USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 166 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 NoAdj-H: A 1 ALA H1 : A 1 ALA N : A 31 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 31 GLY C :(NH2R) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 143:sc= -0.617 (180deg=-2.48!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.042 USER MOD Single : A 22 THR OG1 : rot -23:sc= 0.0194 USER MOD Single : A 23 SER OG : rot -43:sc= 0.198 USER MOD Single : A 26 SER OG : rot 7:sc= 0.495 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.672 -5.722 -8.558 1.00 61.22 N ATOM 2 CA ALA A 1 1.071 -4.493 -9.029 1.00 11.31 C ATOM 3 C ALA A 1 0.120 -3.954 -7.980 1.00 33.43 C ATOM 4 O ALA A 1 0.331 -2.868 -7.426 1.00 52.15 O ATOM 5 CB ALA A 1 0.329 -4.713 -10.345 1.00 15.21 C ATOM 0 H3 ALA A 1 2.324 -6.089 -9.281 1.00 61.22 H new ATOM 0 HA ALA A 1 1.865 -3.768 -9.206 1.00 11.31 H new ATOM 0 HB1 ALA A 1 -0.113 -3.773 -10.675 1.00 15.21 H new ATOM 0 HB2 ALA A 1 1.028 -5.071 -11.101 1.00 15.21 H new ATOM 0 HB3 ALA A 1 -0.459 -5.452 -10.199 1.00 15.21 H new ATOM 10 N GLY A 2 -0.897 -4.734 -7.672 1.00 60.12 N ATOM 11 CA GLY A 2 -1.895 -4.311 -6.731 1.00 43.14 C ATOM 12 C GLY A 2 -1.567 -4.745 -5.333 1.00 24.01 C ATOM 13 O GLY A 2 -1.020 -5.832 -5.128 1.00 63.25 O ATOM 0 H GLY A 2 -1.047 -5.664 -8.064 1.00 60.12 H new ATOM 0 HA2 GLY A 2 -1.986 -3.225 -6.762 1.00 43.14 H new ATOM 0 HA3 GLY A 2 -2.863 -4.720 -7.020 1.00 43.14 H new ATOM 17 N CYS A 3 -1.866 -3.900 -4.388 1.00 63.43 N ATOM 18 CA CYS A 3 -1.634 -4.140 -2.999 1.00 4.53 C ATOM 19 C CYS A 3 -2.814 -3.611 -2.201 1.00 24.11 C ATOM 20 O CYS A 3 -3.645 -2.881 -2.740 1.00 71.12 O ATOM 21 CB CYS A 3 -0.394 -3.387 -2.583 1.00 54.00 C ATOM 22 SG CYS A 3 1.123 -3.951 -3.341 1.00 75.45 S ATOM 0 H CYS A 3 -2.294 -2.993 -4.574 1.00 63.43 H new ATOM 0 HA CYS A 3 -1.511 -5.208 -2.819 1.00 4.53 H new ATOM 0 HB2 CYS A 3 -0.531 -2.332 -2.821 1.00 54.00 H new ATOM 0 HB3 CYS A 3 -0.290 -3.459 -1.500 1.00 54.00 H new ATOM 27 N ASP A 4 -2.885 -3.972 -0.940 1.00 33.24 N ATOM 28 CA ASP A 4 -3.907 -3.470 -0.025 1.00 2.13 C ATOM 29 C ASP A 4 -3.277 -3.307 1.341 1.00 3.32 C ATOM 30 O ASP A 4 -2.029 -3.359 1.481 1.00 50.30 O ATOM 31 CB ASP A 4 -5.129 -4.424 0.095 1.00 12.33 C ATOM 32 CG ASP A 4 -5.945 -4.570 -1.168 1.00 51.11 C ATOM 33 OD1 ASP A 4 -6.861 -3.740 -1.407 1.00 50.12 O ATOM 34 OD2 ASP A 4 -5.716 -5.539 -1.936 1.00 65.41 O ATOM 0 H ASP A 4 -2.233 -4.628 -0.509 1.00 33.24 H new ATOM 0 HA ASP A 4 -4.275 -2.523 -0.419 1.00 2.13 H new ATOM 0 HB2 ASP A 4 -4.775 -5.409 0.398 1.00 12.33 H new ATOM 0 HB3 ASP A 4 -5.779 -4.061 0.891 1.00 12.33 H new ATOM 39 N ASP A 5 -4.114 -3.141 2.347 1.00 15.44 N ATOM 40 CA ASP A 5 -3.687 -2.952 3.733 1.00 3.24 C ATOM 41 C ASP A 5 -3.227 -4.277 4.317 1.00 55.32 C ATOM 42 O ASP A 5 -2.501 -4.319 5.313 1.00 74.33 O ATOM 43 CB ASP A 5 -4.845 -2.397 4.574 1.00 34.11 C ATOM 44 CG ASP A 5 -5.962 -3.404 4.769 1.00 45.32 C ATOM 45 OD1 ASP A 5 -6.601 -3.787 3.770 1.00 33.11 O ATOM 46 OD2 ASP A 5 -6.199 -3.847 5.913 1.00 2.44 O ATOM 0 H ASP A 5 -5.127 -3.132 2.229 1.00 15.44 H new ATOM 0 HA ASP A 5 -2.861 -2.241 3.750 1.00 3.24 H new ATOM 0 HB2 ASP A 5 -4.466 -2.088 5.548 1.00 34.11 H new ATOM 0 HB3 ASP A 5 -5.245 -1.506 4.091 1.00 34.11 H new ATOM 51 N LYS A 6 -3.613 -5.360 3.647 1.00 40.42 N ATOM 52 CA LYS A 6 -3.257 -6.718 4.048 1.00 33.32 C ATOM 53 C LYS A 6 -1.744 -6.923 3.931 1.00 1.30 C ATOM 54 O LYS A 6 -1.167 -7.802 4.565 1.00 20.12 O ATOM 55 CB LYS A 6 -4.005 -7.743 3.184 1.00 52.23 C ATOM 56 CG LYS A 6 -5.526 -7.650 3.246 1.00 14.51 C ATOM 57 CD LYS A 6 -6.121 -7.947 4.638 1.00 54.41 C ATOM 58 CE LYS A 6 -6.078 -9.440 5.048 1.00 53.51 C ATOM 59 NZ LYS A 6 -4.725 -9.959 5.375 1.00 45.11 N ATOM 0 H LYS A 6 -4.186 -5.319 2.804 1.00 40.42 H new ATOM 0 HA LYS A 6 -3.549 -6.864 5.088 1.00 33.32 H new ATOM 0 HB2 LYS A 6 -3.690 -7.621 2.148 1.00 52.23 H new ATOM 0 HB3 LYS A 6 -3.704 -8.744 3.492 1.00 52.23 H new ATOM 0 HG2 LYS A 6 -5.831 -6.649 2.939 1.00 14.51 H new ATOM 0 HG3 LYS A 6 -5.951 -8.348 2.525 1.00 14.51 H new ATOM 0 HD2 LYS A 6 -5.580 -7.363 5.383 1.00 54.41 H new ATOM 0 HD3 LYS A 6 -7.157 -7.607 4.657 1.00 54.41 H new ATOM 0 HE2 LYS A 6 -6.725 -9.583 5.913 1.00 53.51 H new ATOM 0 HE3 LYS A 6 -6.494 -10.037 4.236 1.00 53.51 H new ATOM 0 HZ1 LYS A 6 -4.793 -10.633 6.165 1.00 45.11 H new ATOM 0 HZ2 LYS A 6 -4.327 -10.440 4.543 1.00 45.11 H new ATOM 0 HZ3 LYS A 6 -4.106 -9.168 5.647 1.00 45.11 H new ATOM 73 N CYS A 7 -1.138 -6.122 3.087 1.00 21.22 N ATOM 74 CA CYS A 7 0.280 -6.067 2.918 1.00 44.21 C ATOM 75 C CYS A 7 0.932 -5.324 4.053 1.00 63.20 C ATOM 76 O CYS A 7 1.860 -5.793 4.682 1.00 2.53 O ATOM 77 CB CYS A 7 0.590 -5.246 1.696 1.00 2.11 C ATOM 78 SG CYS A 7 0.673 -6.072 0.139 1.00 41.21 S ATOM 0 H CYS A 7 -1.642 -5.473 2.483 1.00 21.22 H new ATOM 0 HA CYS A 7 0.642 -7.093 2.856 1.00 44.21 H new ATOM 0 HB2 CYS A 7 -0.166 -4.464 1.619 1.00 2.11 H new ATOM 0 HB3 CYS A 7 1.546 -4.750 1.862 1.00 2.11 H new ATOM 