USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 249 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 Set 1.1: A 16 LYS NZ :NH3+ 169:sc= 0.283 (180deg=-0.0102) USER MOD Set 1.2: A 17 THR OG1 : rot -163:sc= 0.743 USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.11 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0359 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -58:sc= 1.15 USER MOD Single : A 28 SER OG : rot 74:sc= 1.18 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 1.09 K(o=1.1,f=-0.067) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.158 16.494 -4.121 1.00 1.01 N ATOM 2 CA GLY A 1 0.843 16.849 -2.837 1.00 0.84 C ATOM 3 C GLY A 1 0.065 17.965 -2.131 1.00 0.79 C ATOM 4 O GLY A 1 -1.003 18.347 -2.565 1.00 0.85 O ATOM 0 H1 GLY A 1 0.122 15.459 -4.221 1.00 1.01 H new ATOM 0 H2 GLY A 1 -0.809 16.875 -4.115 1.00 1.01 H new ATOM 0 H3 GLY A 1 0.686 16.900 -4.920 1.00 1.01 H new ATOM 0 HA2 GLY A 1 0.907 15.972 -2.192 1.00 0.84 H new ATOM 0 HA3 GLY A 1 1.864 17.173 -3.036 1.00 0.84 H new ATOM 10 N PHE A 2 0.598 18.502 -1.058 1.00 0.72 N ATOM 11 CA PHE A 2 -0.095 19.596 -0.337 1.00 0.74 C ATOM 12 C PHE A 2 0.945 20.378 0.445 1.00 0.74 C ATOM 13 O PHE A 2 1.119 21.563 0.243 1.00 0.85 O ATOM 14 CB PHE A 2 -1.085 18.922 0.623 1.00 0.64 C ATOM 15 CG PHE A 2 -2.011 19.958 1.237 1.00 0.72 C ATOM 16 CD1 PHE A 2 -1.872 21.321 0.928 1.00 0.84 C ATOM 17 CD2 PHE A 2 -3.008 19.543 2.123 1.00 0.74 C ATOM 18 CE1 PHE A 2 -2.734 22.260 1.506 1.00 0.93 C ATOM 19 CE2 PHE A 2 -3.869 20.484 2.702 1.00 0.86 C ATOM 20 CZ PHE A 2 -3.734 21.843 2.391 1.00 0.94 C ATOM 0 H PHE A 2 1.492 18.220 -0.655 1.00 0.72 H new ATOM 0 HA PHE A 2 -0.617 20.277 -1.010 1.00 0.74 H new ATOM 0 HB2 PHE A 2 -1.669 18.174 0.088 1.00 0.64 H new ATOM 0 HB3 PHE A 2 -0.541 18.399 1.409 1.00 0.64 H new ATOM 0 HD1 PHE A 2 -1.101 21.644 0.245 1.00 0.84 H new ATOM 0 HD2 PHE A 2 -3.115 18.495 2.362 1.00 0.74 H new ATOM 0 HE1 PHE A 2 -2.627 23.308 1.268 1.00 0.93 H new ATOM 0 HE2 PHE A 2 -4.638 20.161 3.389 1.00 0.86 H new ATOM 0 HZ PHE A 2 -4.401 22.568 2.834 1.00 0.94 H new ATOM 30 N PHE A 3 1.629 19.729 1.357 1.00 0.64 N ATOM 31 CA PHE A 3 2.626 20.460 