USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=6 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 H2 : A 1 ALA N : A 31 GLY C :(NH2R) USER MOD Set 1.1: A 22 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 1 ALA N :NH3+ -145:sc= -0.0141 (180deg=-0.25) USER MOD Single : A 6 LYS NZ :NH3+ -178:sc= 1.26 (180deg=1.18) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0197 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.693 -8.111 -5.467 1.00 41.24 N ATOM 2 CA ALA A 1 1.777 -7.205 -6.603 1.00 60.24 C ATOM 3 C ALA A 1 0.577 -6.293 -6.563 1.00 2.33 C ATOM 4 O ALA A 1 0.694 -5.073 -6.700 1.00 42.23 O ATOM 5 CB ALA A 1 1.813 -7.993 -7.902 1.00 54.13 C ATOM 0 H1 ALA A 1 2.649 -8.309 -5.109 1.00 41.24 H new ATOM 0 H3 ALA A 1 1.244 -9.001 -5.765 1.00 41.24 H new ATOM 0 HA ALA A 1 2.692 -6.614 -6.550 1.00 60.24 H new ATOM 0 HB1 ALA A 1 1.876 -7.304 -8.744 1.00 54.13 H new ATOM 0 HB2 ALA A 1 2.683 -8.650 -7.905 1.00 54.13 H new ATOM 0 HB3 ALA A 1 0.906 -8.591 -7.990 1.00 54.13 H new ATOM 10 N GLY A 2 -0.579 -6.901 -6.364 1.00 64.33 N ATOM 11 CA GLY A 2 -1.762 -6.153 -6.067 1.00 2.24 C ATOM 12 C GLY A 2 -1.651 -5.746 -4.631 1.00 42.31 C ATOM 13 O GLY A 2 -1.406 -6.591 -3.756 1.00 45.43 O ATOM 0 H GLY A 2 -0.712 -7.911 -6.405 1.00 64.33 H new ATOM 0 HA2 GLY A 2 -1.842 -5.279 -6.714 1.00 2.24 H new ATOM 0 HA3 GLY A 2 -2.655 -6.756 -6.233 1.00 2.24 H new ATOM 17 N CYS A 3 -1.757 -4.506 -4.354 1.00 60.22 N ATOM 18 CA CYS A 3 -1.471 -4.065 -3.053 1.00 20.44 C ATOM 19 C CYS A 3 -2.650 -3.430 -2.371 1.00 20.12 C ATOM 20 O CYS A 3 -3.215 -2.461 -2.850 1.00 45.33 O ATOM 21 CB CYS A 3 -0.341 -3.110 -3.095 1.00 51.02 C ATOM 22 SG CYS A 3 1.122 -3.704 -3.957 1.00 44.23 S ATOM 0 H CYS A 3 -2.040 -3.780 -5.012 1.00 60.22 H new ATOM 0 HA CYS A 3 -1.208 -4.945 -2.467 1.00 20.44 H new ATOM 0 HB2 CYS A 3 -0.679 -2.191 -3.574 1.00 51.02 H new ATOM 0 HB3 CYS A 3 -0.063 -2.853 -2.073 1.00 51.02 H new ATOM 27 N ASP A 4 -2.965 -3.969 -1.238 1.00 73.04 N ATOM 28 CA ASP A 4 -4.027 -3.485 -0.380 1.00 2.12 C ATOM 29 C ASP A 4 -3.460 -3.529 1.018 1.00 0.34 C ATOM 30 O ASP A 4 -2.227 -3.735 1.163 1.00 71.42 O ATOM 31 CB ASP A 4 -5.262 -4.394 -0.450 1.00 22.02 C ATOM 32 CG ASP A 4 -5.835 -4.576 -1.827 1.00 33.43 C ATOM 33 OD1 ASP A 4 -6.553 -3.682 -2.309 1.00 4.34 O ATOM 34 OD2 ASP A 4 -5.595 -5.647 -2.452 1.00 3.12 O ATOM 0 H ASP A 4 -2.482 -4.785 -0.862 1.00 73.04 H new ATOM 0 HA ASP A 4 -4.345 -2.487 -0.681 1.00 2.12 H new ATOM 0 HB2 ASP A 4 -4.998 -5.373 -0.050 1.00 22.02 H new ATOM 0 HB3 ASP A 4 -6.036 -3.982 0.198 1.00 22.02 H new ATOM 39 N ASP A 5 -4.297 -3.409 2.051 1.00 31.25 N ATOM 40 CA ASP A 5 -3.787 -3.427 3.434 1.00 32.02 C ATOM 41 C ASP A 5 -3.324 -4.818 3.804 1.00 21.32 C ATOM 42 O ASP A 5 -2.464 -4.988 4.665 1.00 31.12 O ATOM 43 CB ASP A 5 -4.785 -2.864 4.501 1.00 52.32 C ATOM 44 CG ASP A 5 -5.969 -3.761 4.857 1.00 44.13 C ATOM 45 OD1 ASP A 5 -5.841 -4.619 5.756 1.00 21.14 O ATOM 46 OD2 ASP A 5 -7.062 -3.597 4.265 1.00 31.55 O ATOM 0 H ASP A 5 -5.308 -3.301 1.967 1.00 31.25 H new ATOM 0 HA ASP A 5 -2.940 -2.741 3.449 1.00 32.02 H new ATOM 0 HB2 ASP A 5 -4.228 -2.654 5.414 1.00 52.32 H new ATOM 0 HB3 ASP A 5 -5.173 -1.912 4.138 1.00 52.32 H new ATOM 51 N LYS A 6 -3.841 -5.824 3.096 1.00 23.41 N ATOM 52 CA LYS A 6 -3.414 -7.206 3.338 1.00 3.11 C ATOM 53 C LYS A 6 -2.044 -7.441 2.730 1.00 15.31 C ATOM 54 O LYS A 6 -1.403 -8.458 2.984 1.00 32.32 O ATOM 55 CB LYS A 6 -4.401 -8.254 2.778 1.00 22.30 C ATOM 56 CG LYS A 6 -5.858 -8.038 3.140 1.00 43.43 C ATOM 57 CD LYS A 6 -6.043 -7.697 4.606 1.00 2.22 C ATOM 58 CE LYS A 6 -7.468 -7.265 4.891 1.00 35.21 C ATOM 59 NZ LYS A 6 -7.584 -6.681 6.234 1.00 12.51 N ATOM 0 H LYS A 6 -4.543 -5.714 2.364 1.00 23.41 H new ATOM 0 HA LYS A 6 -3.382 -7.333 4.420 1.00 3.11 H new ATOM 0 HB2 LYS A 6 -4.313 -8.267 1.692 1.00 22.30 H new ATOM 0 HB3 LYS A 6 -4.098 -9.239 3.134 1.00 22.30 H new ATOM 0 HG2 LYS A 6 -6.267 -7.234 2.528 1.00 43.43 H new ATOM 0 HG3 LYS A 6 -6.426 -8.938 2.904 1.00 43.43 H new ATOM 0 HD2 LYS A 6 -5.793 -8.563 5.218 1.00 2.22 H new ATOM 0 HD3 LYS A 6 -5.355 -6.899 4.887 1.00 2.22 H new ATOM 0 HE2 LYS A 6 -7.787 -6.537 4.145 1.00 35.21 H new ATOM 0 HE3 LYS A 6 -8.136 -8.122 4.805 1.00 35.21 H new ATOM 0 HZ1 LYS A 6 -8.575 -6.425 6.417 1.00 12.51 H new ATOM 0 HZ2 LYS A 6 -7.269 -7.374 6.942 1.00 12.51 H new ATOM 0 HZ3 LYS A 6 -6.990 -5.830 6.295 1.00 12.51 H new ATOM 73 N CYS A 7 -1.580 -6.496 1.934 1.00 32.23 N ATOM 74 CA CYS A 7 -0.294 -6.648 1.331 1.00 72.23 C ATOM 75 C CYS A 7 0.771 -6.116 2.257 1.00 42.22 C ATOM 76 O CYS A 7 1.929 -6.401 2.083 1.00 13.12 O ATOM 77 CB CYS A 7 -0.184 -5.943 -0.029 1.00 33.15 C ATOM 78 SG CYS A 7 1.205 -6.574 -0.966 1.00 21.42 S ATOM 0 H CYS A 7 -2.073 -5.634 1.700 1.00 32.23 H new ATOM 0 HA CYS A 7 -0.152 -7.714 1.156 1.00 72.23 H new ATOM 0 HB2 CYS A 7 -1.105 -6.088 -0.594 1.00 33.15 H new ATOM 0 HB3 CYS A 7 -0.069 -4.870 0.122 1.00 33.15 H new ATOM 83 N GLY A 8 0.374 -5.289 