83 N GLY A 8 0.405 -4.161 4.313 1.00 65.01 N ATOM 84 CA GLY A 8 1.085 -3.215 5.136 1.00 54.13 C ATOM 85 C GLY A 8 1.626 -2.128 4.240 1.00 65.15 C ATOM 86 O GLY A 8 2.303 -1.215 4.675 1.00 65.12 O ATOM 0 H GLY A 8 -0.500 -3.848 3.962 1.00 65.01 H new ATOM 0 HA2 GLY A 8 0.405 -2.796 5.877 1.00 54.13 H new ATOM 0 HA3 GLY A 8 1.895 -3.697 5.683 1.00 54.13 H new ATOM 90 N CYS A 9 1.319 -2.247 2.936 1.00 11.34 N ATOM 91 CA CYS A 9 1.688 -1.250 1.989 1.00 65.21 C ATOM 92 C CYS A 9 0.730 -0.099 2.092 1.00 15.25 C ATOM 93 O CYS A 9 -0.306 -0.196 2.766 1.00 12.31 O ATOM 94 CB CYS A 9 1.637 -1.797 0.567 1.00 64.21 C ATOM 95 SG CYS A 9 3.124 -2.606 -0.038 1.00 22.21 S ATOM 0 H CYS A 9 0.813 -3.039 2.540 1.00 11.34 H new ATOM 0 HA CYS A 9 2.707 -0.930 2.207 1.00 65.21 H new ATOM 0 HB2 CYS A 9 0.813 -2.508 0.505 1.00 64.21 H new ATOM 0 HB3 CYS A 9 1.399 -0.974 -0.106 1.00 64.21 H new ATOM 100 N ALA A 10 1.066 0.957 1.420 1.00 14.12 N ATOM 101 CA ALA A 10 0.216 2.102 1.330 1.00 24.42 C ATOM 102 C ALA A 10 -1.004 1.722 0.511 1.00 62.21 C ATOM 103 O ALA A 10 -0.950 0.756 -0.279 1.00 43.54 O ATOM 104 CB ALA A 10 0.971 3.227 0.660 1.00 42.24 C ATOM 0 H ALA A 10 1.947 1.049 0.914 1.00 14.12 H new ATOM 0 HA ALA A 10 -0.097 2.433 2.320 1.00 24.42 H new ATOM 0 HB1 ALA A 10 0.328 4.104 0.588 1.00 42.24 H new ATOM 0 HB2 ALA A 10 1.855 3.472 1.248 1.00 42.24 H new ATOM 0 HB3 ALA A 10 1.275 2.917 -0.340 1.00 42.24 H new ATOM 110 N VAL A 11 -2.085 2.412 0.721 1.00 34.12 N ATOM 111 CA VAL A 11 -3.311 2.174 0.000 1.00 12.31 C ATOM 112 C VAL A 11 -3.910 3.530 -0.371 1.00 73.10 C ATOM 113 O VAL A 11 -4.363 4.260 0.517 1.00 53.14 O ATOM 114 CB VAL A 11 -4.362 1.392 0.848 1.00 70.22 C ATOM 115 CG1 VAL A 11 -5.548 1.003 -0.007 1.00 44.14 C ATOM 116 CG2 VAL A 11 -3.765 0.166 1.514 1.00 13.41 C ATOM 0 H VAL A 11 -2.147 3.166 1.405 1.00 34.12 H new ATOM 0 HA VAL A 11 -3.075 1.570 -0.877 1.00 12.31 H new ATOM 0 HB VAL A 11 -4.697 2.060 1.641 1.00 70.22 H new ATOM 0 HG11 VAL A 11 -6.271 0.458 0.600 1.00 44.14 H new ATOM 0 HG12 VAL A 11 -6.016 1.901 -0.410 1.00 44.14 H new ATOM 0 HG13 VAL A 11 -5.213 0.369 -0.828 1.00 44.14 H new ATOM 0 HG21 VAL A 11 -4.535 -0.345 2.093 1.00 13.41 H new ATOM 0 HG22 VAL A 11 -3.376 -0.509 0.752 1.00 13.41 H new ATOM 0 HG23 VAL A 11 -2.955 0.470 2.177 1.00 13.41 H new ATOM 126 N PRO A 12 -3.921 3.908 -1.660 1.00 42.30 N ATOM 127 CA PRO A 12 -3.396 3.092 -2.760 1.00 43.30 C ATOM 128 C PRO A 12 -1.866 3.077 -2.756 1.00 14.51 C ATOM 129 O PRO A 12 -1.225 4.089 -2.437 1.00 2.54 O ATOM 130 CB PRO A 12 -3.904 3.807 -4.024 1.00 15.00 C ATOM 131 CG PRO A 12 -4.864 4.845 -3.542 1.00 32.53 C ATOM 132 CD PRO A 12 -4.450 5.174 -2.144 1.00 11.23 C ATOM 0 HA PRO A 12 -3.717 2.053 -2.689 1.00 43.30 H new ATOM 0 HB2 PRO A 12 -3.080 4.261 -4.575 1.00 15.00 H new ATOM 0 HB3 PRO A 12 -4.392 3.106 -4.701 1.00 15.00 H new ATOM 0 HG2 PRO A 12 -4.832 5.731 -4.177 1.00 32.53 H new ATOM 0 HG3 PRO A 12 -5.888 4.471 -3.568 1.00 32.53 H new ATOM 0 HD2 PRO A 12 -3.698 5.963 -2.120 1.00 11.23 H new ATOM 0 HD3 PRO A 12 -5.292 5.517 -1.543 1.00 11.23 H new ATOM 140 N CYS A 13 -1.292 1.948 -3.074 1.00 40.43 N ATOM 141 CA CYS A 13 0.126 1.820 -3.064 1.00 10.33 C ATOM 142 C CYS A 13 0.701 2.456 -4.327 1.00 21.15 C ATOM 143 O CYS A 13 0.302 2.111 -5.439 1.00 54.34 O ATOM 144 CB CYS A 13 0.550 0.352 -2.887 1.00 24.25 C ATOM 145 SG CYS A 13 2.304 0.144 -2.661 1.00 61.51 S ATOM 0 H CYS A 13 -1.795 1.103 -3.344 1.00 40.43 H new ATOM 0 HA CYS A 13 0.536 2.354 -2.206 1.00 10.33 H new ATOM 0 HB2 CYS A 13 0.028 -0.068 -2.027 1.00 24.25 H new ATOM 0 HB3 CYS A 13 0.234 -0.218 -3.761 1.00 24.25 H new ATOM 150 N PRO A 14 1.646 3.397 -4.164 1.00 13.13 N ATOM 151 CA PRO A 14 2.180 4.182 -5.280 1.00 14.43 C ATOM 152 C PRO A 14 3.134 3.385 -6.179 1.00 73.11 C ATOM 153 O PRO A 14 3.436 3.791 -7.301 1.00 34.33 O ATOM 154 CB PRO A 14 2.898 5.337 -4.587 1.00 60.41 C ATOM 155 CG PRO A 14 3.283 4.808 -3.243 1.00 75.32 C ATOM 156 CD PRO A 14 2.264 3.771 -2.872 1.00 42.32 C ATOM 0 HA PRO A 14 1.393 4.505 -5.961 1.00 14.43 H new ATOM 0 HB2 PRO A 14 3.775 5.652 -5.153 1.00 60.41 H new ATOM 0 HB3 PRO A 14 2.248 6.207 -4.496 1.00 60.41 H new ATOM 0 HG2 PRO A 14 4.282 4.374 -3.271 1.00 75.32 H new ATOM 0 HG3 PRO A 14 3.304 5.609 -2.505 1.00 75.32 H new ATOM 0 HD2 PRO A 14 2.727 2.911 -2.388 1.00 42.32 H new ATOM 0 HD3 PRO A 14 1.525 4.169 -2.176 1.00 42.32 H new ATOM 164 N GLY A 15 3.609 2.270 -5.684 1.00 72.33 N ATOM 165 CA GLY A 15 4.457 1.411 -6.475 1.00 12.11 C ATOM 166 C GLY A 15 5.932 1.606 -6.209 1.00 33.32 C ATOM 167 O GLY A 15 6.687 0.646 -6.202 1.00 42.04 O ATOM 0 H GLY A 15 3.424 1.935 -4.738 1.00 72.33 H new ATOM 0 HA2 GLY A 15 4.195 0.372 -6.276 1.00 12.11 H new ATOM 0 HA3 GLY A 15 4.260 1.593 -7.532 1.00 12.11 H new ATOM 171 N GLY A 16 6.346 2.830 -5.977 1.00 43.13 N ATOM 172 CA GLY A 16 7.748 3.097 -5.744 1.00 33.30 C ATOM 173 C GLY A 16 8.146 2.959 -4.291 1.00 40.21 C ATOM 174 O GLY A 16 8.129 1.850 -3.734 1.00 75.45 O ATOM 0 H GLY A 16 5.740 3.650 -5.944 1.00 43.13 H new ATOM 0 HA2 GLY A 16 8.347 2.412 -6.345 1.00 33.30 H new ATOM 0 HA3 GLY A 16 7.981 4.106 -6.084 1.00 33.30 H new ATOM 178 N THR A 17 8.450 4.087 -3.669 1.00 22.42 N ATOM 179 CA THR A 17 8.910 4.172 -2.291 1.00 72.34 C ATOM 180 C THR A 17 7.901 3.526 -1.332 1.00 42.42 C ATOM 181 O THR A 17 8.281 2.798 -0.402 1.00 34.33 O ATOM 182 CB THR A 17 9.066 5.654 -1.910 1.00 4.44 C ATOM 183 OG1 THR A 17 9.691 6.358 -3.003 1.00 51.31 O ATOM 184 CG2 THR A 17 9.922 5.814 -0.658 1.00 42.43 C ATOM 0 H THR A 17 8.381 4.998 -4.123 1.00 22.42 H new ATOM 0 HA THR A 17 9.860 3.644 -2.210 1.00 72.34 H new ATOM 0 HB THR A 17 8.077 6.064 -1.706 1.00 4.44 H new ATOM 0 HG1 THR A 17 9.792 7.304 -2.768 1.00 51.31 H new ATOM 0 HG21 THR A 17 10.014 6.872 -0.413 1.00 42.43 H new ATOM 0 HG22 THR A 17 9.452 5.289 0.174 1.00 42.43 H new ATOM 0 HG23 THR A 17 10.912 5.395 -0.838 1.00 42.43 H new ATOM 192 N GLY A 18 6.621 3.752 -1.603 1.00 1.30 N ATOM 193 CA GLY A 18 5.568 3.240 -0.754 1.00 33.35 C ATOM 194 C GLY A 18 5.288 1.776 -0.979 1.00 74.04 C ATOM 195 O GLY A 18 4.385 1.178 -0.339 1.00 31.54 O ATOM 0 H GLY A 18 6.293 4.288 -2.407 1.00 1.30 H new ATOM 0 HA2 GLY A 18 5.843 3.395 0.289 1.00 33.35 H new ATOM 0 HA3 GLY A 18 4.656 3.810 -0.932 1.00 33.35 H new ATOM 199 N CYS A 19 6.017 1.149 -1.871 1.00 30.31 N ATOM 200 CA CYS A 19 5.788 -0.214 -2.071 1.00 73.13 C ATOM 201 C CYS A 19 6.636 -1.041 -1.151 1.00 54.41 C ATOM 202 O CYS A 19 7.795 -1.310 -1.419 1.00 25.52 O ATOM 203 CB CYS A 19 5.981 -0.700 -3.493 1.00 34.14 C ATOM 204 SG CYS A 19 5.379 -2.385 -3.662 1.00 62.05 S ATOM 0 H CYS A 19 6.749 1.569 -2.444 1.00 30.31 H new ATOM 0 HA CYS A 19 4.729 -0.342 -1.846 1.00 73.13 H new ATOM 0 HB2 CYS A 19 5.449 -0.045 -4.184 1.00 34.14 H new ATOM 0 HB3 CYS A 19 7.037 -0.655 -3.760 1.00 34.14 H new ATOM 209 N ARG A 20 6.053 -1.434 -0.065 1.00 13.32 N ATOM 210 CA ARG A 20 6.661 -2.371 0.843 1.00 3.23 C ATOM 211 C ARG A 20 6.517 -3.787 0.270 1.00 45.55 C ATOM 212 O ARG A 20 5.715 -4.571 0.712 1.00 70.34 O ATOM 213 CB ARG A 20 6.029 -2.256 2.230 1.00 61.31 C ATOM 214 CG ARG A 20 6.277 -0.913 2.906 1.00 55.32 C ATOM 215 CD ARG A 20 5.449 -0.761 4.169 1.00 51.13 C ATOM 216 NE ARG A 20 5.667 -1.861 5.116 1.00 63.52 N ATOM 217 CZ ARG A 20 5.238 -1.890 6.380 1.00 5.14 C ATOM 218 NH1 ARG A 20 4.586 -0.851 6.902 1.00 44.15 N ATOM 219 NH2 ARG A 20 5.475 -2.961 7.123 1.00 22.32 N ATOM 0 H ARG A 20 5.130 -1.113 0.226 1.00 13.32 H new ATOM 0 HA ARG A 20 7.722 -2.147 0.954 1.00 3.23 H