2.151 1.00 0.66 C ATOM 32 C PHE A 3 3.835 19.595 2.526 1.00 0.61 C ATOM 33 O PHE A 3 4.951 20.075 2.541 1.00 0.68 O ATOM 34 CB PHE A 3 1.852 20.869 3.389 1.00 0.65 C ATOM 35 CG PHE A 3 1.210 19.680 4.035 1.00 0.54 C ATOM 36 CD1 PHE A 3 -0.021 19.238 3.572 1.00 0.52 C ATOM 37 CD2 PHE A 3 1.846 19.023 5.085 1.00 0.49 C ATOM 38 CE1 PHE A 3 -0.628 18.132 4.148 1.00 0.45 C ATOM 39 CE2 PHE A 3 1.243 17.912 5.666 1.00 0.42 C ATOM 40 CZ PHE A 3 -0.001 17.464 5.193 1.00 0.40 C ATOM 0 H PHE A 3 1.532 18.737 1.573 1.00 0.64 H new ATOM 0 HA PHE A 3 3.050 21.299 1.599 1.00 0.66 H new ATOM 0 HB2 PHE A 3 2.522 21.355 4.098 1.00 0.65 H new ATOM 0 HB3 PHE A 3 1.088 21.599 3.121 1.00 0.65 H new ATOM 0 HD1 PHE A 3 -0.508 19.757 2.760 1.00 0.52 H new ATOM 0 HD2 PHE A 3 2.801 19.374 5.446 1.00 0.49 H new ATOM 0 HE1 PHE A 3 -1.586 17.790 3.785 1.00 0.45 H new ATOM 0 HE2 PHE A 3 1.731 17.395 6.479 1.00 0.42 H new ATOM 0 HZ PHE A 3 -0.470 16.601 5.641 1.00 0.40 H new ATOM 50 N ALA A 4 3.630 18.342 2.866 1.00 0.50 N ATOM 51 CA ALA A 4 4.791 17.501 3.284 1.00 0.49 C ATOM 52 C ALA A 4 4.406 16.031 3.472 1.00 0.41 C ATOM 53 O ALA A 4 4.996 15.141 2.890 1.00 0.49 O ATOM 54 CB ALA A 4 5.173 18.098 4.633 1.00 0.50 C ATOM 0 H ALA A 4 2.723 17.875 2.871 1.00 0.50 H new ATOM 0 HA ALA A 4 5.587 17.506 2.539 1.00 0.49 H new ATOM 0 HB1 ALA A 4 6.025 17.555 5.043 1.00 0.50 H new ATOM 0 HB2 ALA A 4 5.439 19.147 4.504 1.00 0.50 H new ATOM 0 HB3 ALA A 4 4.329 18.019 5.318 1.00 0.50 H new ATOM 60 N LEU A 5 3.426 15.775 4.294 1.00 0.33 N ATOM 61 CA LEU A 5 2.999 14.383 4.553 1.00 0.30 C ATOM 62 C LEU A 5 1.667 14.110 3.871 1.00 0.25 C ATOM 63 O LEU A 5 1.166 13.014 3.946 1.00 0.28 O ATOM 64 CB LEU A 5 2.865 14.281 6.074 1.00 0.35 C ATOM 65 CG LEU A 5 1.556 14.934 6.514 1.00 0.35 C ATOM 66 CD1 LEU A 5 0.457 13.873 6.595 1.00 0.38 C ATOM 67 CD2 LEU A 5 1.746 15.569 7.891 1.00 0.47 C ATOM 0 H LEU A 5 2.899 16.486 4.802 1.00 0.33 H new ATOM 0 HA LEU A 5 3.708 13.652 4.164 1.00 0.30 H new ATOM 0 HB2 LEU A 5 2.884 13.236 6.382 1.00 0.35 H new ATOM 0 HB3 LEU A 5 3.709 14.772 6.558 1.00 0.35 H new ATOM 0 HG LEU A 5 1.271 15.699 5.792 1.00 0.35 H new ATOM 0 HD11 LEU A 5 -0.477 