3.207 1.00 44.25 N ATOM 84 CA GLY A 8 1.340 -4.715 4.117 1.00 41.33 C ATOM 85 C GLY A 8 2.013 -3.532 3.479 1.00 24.42 C ATOM 86 O GLY A 8 3.027 -3.025 3.947 1.00 24.05 O ATOM 0 H GLY A 8 -0.593 -5.005 3.365 1.00 44.25 H new ATOM 0 HA2 GLY A 8 0.845 -4.408 5.038 1.00 41.33 H new ATOM 0 HA3 GLY A 8 2.084 -5.463 4.389 1.00 41.33 H new ATOM 90 N CYS A 9 1.439 -3.103 2.396 1.00 23.21 N ATOM 91 CA CYS A 9 1.904 -1.999 1.669 1.00 44.45 C ATOM 92 C CYS A 9 1.043 -0.791 1.992 1.00 70.34 C ATOM 93 O CYS A 9 0.110 -0.890 2.791 1.00 51.34 O ATOM 94 CB CYS A 9 1.809 -2.326 0.204 1.00 44.12 C ATOM 95 SG CYS A 9 3.273 -3.056 -0.560 1.00 14.24 S ATOM 0 H CYS A 9 0.608 -3.538 1.995 1.00 23.21 H new ATOM 0 HA CYS A 9 2.938 -1.774 1.930 1.00 44.45 H new ATOM 0 HB2 CYS A 9 0.973 -3.011 0.062 1.00 44.12 H new ATOM 0 HB3 CYS A 9 1.565 -1.410 -0.334 1.00 44.12 H new ATOM 100 N ALA A 10 1.348 0.321 1.368 1.00 23.33 N ATOM 101 CA ALA A 10 0.568 1.520 1.526 1.00 2.51 C ATOM 102 C ALA A 10 -0.775 1.328 0.833 1.00 0.33 C ATOM 103 O ALA A 10 -0.898 0.455 -0.057 1.00 43.13 O ATOM 104 CB ALA A 10 1.322 2.674 0.921 1.00 52.43 C ATOM 0 H ALA A 10 2.144 0.418 0.737 1.00 23.33 H new ATOM 0 HA ALA A 10 0.392 1.730 2.581 1.00 2.51 H new ATOM 0 HB1 ALA A 10 0.740 3.589 1.035 1.00 52.43 H new ATOM 0 HB2 ALA A 10 2.280 2.788 1.428 1.00 52.43 H new ATOM 0 HB3 ALA A 10 1.492 2.482 -0.138 1.00 52.43 H new ATOM 110 N VAL A 11 -1.768 2.095 1.232 1.00 21.21 N ATOM 111 CA VAL A 11 -3.112 1.975 0.681 1.00 72.12 C ATOM 112 C VAL A 11 -3.687 3.373 0.371 1.00 44.24 C ATOM 113 O VAL A 11 -4.061 4.102 1.297 1.00 62.12 O ATOM 114 CB VAL A 11 -4.080 1.248 1.673 1.00 53.11 C ATOM 115 CG1 VAL A 11 -5.455 1.051 1.053 1.00 62.13 C ATOM 116 CG2 VAL A 11 -3.517 -0.087 2.124 1.00 55.32 C ATOM 0 H VAL A 11 -1.672 2.818 1.945 1.00 21.21 H new ATOM 0 HA VAL A 11 -3.034 1.385 -0.232 1.00 72.12 H new ATOM 0 HB VAL A 11 -4.181 1.889 2.549 1.00 53.11 H new ATOM 0 HG11 VAL A 11 -6.106 0.544 1.765 1.00 62.13 H new ATOM 0 HG12 VAL A 11 -5.882 2.021 0.799 1.00 62.13 H new ATOM 0 HG13 VAL A 11 -5.364 0.447 0.150 1.00 62.13 H new ATOM 0 HG21 VAL A 11 -4.216 -0.563 2.812 1.00 55.32 H new ATOM 0 HG22 VAL A 11 -3.366 -0.730 1.257 1.00 55.32 H new ATOM 0 HG23 VAL A 11 -2.564 0.072 2.628 1.00 55.32 H new ATOM 126 N PRO A 12 -3.780 3.776 -0.917 1.00 34.42 N ATOM 127 CA PRO A 12 -3.347 2.961 -2.059 1.00 73.43 C ATOM 128 C PRO A 12 -1.833 2.932 -2.144 1.00 21.34 C ATOM 129 O PRO A 12 -1.147 3.806 -1.575 1.00 