new ATOM 0 HB2 ARG A 20 4.954 -2.417 2.144 1.00 61.31 H new ATOM 0 HB3 ARG A 20 6.421 -3.050 2.865 1.00 61.31 H new ATOM 0 HG2 ARG A 20 7.335 -0.818 3.150 1.00 55.32 H new ATOM 0 HG3 ARG A 20 6.036 -0.107 2.213 1.00 55.32 H new ATOM 0 HD2 ARG A 20 5.697 0.185 4.651 1.00 51.13 H new ATOM 0 HD3 ARG A 20 4.392 -0.717 3.905 1.00 51.13 H new ATOM 0 HE ARG A 20 6.190 -2.670 4.781 1.00 63.52 H new ATOM 0 HH11 ARG A 20 4.410 -0.022 6.334 1.00 44.15 H new ATOM 0 HH12 ARG A 20 4.263 -0.885 7.869 1.00 44.15 H new ATOM 0 HH21 ARG A 20 5.981 -3.754 6.728 1.00 22.32 H new ATOM 0 HH22 ARG A 20 5.151 -2.993 8.090 1.00 22.32 H new ATOM 233 N CYS A 21 7.136 -3.955 -0.861 1.00 32.53 N ATOM 234 CA CYS A 21 7.315 -5.214 -1.577 1.00 62.43 C ATOM 235 C CYS A 21 8.608 -5.100 -2.359 1.00 40.34 C ATOM 236 O CYS A 21 8.819 -5.776 -3.351 1.00 75.44 O ATOM 237 CB CYS A 21 6.153 -5.516 -2.538 1.00 34.21 C ATOM 238 SG CYS A 21 4.710 -6.374 -1.796 1.00 1.32 S ATOM 0 H CYS A 21 7.564 -3.171 -1.353 1.00 32.53 H new ATOM 0 HA CYS A 21 7.343 -6.033 -0.859 1.00 62.43 H new ATOM 0 HB2 CYS A 21 5.810 -4.576 -2.971 1.00 34.21 H new ATOM 0 HB3 CYS A 21 6.533 -6.125 -3.358 1.00 34.21 H new ATOM 243 N THR A 22 9.478 -4.249 -1.861 1.00 20.01 N ATOM 244 CA THR A 22 10.742 -3.964 -2.494 1.00 40.24 C ATOM 245 C THR A 22 11.821 -4.895 -1.893 1.00 33.42 C ATOM 246 O THR A 22 12.947 -5.000 -2.393 1.00 4.33 O ATOM 247 CB THR A 22 11.104 -2.445 -2.304 1.00 11.15 C ATOM 248 OG1 THR A 22 12.261 -2.063 -3.079 1.00 33.15 O ATOM 249 CG2 THR A 22 11.336 -2.112 -0.838 1.00 52.10 C ATOM 0 H THR A 22 9.324 -3.731 -0.996 1.00 20.01 H new ATOM 0 HA THR A 22 10.684 -4.152 -3.566 1.00 40.24 H new ATOM 0 HB THR A 22 10.248 -1.875 -2.666 1.00 11.15 H new ATOM 0 HG1 THR A 22 12.799 -2.858 -3.277 1.00 33.15 H new ATOM 0 HG21 THR A 22 11.584 -1.055 -0.740 1.00 52.10 H new ATOM 0 HG22 THR A 22 10.432 -2.327 -0.269 1.00 52.10 H new ATOM 0 HG23 THR A 22 12.159 -2.715 -0.454 1.00 52.10 H new ATOM 257 N SER A 23 11.444 -5.579 -0.829 1.00 12.54 N ATOM 258 CA SER A 23 12.285 -6.533 -0.160 1.00 30.22 C ATOM 259 C SER A 23 11.466 -7.823 0.013 1.00 13.00 C ATOM 260 O SER A 23 11.768 -8.682 0.847 1.00 32.43 O ATOM 261 CB SER A 23 12.722 -5.952 1.216 1.00 12.51 C ATOM 262 OG SER A 23 13.701 -6.764 1.867 1.00 11.33 O ATOM 0 H SER A 23 10.523 -5.479 -0.402 1.00 12.54 H new ATOM 0 HA SER A 23 13.187 -6.747 -0.733 1.00 30.22 H new ATOM 0 HB2 SER A 23 13.124 -4.949 1.072 1.00 12.51 H new ATOM 0 HB3 SER A 23 11.848 -5.856 1.860 1.00 12.51 