14.340 6.909 1.00 0.38 H new ATOM 0 HD12 LEU A 5 0.322 13.414 5.616 1.00 0.38 H new ATOM 0 HD13 LEU A 5 0.742 13.109 7.318 1.00 0.38 H new ATOM 0 HD21 LEU A 5 0.814 16.036 8.208 1.00 0.47 H new ATOM 0 HD22 LEU A 5 2.030 14.801 8.610 1.00 0.47 H new ATOM 0 HD23 LEU A 5 2.530 16.324 7.838 1.00 0.47 H new ATOM 79 N ILE A 6 1.081 15.088 3.207 1.00 0.24 N ATOM 80 CA ILE A 6 -0.228 14.837 2.513 1.00 0.25 C ATOM 81 C ILE A 6 -0.295 13.415 1.884 1.00 0.29 C ATOM 82 O ILE A 6 -1.318 12.766 2.004 1.00 0.32 O ATOM 83 CB ILE A 6 -0.359 15.944 1.453 1.00 0.32 C ATOM 84 CG1 ILE A 6 -1.425 15.552 0.410 1.00 0.39 C ATOM 85 CG2 ILE A 6 0.987 16.219 0.771 1.00 0.39 C ATOM 86 CD1 ILE A 6 -0.844 14.613 -0.656 1.00 0.48 C ATOM 0 H ILE A 6 1.448 16.035 3.117 1.00 0.24 H new ATOM 0 HA ILE A 6 -1.058 14.867 3.219 1.00 0.25 H new ATOM 0 HB ILE A 6 -0.672 16.861 1.952 1.00 0.32 H new ATOM 0 HG12 ILE A 6 -2.263 15.065 0.909 1.00 0.39 H new ATOM 0 HG13 ILE A 6 -1.817 16.450 -0.068 1.00 0.39 H new ATOM 0 HG21 ILE A 6 0.864 17.006 0.027 1.00 0.39 H new ATOM 0 HG22 ILE A 6 1.715 16.536 1.518 1.00 0.39 H new ATOM 0 HG23 ILE A 6 1.340 15.310 0.283 1.00 0.39 H new ATOM 0 HD11 ILE A 6 -1.621 14.355 -1.376 1.00 0.48 H new ATOM 0 HD12 ILE A 6 -0.022 15.111 -1.171 1.00 0.48 H new ATOM 0 HD13 ILE A 6 -0.476 13.705 -0.179 1.00 0.48 H new ATOM 98 N PRO A 7 0.782 12.938 1.252 1.00 0.34 N ATOM 99 CA PRO A 7 0.746 11.566 0.667 1.00 0.42 C ATOM 100 C PRO A 7 0.648 10.499 1.775 1.00 0.40 C ATOM 101 O PRO A 7 0.299 9.364 1.518 1.00 0.47 O ATOM 102 CB PRO A 7 2.066 11.459 -0.096 1.00 0.49 C ATOM 103 CG PRO A 7 2.967 12.440 0.575 1.00 0.44 C ATOM 104 CD PRO A 7 2.093 13.579 1.017 1.00 0.37 C ATOM 0 HA PRO A 7 -0.119 11.401 0.025 1.00 0.42 H new ATOM 0 HB2 PRO A 7 2.472 10.449 -0.046 1.00 0.49 H new ATOM 0 HB3 PRO A 7 1.935 11.698 -1.151 1.00 0.49 H new ATOM 0 HG2 PRO A 7 3.473 11.985 1.426 1.00 0.44 H new ATOM 0 HG3 PRO A 7 3.742 12.787 -0.108 1.00 0.44 H new ATOM 0 HD2 PRO A 7 2.476 14.051 1.921 1.00 0.37 H new ATOM 0 HD3 PRO A 7 2.029 14.355 0.254 1.00 0.37 H new ATOM 112 N LYS A 8 0.930 10.855 3.010 1.00 0.35 N ATOM 113 CA LYS A 8 0.819 9.865 4.126 1.00 0.38 C ATOM 114 C LYS A 