12.35 O ATOM 130 CB PRO A 12 -3.924 3.697 -3.268 1.00 62.32 C ATOM 131 CG PRO A 12 -4.043 5.112 -2.827 1.00 55.44 C ATOM 132 CD PRO A 12 -4.332 5.074 -1.352 1.00 20.34 C ATOM 0 HA PRO A 12 -3.679 1.925 -1.989 1.00 73.43 H new ATOM 0 HB2 PRO A 12 -3.271 3.606 -4.136 1.00 62.32 H new ATOM 0 HB3 PRO A 12 -4.893 3.289 -3.555 1.00 62.32 H new ATOM 0 HG2 PRO A 12 -3.123 5.660 -3.028 1.00 55.44 H new ATOM 0 HG3 PRO A 12 -4.842 5.621 -3.366 1.00 55.44 H new ATOM 0 HD2 PRO A 12 -3.858 5.905 -0.830 1.00 20.34 H new ATOM 0 HD3 PRO A 12 -5.401 5.141 -1.152 1.00 20.34 H new ATOM 140 N CYS A 13 -1.302 1.964 -2.809 1.00 72.34 N ATOM 141 CA CYS A 13 0.100 1.842 -2.853 1.00 41.33 C ATOM 142 C CYS A 13 0.648 2.644 -4.039 1.00 60.05 C ATOM 143 O CYS A 13 0.219 2.457 -5.174 1.00 3.21 O ATOM 144 CB CYS A 13 0.525 0.375 -2.859 1.00 65.42 C ATOM 145 SG CYS A 13 2.269 0.154 -2.552 1.00 32.24 S ATOM 0 H CYS A 13 -1.821 1.253 -3.325 1.00 72.34 H new ATOM 0 HA CYS A 13 0.536 2.267 -1.949 1.00 41.33 H new ATOM 0 HB2 CYS A 13 -0.043 -0.165 -2.102 1.00 65.42 H new ATOM 0 HB3 CYS A 13 0.272 -0.067 -3.823 1.00 65.42 H new ATOM 150 N PRO A 14 1.615 3.547 -3.778 1.00 12.33 N ATOM 151 CA PRO A 14 2.118 4.495 -4.779 1.00 4.13 C ATOM 152 C PRO A 14 3.216 3.926 -5.690 1.00 32.34 C ATOM 153 O PRO A 14 3.914 4.672 -6.378 1.00 2.54 O ATOM 154 CB PRO A 14 2.669 5.613 -3.908 1.00 12.15 C ATOM 155 CG PRO A 14 3.199 4.912 -2.711 1.00 71.13 C ATOM 156 CD PRO A 14 2.289 3.733 -2.476 1.00 10.44 C ATOM 0 HA PRO A 14 1.339 4.793 -5.481 1.00 4.13 H new ATOM 0 HB2 PRO A 14 3.452 6.170 -4.423 1.00 12.15 H new ATOM 0 HB3 PRO A 14 1.892 6.329 -3.639 1.00 12.15 H new ATOM 0 HG2 PRO A 14 4.226 4.585 -2.875 1.00 71.13 H new ATOM 0 HG3 PRO A 14 3.210 5.574 -1.845 1.00 71.13 H new ATOM 0 HD2 PRO A 14 2.851 2.845 -2.185 1.00 10.44 H new ATOM 0 HD3 PRO A 14 1.573 3.932 -1.679 1.00 10.44 H new ATOM 164 N GLY A 15 3.381 2.625 -5.673 1.00 1.34 N ATOM 165 CA GLY A 15 4.347 1.969 -6.549 1.00 35.31 C ATOM 166 C GLY A 15 5.813 2.066 -6.102 1.00 35.23 C ATOM 167 O GLY A 15 6.551 1.077 -6.174 1.00 43.21 O ATOM 0 H GLY A 15 2.863 1.991 -5.065 1.00 1.34 H new ATOM 0 HA2 GLY A 15 4.079 0.916 -6.633 1.00 35.31 H new ATOM 0 HA3 GLY A 15 4.259 2.401 -7.546 1.00 35.31 H new ATOM 171 N GLY A 16 6.234 3.232 -5.651 1.00 20.54 N ATOM 172 CA GLY A 16 7.618 3.430 -5.277 1.00 31.23 C ATOM 173 C GLY A 16 7.885 3.289 -3.789 1.00 11.34 C ATOM 174 O GLY A 16 7.959 2.173 -3.269 1.00 31.33 O ATOM 0 H GLY A 16 5.639 