYS A 20 3.919 2.174 -0.385 1.00 74.32 H new ATOM 218 N ARG A 21 2.822 -1.324 1.253 1.00 61.14 N ATOM 219 CA ARG A 21 3.148 -2.720 0.938 1.00 62.10 C ATOM 220 C ARG A 21 3.466 -2.890 -0.533 1.00 12.21 C ATOM 221 O ARG A 21 4.460 -3.517 -0.879 1.00 1.25 O ATOM 222 CB ARG A 21 2.025 -3.694 1.353 1.00 62.34 C ATOM 223 CG ARG A 21 1.761 -3.740 2.868 1.00 0.24 C ATOM 224 CD ARG A 21 1.567 -5.161 3.414 1.00 23.10 C ATOM 225 NE ARG A 21 0.272 -5.747 3.036 1.00 44.15 N ATOM 226 CZ ARG A 21 -0.314 -6.786 3.644 1.00 62.22 C ATOM 227 NH1 ARG A 21 0.322 -7.503 4.563 1.00 33.13 N ATOM 228 NH2 ARG A 21 -1.565 -7.079 3.331 1.00 52.44 N ATOM 0 H ARG A 21 1.906 -1.195 1.683 1.00 61.14 H new ATOM 0 HA ARG A 21 4.034 -2.969 1.522 1.00 62.10 H new ATOM 0 HB2 ARG A 21 1.105 -3.409 0.843 1.00 62.34 H new ATOM 0 HB3 ARG A 21 2.282 -4.696 1.009 1.00 62.34 H new ATOM 0 HG2 ARG A 21 2.596 -3.270 3.388 1.00 0.24 H new ATOM 0 HG3 ARG A 21 0.873 -3.149 3.092 1.00 0.24 H new ATOM 0 HD2 ARG A 21 2.370 -5.799 3.046 1.00 23.10 H new ATOM 0 HD3 ARG A 21 1.648 -5.142 4.501 1.00 23.10 H new ATOM 0 HE ARG A 21 -0.220 -5.328 2.247 1.00 44.15 H new ATOM 0 HH11 ARG A 21 1.280 -7.267 4.821 1.00 33.13 H new ATOM 0 HH12 ARG A 21 -0.148 -8.290 5.011 1.00 33.13 H new ATOM 0 HH21 ARG A 21 -2.062 -6.518 2.640 1.00 52.44 H new ATOM 0 HH22 ARG A 21 -2.032 -7.866 3.781 1.00 52.44 H new ATOM 242 N CYS A 22 2.676 -2.227 -1.378 1.00 63.23 N ATOM 243 CA CYS A 22 2.815 -2.287 -2.817 1.00 63.22 C ATOM 244 C CYS A 22 4.161 -1.806 -3.380 1.00 34.14 C ATOM 245 O CYS A 22 4.356 -1.947 -4.587 1.00 34.11 O ATOM 246 CB CYS A 22 1.739 -1.438 -3.506 1.00 65.34 C ATOM 247 SG CYS A 22 -0.005 -1.933 -3.520 1.00 3.32 S ATOM 0 H CYS A 22 1.912 -1.626 -1.068 1.00 63.23 H new ATOM 0 HA CYS A 22 2.723 -3.353 -3.027 1.00 63.22 H new ATOM 0 HB2 CYS A 22 1.782 -0.447 -3.054 1.00 65.34 H new ATOM 0 HB3 CYS A 22 2.044 -1.327 -4.547 1.00 65.34 H new ATOM 252 N THR A 23 5.027 -1.170 -2.587 1.00 2.24 N ATOM 253 CA THR A 23 6.314 -0.668 -3.058 1.00 10.31 C ATOM 254 C THR A 23 7.472 -1.181 -2.183 1.00 72.31 C ATOM 255 O THR A 23 8.611 -0.753 -2.368 1.00 43.04 O ATOM 256 CB THR A 23 6.187 0.871 -3.181 1.00 21.52 C ATOM 257 OG1 THR A 23 7.017 1.417 -4.181 1.00 43.13 O ATOM 258 CG2 THR A 23 6.442 1.634 -1.879 1.00 33.44 C ATOM 0 H THR A 23 4.852 -0.990 -1.598 1.00 2.24 H new ATOM 0 HA THR A 23 6.571 -1.053 -4.045 1.00 10.31 H new ATOM 0 HB THR A 23 5.141 1.005 -3.457 1.00 21.52 H new ATOM 0 HG1 THR A 23 6.894 2.389 -4.214 1.00 43.13 H new ATOM 0 HG21 THR A 23 6.332 2.704 -2.057 1.00 33.44 H new ATOM 0 HG22 THR A 23 5.723 1.316 -1.124 1.00 33.44 H new ATOM 0 HG23 THR A 23 7.453 1.426 -1.528 1.00 33.44 H new ATOM 266 N SER A 24 7.194 -2.068 -1.222 1.00 14.20 N ATOM 267 CA SER A 24 8.157 -2.648 -0.301 1.00 61.21 C ATOM 268 C SER A 24 8.590 -4.012 -0.844 1.00 24.40 C ATOM 269 O SER A 24 8.224 -5.040 -0.274 1.00 53.32 O ATOM 270 CB SER A 24 7.465 -2.734 1.070 1.00 20.54 C ATOM 271 OG SER A 24 8.331 -3.140 2.113 1.00 52.42 O ATOM 0 H SER A 24 6.247 -2.412 -1.064 1.00 14.20 H new ATOM 0 HA SER A 24 9.062 -2.050 -0.195 1.00 61.21 H new ATOM 0 HB2 SER A 24 7.043 -1.760 1.317 1.00 20.54 H new ATOM 0 HB3 SER A 24 6.633 -3.435 1.005 1.00 20.54 H new ATOM 0 HG SER A 24 7.834 -3.174 2.957 1.00 52.42 H new ATOM 277 N ALA A 25 9.333 -4.049 -1.949 1.00 42.32 N ATOM 278 CA ALA A 25 9.812 -5.278 -2.566 1.00 51.23 C ATOM 279 C ALA A 25 11.079 -5.775 -1.856 1.00 2.11 C ATOM 280 O ALA A 25 12.145 -5.837 -2.470 1.00 4.14 O ATOM 281 CB ALA A 25 10.034 -5.036 -4.067 1.00 22.43 C ATOM 0 H ALA A 25 9.623 -3.208 -2.448 1.00 42.32 H new ATOM 0 HA ALA A 25 9.067 -6.066 -2.461 1.00 51.23 H new ATOM 0 HB1 ALA A 25 10.393 -5.953 -4.534 1.00 22.43 H new ATOM 0 HB2 ALA A 25 9.094 -4.737 -4.530 1.00 22.43 H new ATOM 0 HB3 ALA A 25 10.773 -4.246 -4.203 1.00 22.43 H new ATOM 287 N ARG A 26 11.014 -6.016 -0.546 1.00 64.13 N ATOM 288 CA ARG A 26 12.111 -6.513 0.275 1.00 10.50 C ATOM 289 C ARG A 26 11.508 -7.331 1.392 1.00 65.11 C ATOM 290 O ARG A 26 10.312 -7.143 1.712 1.00 12.41 O ATOM 291 CB ARG A 26 13.064 -5.420 0.802 1.00 3.31 C ATOM 292 CG ARG A 26 12.503 -4.389 1.804 1.00 64.43 C ATOM 293 CD ARG A 26 11.652 -3.276 1.181 1.00 31.21 C ATOM 294 NE ARG A 26 12.389 -2.524 0.150 1.00 63.43 N ATOM 295 CZ ARG A 26 12.489 -1.199 -0.006 1.00 12.13 C ATOM 296 NH1 ARG A 26 11.905 -0.339 0.821 1.00 65.13 N ATOM 297 NH2 ARG A 26 13.188 -0.706 -1.017 1.00 21.51 N ATOM 0 H ARG A 26 10.160 -5.863 -0.010 1.00 64.13 H new ATOM 0 HA ARG A 26 12.757 -7.127 -0.352 1.00 10.50 H new ATOM 0 HB2 ARG A 26 13.912 -5.916 1.274 1.00 3.31 H new ATOM 0 HB3 ARG A 26 13.452 -4.873 -0.057 1.00 3.31 H new ATOM 0 HG2 ARG A 26 11.900 -4.915 2.544 1.00 64.43 H new ATOM 0 HG3 ARG A 26 13.337 -3.933 2.338 1.00 64.43 H new ATOM 0 HD2 ARG A 26 10.755 -3.710 0.740 1.00 31.21 H new ATOM 0 HD3 ARG A 26 11.323 -2.591 1.963 1.00 31.21 H new ATOM 0 HE ARG A 26 12.890 -3.089 -0.536 1.00 63.43 H new ATOM 0 HH11 ARG A 26 11.356 -0.682 1.609 1.00 65.13 H new ATOM 0 HH12 ARG A 26 12.005 0.664 0.668 1.00 65.13 H new ATOM 0 HH21 ARG A 26 13.648 -1.336 -1.674 1.00 21.51 H new ATOM 0 HH22 ARG A 26 13.266 0.304 -1.139 1.00 21.51 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 -0.915 1.878 -0.944 1.00 44.35 CD HETATM 313 CD CD A 120 -1.973 -0.476 -2.657 1.00 43.35 CD