8 -0.516 10.054 4.850 1.00 0.36 C ATOM 115 O LYS A 8 -1.050 9.131 5.433 1.00 0.41 O ATOM 116 CB LYS A 8 1.975 10.176 5.075 1.00 0.39 C ATOM 117 CG LYS A 8 3.176 9.283 4.748 1.00 0.48 C ATOM 118 CD LYS A 8 3.826 9.751 3.442 1.00 0.51 C ATOM 119 CE LYS A 8 3.280 8.929 2.272 1.00 0.62 C ATOM 120 NZ LYS A 8 4.336 7.915 1.986 1.00 0.73 N ATOM 0 H LYS A 8 1.232 11.788 3.290 1.00 0.35 H new ATOM 0 HA LYS A 8 0.862 8.838 3.764 1.00 0.38 H new ATOM 0 HB2 LYS A 8 2.257 11.225 4.987 1.00 0.39 H new ATOM 0 HB3 LYS A 8 1.662 10.016 6.107 1.00 0.39 H new ATOM 0 HG2 LYS A 8 3.902 9.321 5.561 1.00 0.48 H new ATOM 0 HG3 LYS A 8 2.855 8.245 4.655 1.00 0.48 H new ATOM 0 HD2 LYS A 8 3.622 10.810 3.282 1.00 0.51 H new ATOM 0 HD3 LYS A 8 4.909 9.640 3.503 1.00 0.51 H new ATOM 0 HE2 LYS A 8 2.335 8.452 2.532 1.00 0.62 H new ATOM 0 HE3 LYS A 8 3.091 9.558 1.402 1.00 0.62 H new ATOM 0 HZ1 LYS A 8 4.034 7.313 1.194 1.00 0.73 H new ATOM 0 HZ2 LYS A 8 5.222 8.398 1.735 1.00 0.73 H new ATOM 0 HZ3 LYS A 8 4.490 7.326 2.830 1.00 0.73 H new ATOM 134 N ILE A 9 -1.075 11.241 4.795 1.00 0.32 N ATOM 135 CA ILE A 9 -2.389 11.478 5.456 1.00 0.33 C ATOM 136 C ILE A 9 -3.434 10.630 4.756 1.00 0.31 C ATOM 137 O ILE A 9 -4.370 10.150 5.366 1.00 0.34 O ATOM 138 CB ILE A 9 -2.670 12.984 5.313 1.00 0.35 C ATOM 139 CG1 ILE A 9 -3.321 13.503 6.601 1.00 0.43 C ATOM 140 CG2 ILE A 9 -3.605 13.259 4.129 1.00 0.34 C ATOM 141 CD1 ILE A 9 -4.473 12.580 7.010 1.00 0.44 C ATOM 0 H ILE A 9 -0.675 12.051 4.321 1.00 0.32 H new ATOM 0 HA ILE A 9 -2.400 11.203 6.511 1.00 0.33 H new ATOM 0 HB ILE A 9 -1.724 13.496 5.135 1.00 0.35 H new ATOM 0 HG12 ILE A 9 -2.581 13.551 7.399 1.00 0.43 H new ATOM 0 HG13 ILE A 9 -3.692 14.517 6.449 1.00 0.43 H new ATOM 0 HG21 ILE A 9 -3.787 14.331 4.051 1.00 0.34 H new ATOM 0 HG22 ILE A 9 -3.142 12.901 3.209 1.00 0.34 H new ATOM 0 HG23 ILE A 9 -4.551 12.741 4.284 1.00 0.34 H new ATOM 0 HD11 ILE A 9 -4.931 12.954 7.926 1.00 0.44 H new ATOM 0 HD12 ILE A 9 -5.218 12.554 6.215 1.00 0.44 H new ATOM 0 HD13 ILE A 9 -4.090 11.574 7.181 1.00 0.44 H new ATOM 153 N ILE A 10 -3.246 10.379 3.487 1.00 0.29 N ATOM 154 CA ILE A 10 -4.203 9.498 2.793 1.00 0.29 C ATOM 155 C ILE