4.052 -5.536 1.00 20.54 H new ATOM 0 HA2 GLY A 16 8.235 2.711 -5.816 1.00 31.23 H new ATOM 0 HA3 GLY A 16 7.932 4.423 -5.599 1.00 31.23 H new ATOM 178 N THR A 17 7.984 4.416 -3.104 1.00 5.12 N ATOM 179 CA THR A 17 8.363 4.482 -1.692 1.00 30.25 C ATOM 180 C THR A 17 7.400 3.692 -0.793 1.00 33.05 C ATOM 181 O THR A 17 7.816 3.007 0.134 1.00 63.20 O ATOM 182 CB THR A 17 8.397 5.946 -1.244 1.00 51.22 C ATOM 183 OG1 THR A 17 9.083 6.713 -2.253 1.00 1.02 O ATOM 184 CG2 THR A 17 9.130 6.094 0.086 1.00 72.30 C ATOM 0 H THR A 17 7.801 5.331 -3.516 1.00 5.12 H new ATOM 0 HA THR A 17 9.349 4.029 -1.593 1.00 30.25 H new ATOM 0 HB THR A 17 7.376 6.303 -1.112 1.00 51.22 H new ATOM 0 HG1 THR A 17 9.113 7.655 -1.984 1.00 1.02 H new ATOM 0 HG21 THR A 17 9.140 7.143 0.381 1.00 72.30 H new ATOM 0 HG22 THR A 17 8.620 5.507 0.850 1.00 72.30 H new ATOM 0 HG23 THR A 17 10.155 5.738 -0.022 1.00 72.30 H new ATOM 192 N GLY A 18 6.126 3.747 -1.108 1.00 54.14 N ATOM 193 CA GLY A 18 5.152 3.041 -0.308 1.00 12.45 C ATOM 194 C GLY A 18 5.030 1.586 -0.704 1.00 71.43 C ATOM 195 O GLY A 18 4.179 0.833 -0.175 1.00 74.43 O ATOM 0 H GLY A 18 5.744 4.265 -1.900 1.00 54.14 H new ATOM 0 HA2 GLY A 18 5.432 3.107 0.743 1.00 12.45 H new ATOM 0 HA3 GLY A 18 4.181 3.526 -0.410 1.00 12.45 H new ATOM 199 N CYS A 19 5.857 1.145 -1.623 1.00 40.33 N ATOM 200 CA CYS A 19 5.764 -0.187 -2.040 1.00 64.43 C ATOM 201 C CYS A 19 6.763 -1.057 -1.329 1.00 1.53 C ATOM 202 O CYS A 19 7.824 -1.359 -1.857 1.00 50.33 O ATOM 203 CB CYS A 19 5.906 -0.379 -3.543 1.00 71.33 C ATOM 204 SG CYS A 19 5.390 -2.020 -4.047 1.00 25.44 S ATOM 0 H CYS A 19 6.584 1.699 -2.076 1.00 40.33 H new ATOM 0 HA CYS A 19 4.752 -0.491 -1.774 1.00 64.43 H new ATOM 0 HB2 CYS A 19 5.307 0.368 -4.064 1.00 71.33 H new ATOM 0 HB3 CYS A 19 6.944 -0.217 -3.835 1.00 71.33 H new ATOM 209 N ARG A 20 6.436 -1.453 -0.136 1.00 54.43 N ATOM 210 CA ARG A 20 7.233 -2.420 0.527 1.00 55.21 C ATOM 211 C ARG A 20 6.787 -3.788 0.114 1.00 53.14 C ATOM 212 O ARG A 20 5.989 -4.429 0.749 1.00 44.22 O ATOM 213 CB ARG A 20 7.360 -2.269 2.063 1.00 35.25 C ATOM 214 CG ARG A 20 6.068 -2.115 2.837 1.00 53.34 C ATOM 215 CD ARG A 20 5.672 -0.654 2.990 1.00 53.03 C ATOM 216 NE ARG A 20 6.716 0.105 3.690 1.00 11.04 N ATOM 217 CZ ARG A 20 6.513 1.092 4.559 1.00 50.44 C ATOM 218 NH1 ARG A 20 5.282 1.494 4.847 1.00 53.42 N ATOM 219 NH2 ARG A 20 7.548 1.667 5.150 1.00 21.52 N ATOM 0 H ARG A 20 5.627 -1.120 0.389 1.00 54.43 H new ATOM 0 HA ARG A 20 8.258 -2.243 0.200 1.00 55.21 H new ATOM 0 HB2 ARG A 20 7.887 -3.142 2.449 1.00 35.25 H new ATOM 0 HB3 ARG A 20 7.987 -1.401 2.270 1.00 35.25 H new ATOM 0 HG2 ARG A 20 5.271 -2.656 2.326 1.00 53.34 H new ATOM 0 HG3 ARG A 20 6.179 -2.567 3.823 1.00 53.34 H new ATOM 0 HD2 ARG A 20 5.497 -0.216 2.007 1.00 53.03 H new ATOM 0 HD3 ARG A 20 4.735 -0.584 3.542 1.00 53.03 H new ATOM 0 HE ARG A 20 7.684 -0.147 3.492 1.00 11.04 H new ATOM 0 HH11 ARG A 20 4.482 1.046 4.401 1.00 53.42 H new ATOM 0 HH12 ARG A 20 5.136 2.251 5.514 1.00 53.42 H new ATOM 0 HH21 ARG A 20 8.495 1.353 4.938 1.00 21.52 H new ATOM 0 HH22 ARG A 20 7.399 2.424 5.817 1.00 21.52 H new ATOM 233 N CYS A 21 7.130 -4.092 -1.089 1.00 74.22 N ATOM 234 CA CYS A 21 6.979 -5.427 -1.629 1.00 33.20 C ATOM 235 C CYS A 21 8.374 -6.003 -1.802 1.00 1.33 C ATOM 236 O CYS A 21 8.557 -7.140 -2.246 1.00 23.32 O ATOM 237 CB CYS A 21 6.254 -5.400 -2.966 1.00 70.42 C ATOM 238 SG CYS A 21 4.674 -6.311 -3.011 1.00 61.33 S ATOM 0 H CYS A 21 7.530 -3.422 -1.746 1.00 74.22 H new ATOM 0 HA CYS A 21 6.383 -6.039 -0.952 1.00 33.20 H new ATOM 0 HB2 CYS A 21 6.064 -4.362 -3.237 1.00 70.42 H new ATOM 0 HB3 CYS A 21 6.915 -5.813 -3.728 1.00 70.42 H new ATOM 243 N THR A 22 9.341 -5.186 -1.444 1.00 14.13 N ATOM 244 CA THR A 22 10.711 -5.521 -1.492 1.00 22.44 C ATOM 245 C THR A 22 11.307 -5.139 -0.140 1.00 75.40 C ATOM 246 O THR A 22 10.905 -4.106 0.443 1.00 35.35 O ATOM 247 CB THR A 22 11.429 -4.792 -2.672 1.00 53.45 C ATOM 248 OG1 THR A 22 12.797 -5.188 -2.744 1.00 44.31 O ATOM 249 CG2 THR A 22 11.341 -3.267 -2.553 1.00 32.42 C ATOM 0 H THR A 22 9.168 -4.241 -1.102 1.00 14.13 H new ATOM 0 HA THR A 22 10.846 -6.587 -1.676 1.00 22.44 H new ATOM 0 HB THR A 22 10.913 -5.085 -3.586 1.00 53.45 H new ATOM 0 HG1 THR A 22 13.233 -4.724 -3.489 1.00 44.31 H new ATOM 0 HG21 THR A 22 11.855 -2.806 -3.397 1.00 32.42 H new ATOM 0 HG22 THR A 22 10.295 -2.962 -2.555 1.00 32.42 H new ATOM 0 HG23 THR A 22 11.811 -2.947 -1.623 1.00 32.42 H new ATOM 257 N SER A 23 12.184 -6.007 0.406 1.00 12.45 N ATOM 258 CA SER A 23 12.762 -5.817 1.748 1.00 3.12 C ATOM 259 C SER A 23 11.606 -5.759 2.771 1.00 72.02 C ATOM 260 O SER A 23 11.712 -5.163 3.841 1.00 44.34 O ATOM 261 CB SER A 23 13.584 -4.510 1.778 1.00 73.14 C ATOM 262 OG SER A 23 14.557 -4.484 0.725 1.00 21.13 O ATOM 0 H SER A 23 12.507 -6.851 -0.067 1.00 12.45 H new ATOM 0 HA SER A 23 13.428 -6.643 1.999 1.00 3.12 H new ATOM 0 HB2 SER A 23 12.915 -3.655 1.680 1.00 73.14 H new ATOM 0 