H new ATOM 0 HG SER A 23 13.449 -7.708 1.788 1.00 11.33 H new ATOM 268 N ALA A 24 10.458 -7.978 -0.824 1.00 22.21 N ATOM 269 CA ALA A 24 9.564 -9.107 -0.731 1.00 34.34 C ATOM 270 C ALA A 24 9.256 -9.634 -2.110 1.00 2.42 C ATOM 271 O ALA A 24 9.313 -8.894 -3.094 1.00 2.33 O ATOM 272 CB ALA A 24 8.281 -8.714 -0.012 1.00 1.32 C ATOM 0 H ALA A 24 10.240 -7.329 -1.580 1.00 22.21 H new ATOM 0 HA ALA A 24 10.051 -9.894 -0.154 1.00 34.34 H new ATOM 0 HB1 ALA A 24 7.619 -9.578 0.049 1.00 1.32 H new ATOM 0 HB2 ALA A 24 8.519 -8.368 0.994 1.00 1.32 H new ATOM 0 HB3 ALA A 24 7.785 -7.915 -0.563 1.00 1.32 H new ATOM 278 N ARG A 25 8.920 -10.894 -2.187 1.00 51.22 N ATOM 279 CA ARG A 25 8.605 -11.534 -3.441 1.00 23.41 C ATOM 280 C ARG A 25 7.178 -11.227 -3.855 1.00 4.22 C ATOM 281 O ARG A 25 6.268 -12.042 -3.680 1.00 23.24 O ATOM 282 CB ARG A 25 8.841 -13.046 -3.377 1.00 14.40 C ATOM 283 CG ARG A 25 10.278 -13.445 -3.086 1.00 44.13 C ATOM 284 CD ARG A 25 11.213 -12.984 -4.189 1.00 40.34 C ATOM 285 NE ARG A 25 12.598 -13.384 -3.935 1.00 32.11 N ATOM 286 CZ ARG A 25 13.598 -13.299 -4.818 1.00 12.23 C ATOM 287 NH1 ARG A 25 13.372 -12.908 -6.070 1.00 54.11 N ATOM 288 NH2 ARG A 25 14.820 -13.630 -4.451 1.00 51.51 N ATOM 0 H ARG A 25 8.856 -11.511 -1.377 1.00 51.22 H new ATOM 0 HA ARG A 25 9.278 -11.130 -4.197 1.00 23.41 H new ATOM 0 HB2 ARG A 25 8.196 -13.470 -2.607 1.00 14.40 H new ATOM 0 HB3 ARG A 25 8.539 -13.489 -4.326 1.00 14.40 H new ATOM 0 HG2 ARG A 25 10.592 -13.013 -2.136 1.00 44.13 H new ATOM 0 HG3 ARG A 25 10.343 -14.528 -2.981 1.00 44.13 H new ATOM 0 HD2 ARG A 25 10.884 -13.400 -5.141 1.00 40.34 H new ATOM 0 HD3 ARG A 25 11.160 -11.899 -4.280 1.00 40.34 H new ATOM 0 HE ARG A 25 12.817 -13.757 -3.011 1.00 32.11 H new ATOM 0 HH11 ARG A 25 12.426 -12.668 -6.367 1.00 54.11 H new ATOM 0 HH12 ARG A 25 14.145 -12.848 -6.733 1.00 54.11 H new ATOM 0 HH21 ARG A 25 14.998 -13.949 -3.498 1.00 51.51 H new ATOM 0 HH22 ARG A 25 15.588 -13.568 -5.120 1.00 51.51 H new ATOM 302 N SER A 26 6.986 -10.004 -4.257 1.00 60.20 N ATOM 303 CA SER A 26 5.743 -9.487 -4.788 1.00 5.12 C ATOM 304 C SER A 26 6.089 -8.265 -5.622 1.00 14.32 C ATOM 305 O SER A 26 5.278 -7.357 -5.819 1.00 31.30 O ATOM 306 CB SER A 26 4.799 -9.087 -3.649 1.00 30.25 C ATOM 307 OG SER A 26 4.497 -10.192 -2.793 1.00 72.13 O ATOM 0 H SER A 26 7.724 -9.300 -4.225 1.00 60.20 H new ATOM 0 HA SER A 26 5.239 -10.245 -5.389 1.00 5.12 H new ATOM 0 HB2 SER A 26 5.255 -8.288 -3.064 1.00 30.25 H new ATOM 0 HB3 SER A 26 3.875 -8.688 -4.067 1.00 30.25 H new ATOM 0 HG SER A 26 5.047 -10.962 -3.047 1.00 72.13 H new ATOM 313 N GLY A 27 7.302 -8.265 -6.112 1.00 1.23 N ATOM 314 CA GLY A 27 7.801 -7.186 -6.882 1.00 50.04 C ATOM 315 C GLY A 27 8.921 -7.666 -7.740 1.00 32.10 C ATOM 316 O GLY A 27 9.664 -8.574 -7.340 1.00 41.03 O ATOM 0 H GLY A 27 7.967 -9.027 -5.979 1.00 1.23 H new ATOM 0 HA2 GLY A 27 7.007 -6.769 -7.501 1.00 50.04 H new ATOM 0 HA3 GLY A 27 8.147 -6.387 -6.227 1.00 50.04 H new ATOM 320 N GLY A 28 9.022 -7.132 -8.921 1.00 53.11 N ATOM 321 CA GLY A 28 10.076 -7.527 -9.814 1.00 70.50 C ATOM 322 C GLY A 28 9.637 -8.616 -10.763 1.00 34.30 C ATOM 323 O GLY A 28 9.604 -8.411 -11.978 1.00 4.22 O ATOM 0 H GLY A 28 8.389 -6.422 -9.290 1.00 53.11 H new ATOM 0 HA2 GLY A 28 10.410 -6.661 -10.386 1.00 70.50 H new ATOM 0 HA3 GLY A 28 10.931 -7.875 -9.234 1.00 70.50 H new ATOM 327 N ALA A 29 9.269 -9.762 -10.215 1.00 73.21 N ATOM 328 CA ALA A 29 8.852 -10.901 -11.028 1.00 20.33 C ATOM 329 C ALA A 29 7.345 -10.898 -11.237 1.00 12.30 C ATOM 330 O ALA A 29 6.822 -11.624 -12.080 1.00 21.21 O ATOM 331 CB ALA A 29 9.304 -12.205 -10.391 1.00 54.40 C ATOM 0 H ALA A 29 9.249 -9.932 -9.209 1.00 73.21 H new ATOM 0 HA ALA A 29 9.327 -10.813 -12.005 1.00 20.33 H new ATOM 0 HB1 ALA A 29 8.984 -13.043 -11.011 1.00 54.40 H new ATOM 0 HB2 ALA A 29 10.391 -12.211 -10.306 1.00 54.40 H new ATOM 0 HB3 ALA A 29 8.862 -12.298 -9.399 1.00 54.40 H new ATOM 337 N ALA A 30 6.668 -10.075 -10.461 1.00 4.02 N ATOM 338 CA ALA A 30 5.232 -9.891 -10.511 1.00 33.43 C ATOM 339 C ALA A 30 4.912 -8.755 -9.575 1.00 71.21 C ATOM 340 O ALA A 30 5.834 -8.115 -9.068 1.00 34.23 O ATOM 341 CB ALA A 30 4.496 -11.162 -10.068 1.00 73.13 C ATOM 0 H ALA A 30 7.119 -9.496 -9.753 1.00 4.02 H new ATOM 0 HA ALA A 30 4.910 -9.674 -11.529 1.00 33.43 H new ATOM 0 HB1 ALA A 30 3.420 -10.995 -10.116 1.00 73.13 H new ATOM 0 HB2 ALA A 30 4.764 -11.987 -10.728 1.00 73.13 H new ATOM 0 HB3 ALA A 30 4.780 -11.409 -9.045 1.00 73.13 H new ATOM 347 N GLY A 31 3.653 -8.478 -9.369 1.00 22.43 N ATOM 348 CA GLY A 31 3.272 -7.481 -8.408 1.00 13.14 C ATOM 349 C GLY A 31 2.781 -6.215 -9.049 1.00 60.22 C ATOM 350 O GLY A 31 3.393 -5.710 -10.007 1.00 53.41 O ATOM 0 H GLY A 31 2.876 -8.928 -9.853 1.00 22.43 H new ATOM 0 HA2 GLY A 31 2.491 -7.884 -7.763 1.00 13.14 H new ATOM 0 HA3 GLY A 31 4.126 -7.253 -7.770 1.00 13.14 H new TER 354 GLY A 31 HETATM 355 CD CD A 100 2.971 -2.344 -2.551 1.00 25.13 CD HETATM 356 CD CD A 101 2.493 -4.810 -1.316 1.00 74.24 CD