A 10 -3.758 8.047 2.990 1.00 0.27 C ATOM 156 O ILE A 10 -4.177 7.169 2.277 1.00 0.27 O ATOM 157 CB ILE A 10 -4.213 9.892 1.304 1.00 0.32 C ATOM 158 CG1 ILE A 10 -2.783 9.892 0.728 1.00 0.35 C ATOM 159 CG2 ILE A 10 -4.824 11.288 1.159 1.00 0.39 C ATOM 160 CD1 ILE A 10 -2.788 10.472 -0.690 1.00 0.39 C ATOM 0 H ILE A 10 -2.482 10.743 2.917 1.00 0.29 H new ATOM 0 HA ILE A 10 -5.213 9.600 3.190 1.00 0.29 H new ATOM 0 HB ILE A 10 -4.807 9.164 0.751 1.00 0.32 H new ATOM 0 HG12 ILE A 10 -2.125 10.480 1.368 1.00 0.35 H new ATOM 0 HG13 ILE A 10 -2.389 8.876 0.713 1.00 0.35 H new ATOM 0 HG21 ILE A 10 -4.834 11.573 0.107 1.00 0.39 H new ATOM 0 HG22 ILE A 10 -5.844 11.280 1.543 1.00 0.39 H new ATOM 0 HG23 ILE A 10 -4.229 12.006 1.724 1.00 0.39 H new ATOM 0 HD11 ILE A 10 -1.773 10.468 -1.088 1.00 0.39 H new ATOM 0 HD12 ILE A 10 -3.431 9.866 -1.329 1.00 0.39 H new ATOM 0 HD13 ILE A 10 -3.163 11.495 -0.663 1.00 0.39 H new ATOM 172 N SER A 11 -2.930 7.778 3.982 1.00 0.26 N ATOM 173 CA SER A 11 -2.495 6.368 4.227 1.00 0.26 C ATOM 174 C SER A 11 -3.734 5.468 4.289 1.00 0.26 C ATOM 175 O SER A 11 -3.764 4.389 3.727 1.00 0.29 O ATOM 176 CB SER A 11 -1.756 6.390 5.568 1.00 0.28 C ATOM 177 OG SER A 11 -1.642 5.060 6.061 1.00 0.33 O ATOM 0 H SER A 11 -2.543 8.471 4.623 1.00 0.26 H new ATOM 0 HA SER A 11 -1.849 5.981 3.439 1.00 0.26 H new ATOM 0 HB2 SER A 11 -0.767 6.831 5.445 1.00 0.28 H new ATOM 0 HB3 SER A 11 -2.295 7.011 6.284 1.00 0.28 H new ATOM 0 HG SER A 11 -1.168 5.069 6.919 1.00 0.33 H new ATOM 183 N SER A 12 -4.775 5.931 4.930 1.00 0.26 N ATOM 184 CA SER A 12 -6.032 5.124 4.988 1.00 0.27 C ATOM 185 C SER A 12 -6.627 4.989 3.565 1.00 0.26 C ATOM 186 O SER A 12 -6.763 3.891 3.069 1.00 0.26 O ATOM 187 CB SER A 12 -6.963 5.895 5.931 1.00 0.30 C ATOM 188 OG SER A 12 -8.317 5.674 5.553 1.00 0.35 O ATOM 0 H SER A 12 -4.811 6.828 5.414 1.00 0.26 H new ATOM 0 HA SER A 12 -5.872 4.109 5.352 1.00 0.27 H new ATOM 0 HB2 SER A 12 -6.805 5.571 6.960 1.00 0.30 H new ATOM 0 HB3 SER A 12 -6.734 6.960 5.894 1.00 0.30 H new ATOM 0 HG SER A 12 -8.910 6.166 6.158 1.00 0.35 H new ATOM 194 N PRO A 13 -6.937 6.114 2.938 1.00 0.26 N ATOM 195 CA PRO A 13 -7.487 6.095 1.552 