HB3 SER A 23 14.085 -4.414 2.742 1.00 73.14 H new ATOM 0 HG SER A 23 15.062 -3.645 0.767 1.00 21.13 H new ATOM 268 N ALA A 24 10.530 -6.436 2.435 1.00 32.43 N ATOM 269 CA ALA A 24 9.306 -6.334 3.161 1.00 31.05 C ATOM 270 C ALA A 24 9.219 -7.320 4.288 1.00 12.32 C ATOM 271 O ALA A 24 9.478 -8.511 4.120 1.00 53.24 O ATOM 272 CB ALA A 24 8.126 -6.505 2.224 1.00 24.54 C ATOM 0 H ALA A 24 10.491 -7.076 1.641 1.00 32.43 H new ATOM 0 HA ALA A 24 9.280 -5.339 3.605 1.00 31.05 H new ATOM 0 HB1 ALA A 24 7.198 -6.425 2.790 1.00 24.54 H new ATOM 0 HB2 ALA A 24 8.153 -5.729 1.459 1.00 24.54 H new ATOM 0 HB3 ALA A 24 8.178 -7.484 1.748 1.00 24.54 H new ATOM 278 N ARG A 25 8.893 -6.810 5.431 1.00 12.41 N ATOM 279 CA ARG A 25 8.604 -7.616 6.581 1.00 22.02 C ATOM 280 C ARG A 25 7.094 -7.713 6.716 1.00 62.43 C ATOM 281 O ARG A 25 6.565 -8.663 7.274 1.00 15.53 O ATOM 282 CB ARG A 25 9.193 -7.024 7.872 1.00 51.11 C ATOM 283 CG ARG A 25 10.714 -7.086 8.040 1.00 15.31 C ATOM 284 CD ARG A 25 11.475 -6.170 7.098 1.00 64.52 C ATOM 285 NE ARG A 25 12.915 -6.205 7.389 1.00 54.10 N ATOM 286 CZ ARG A 25 13.862 -5.473 6.782 1.00 11.34 C ATOM 287 NH1 ARG A 25 13.562 -4.667 5.773 1.00 71.32 N ATOM 288 NH2 ARG A 25 15.122 -5.579 7.175 1.00 21.35 N ATOM 0 H ARG A 25 8.818 -5.807 5.599 1.00 12.41 H new ATOM 0 HA ARG A 25 9.058 -8.597 6.441 1.00 22.02 H new ATOM 0 HB2 ARG A 25 8.889 -5.979 7.934 1.00 51.11 H new ATOM 0 HB3 ARG A 25 8.738 -7.539 8.718 1.00 51.11 H new ATOM 0 HG2 ARG A 25 10.967 -6.825 9.068 1.00 15.31 H new ATOM 0 HG3 ARG A 25 11.046 -8.112 7.880 1.00 15.31 H new ATOM 0 HD2 ARG A 25 11.300 -6.475 6.066 1.00 64.52 H new ATOM 0 HD3 ARG A 25 11.104 -5.150 7.196 1.00 64.52 H new ATOM 0 HE ARG A 25 13.224 -6.845 8.121 1.00 54.10 H new ATOM 0 HH11 ARG A 25 12.598 -4.596 5.446 1.00 71.32 H new ATOM 0 HH12 ARG A 25 14.295 -4.118 5.324 1.00 71.32 H new ATOM 0 HH21 ARG A 25 15.368 -6.214 7.935 1.00 21.35 H new ATOM 0 HH22 ARG A 25 15.847 -5.026 6.718 1.00 21.35 H new ATOM 302 N SER A 26 6.413 -6.715 6.187 1.00 72.14 N ATOM 303 CA SER A 26 4.981 -6.651 6.230 1.00 24.32 C ATOM 304 C SER A 26 4.356 -7.666 5.264 1.00 60.23 C ATOM 305 O SER A 26 3.576 -8.541 5.683 1.00 45.34 O ATOM 306 CB SER A 26 4.545 -5.229 5.906 1.00 23.43 C ATOM 307 OG SER A 26 5.172 -4.312 6.796 1.00 1.30 O ATOM 0 H SER A 26 6.850 -5.924 5.714 1.00 72.14 H new ATOM 0 HA SER A 26 4.632 -6.912 7.229 1.00 24.32 H new ATOM 0 HB2 SER A 26 4.807 -4.985 4.876 1.00 23.43 H new ATOM 0 HB3 SER A 26 