1.00 0.27 C ATOM 196 C PRO A 13 -6.376 5.963 0.484 1.00 0.27 C ATOM 197 O PRO A 13 -6.522 6.442 -0.623 1.00 0.31 O ATOM 198 CB PRO A 13 -8.174 7.452 1.432 1.00 0.29 C ATOM 199 CG PRO A 13 -7.469 8.347 2.405 1.00 0.29 C ATOM 200 CD PRO A 13 -6.824 7.480 3.457 1.00 0.28 C ATOM 0 HA PRO A 13 -8.149 5.245 1.385 1.00 0.27 H new ATOM 0 HB2 PRO A 13 -8.099 7.841 0.416 1.00 0.29 H new ATOM 0 HB3 PRO A 13 -9.236 7.376 1.667 1.00 0.29 H new ATOM 0 HG2 PRO A 13 -6.717 8.948 1.893 1.00 0.29 H new ATOM 0 HG3 PRO A 13 -8.174 9.041 2.863 1.00 0.29 H new ATOM 0 HD2 PRO A 13 -5.782 7.758 3.614 1.00 0.28 H new ATOM 0 HD3 PRO A 13 -7.330 7.581 4.417 1.00 0.28 H new ATOM 208 N LEU A 14 -5.269 5.329 0.796 1.00 0.26 N ATOM 209 CA LEU A 14 -4.164 5.205 -0.212 1.00 0.27 C ATOM 210 C LEU A 14 -3.227 4.041 0.137 1.00 0.27 C ATOM 211 O LEU A 14 -3.032 3.128 -0.645 1.00 0.29 O ATOM 212 CB LEU A 14 -3.413 6.537 -0.093 1.00 0.28 C ATOM 213 CG LEU A 14 -2.732 6.915 -1.405 1.00 0.31 C ATOM 214 CD1 LEU A 14 -1.682 5.866 -1.774 1.00 0.38 C ATOM 215 CD2 LEU A 14 -3.774 7.011 -2.520 1.00 0.38 C ATOM 0 H LEU A 14 -5.083 4.894 1.700 1.00 0.26 H new ATOM 0 HA LEU A 14 -4.538 5.007 -1.216 1.00 0.27 H new ATOM 0 HB2 LEU A 14 -4.110 7.324 0.196 1.00 0.28 H new ATOM 0 HB3 LEU A 14 -2.667 6.465 0.698 1.00 0.28 H new ATOM 0 HG LEU A 14 -2.242 7.881 -1.282 1.00 0.31 H new ATOM 0 HD11 LEU A 14 -1.202 6.146 -2.712 1.00 0.38 H new ATOM 0 HD12 LEU A 14 -0.932 5.809 -0.985 1.00 0.38 H new ATOM 0 HD13 LEU A 14 -2.163 4.894 -1.888 1.00 0.38 H new ATOM 0 HD21 LEU A 14 -3.283 7.281 -3.455 1.00 0.38 H new ATOM 0 HD22 LEU A 14 -4.272 6.048 -2.637 1.00 0.38 H new ATOM 0 HD23 LEU A 14 -4.511 7.772 -2.264 1.00 0.38 H new ATOM 227 N PHE A 15 -2.644 4.073 1.306 1.00 0.27 N ATOM 228 CA PHE A 15 -1.704 2.978 1.713 1.00 0.28 C ATOM 229 C PHE A 15 -2.424 1.641 1.797 1.00 0.27 C ATOM 230 O PHE A 15 -1.953 0.660 1.277 1.00 0.28 O ATOM 231 CB PHE A 15 -1.197 3.364 3.085 1.00 0.31 C ATOM 232 CG PHE A 15 0.292 3.592 3.033 1.00 0.40 C ATOM 233 CD1 PHE A 15 0.796 4.838 2.644 1.00 0.83 C ATOM 234 CD2 PHE A 15 1.170 2.556 3.369 1.00 0.69 C ATOM 235 CE1 PHE A 15 2.179 5.049 2.593 1.00 0.95 C ATOM 236 CE2 