3.461 -5.145 5.988 1.00 23.43 H new ATOM 0 HG SER A 26 4.887 -3.400 6.580 1.00 1.30 H new ATOM 313 N GLY A 27 4.723 -7.584 4.004 1.00 12.23 N ATOM 314 CA GLY A 27 4.194 -8.490 3.033 1.00 15.35 C ATOM 315 C GLY A 27 4.610 -8.118 1.635 1.00 4.22 C ATOM 316 O GLY A 27 4.628 -6.935 1.270 1.00 10.31 O ATOM 0 H GLY A 27 5.384 -6.899 3.638 1.00 12.23 H new ATOM 0 HA2 GLY A 27 4.534 -9.501 3.256 1.00 15.35 H new ATOM 0 HA3 GLY A 27 3.106 -8.498 3.098 1.00 15.35 H new ATOM 320 N GLY A 28 4.949 -9.100 0.860 1.00 51.30 N ATOM 321 CA GLY A 28 5.362 -8.861 -0.492 1.00 13.42 C ATOM 322 C GLY A 28 5.046 -10.024 -1.387 1.00 51.25 C ATOM 323 O GLY A 28 4.734 -9.833 -2.566 1.00 64.32 O ATOM 0 H GLY A 28 4.949 -10.081 1.140 1.00 51.30 H new ATOM 0 HA2 GLY A 28 4.867 -7.967 -0.870 1.00 13.42 H new ATOM 0 HA3 GLY A 28 6.434 -8.666 -0.515 1.00 13.42 H new ATOM 327 N ALA A 29 5.131 -11.228 -0.827 1.00 54.50 N ATOM 328 CA ALA A 29 4.844 -12.471 -1.540 1.00 41.02 C ATOM 329 C ALA A 29 3.447 -12.447 -2.155 1.00 25.31 C ATOM 330 O ALA A 29 2.438 -12.414 -1.433 1.00 74.22 O ATOM 331 CB ALA A 29 4.995 -13.653 -0.598 1.00 23.43 C ATOM 0 H ALA A 29 5.404 -11.370 0.145 1.00 54.50 H new ATOM 0 HA ALA A 29 5.560 -12.573 -2.355 1.00 41.02 H new ATOM 0 HB1 ALA A 29 4.780 -14.576 -1.136 1.00 23.43 H new ATOM 0 HB2 ALA A 29 6.015 -13.685 -0.215 1.00 23.43 H new ATOM 0 HB3 ALA A 29 4.299 -13.547 0.234 1.00 23.43 H new ATOM 337 N ALA A 30 3.415 -12.403 -3.494 1.00 71.34 N ATOM 338 CA ALA A 30 2.183 -12.334 -4.301 1.00 50.11 C ATOM 339 C ALA A 30 1.424 -11.038 -4.043 1.00 50.13 C ATOM 340 O ALA A 30 0.241 -10.914 -4.372 1.00 45.22 O ATOM 341 CB ALA A 30 1.289 -13.553 -4.074 1.00 11.12 C ATOM 0 H ALA A 30 4.262 -12.415 -4.061 1.00 71.34 H new ATOM 0 HA ALA A 30 2.483 -12.342 -5.349 1.00 50.11 H new ATOM 0 HB1 ALA A 30 0.391 -13.465 -4.686 1.00 11.12 H new ATOM 0 HB2 ALA A 30 1.830 -14.458 -4.351 1.00 11.12 H new ATOM 0 HB3 ALA A 30 1.007 -13.607 -3.022 1.00 11.12 H new ATOM 347 N GLY A 31 2.122 -10.051 -3.532 1.00 0.53 N ATOM 348 CA GLY A 31 1.505 -8.812 -3.175 1.00 11.14 C ATOM 349 C GLY A 31 1.716 -7.712 -4.188 1.00 73.33 C ATOM 350 O GLY A 31 1.931 -6.484 -3.786 1.00 63.35 O ATOM 0 H GLY A 31 3.126 -10.091 -3.356 1.00 0.53 H new ATOM 0 HA2 GLY A 31 0.435 -8.974 -3.046 1.00 11.14 H new ATOM 0 HA3 GLY A 31 1.897 -8.486 -2.212 1.00 11.14 H new TER 354 GLY A 31 HETATM 355 CD CD A 100 3.017 -2.267 -2.941 1.00 43.15 CD HETATM 356 CD CD A 101 2.600 -4.860 -2.223 1.00 33.23 CD