PHE A 15 2.553 2.766 3.317 1.00 0.78 C ATOM 237 CZ PHE A 15 3.058 4.013 2.929 1.00 0.71 C ATOM 0 H PHE A 15 -2.776 4.809 2.000 1.00 0.27 H new ATOM 0 HA PHE A 15 -0.899 2.866 0.986 1.00 0.28 H new ATOM 0 HB2 PHE A 15 -1.701 4.268 3.428 1.00 0.31 H new ATOM 0 HB3 PHE A 15 -1.429 2.578 3.803 1.00 0.31 H new ATOM 0 HD1 PHE A 15 0.118 5.637 2.383 1.00 0.83 H new ATOM 0 HD2 PHE A 15 0.781 1.594 3.669 1.00 0.69 H new ATOM 0 HE1 PHE A 15 2.568 6.011 2.294 1.00 0.95 H new ATOM 0 HE2 PHE A 15 3.231 1.966 3.576 1.00 0.78 H new ATOM 0 HZ PHE A 15 4.125 4.175 2.889 1.00 0.71 H new ATOM 247 N LYS A 16 -3.565 1.589 2.442 1.00 0.26 N ATOM 248 CA LYS A 16 -4.314 0.291 2.542 1.00 0.27 C ATOM 249 C LYS A 16 -4.448 -0.355 1.152 1.00 0.27 C ATOM 250 O LYS A 16 -4.630 -1.548 1.025 1.00 0.30 O ATOM 251 CB LYS A 16 -5.684 0.659 3.126 1.00 0.28 C ATOM 252 CG LYS A 16 -6.751 0.761 2.022 1.00 0.29 C ATOM 253 CD LYS A 16 -6.397 1.904 1.067 1.00 0.27 C ATOM 254 CE LYS A 16 -7.664 2.596 0.570 1.00 0.30 C ATOM 255 NZ LYS A 16 -7.342 3.006 -0.836 1.00 0.30 N ATOM 0 H LYS A 16 -4.010 2.383 2.902 1.00 0.26 H new ATOM 0 HA LYS A 16 -3.801 -0.438 3.170 1.00 0.27 H new ATOM 0 HB2 LYS A 16 -5.984 -0.092 3.857 1.00 0.28 H new ATOM 0 HB3 LYS A 16 -5.613 1.609 3.656 1.00 0.28 H new ATOM 0 HG2 LYS A 16 -6.811 -0.179 1.473 1.00 0.29 H new ATOM 0 HG3 LYS A 16 -7.731 0.935 2.465 1.00 0.29 H new ATOM 0 HD2 LYS A 16 -5.757 2.625 1.575 1.00 0.27 H new ATOM 0 HD3 LYS A 16 -5.831 1.516 0.220 1.00 0.27 H new ATOM 0 HE2 LYS A 16 -8.521 1.924 0.601 1.00 0.30 H new ATOM 0 HE3 LYS A 16 -7.913 3.459 1.188 1.00 0.30 H new ATOM 0 HZ1 LYS A 16 -8.211 3.319 -1.314 1.00 0.30 H new ATOM 0 HZ2 LYS A 16 -6.654 3.786 -0.821 1.00 0.30 H new ATOM 0 HZ3 LYS A 16 -6.937 2.197 -1.349 1.00 0.30 H new ATOM 269 N THR A 17 -4.327 0.431 0.116 1.00 0.27 N ATOM 270 CA THR A 17 -4.410 -0.106 -1.259 1.00 0.29 C ATOM 271 C THR A 17 -3.034 -0.639 -1.596 1.00 0.29 C ATOM 272 O THR A 17 -2.882 -1.754 -2.053 1.00 0.30 O ATOM 273 CB THR A 17 -4.789 1.087 -2.133 1.00 0.31 C ATOM 274 OG1 THR A 17 -6.207 1.252 -2.113 1.00 0.32 O ATOM 275 CG2 THR A 17 -4.302 0.836 -3.555 1.00 0.34 C ATOM 0 H THR A 17 -4.172 1.438 0.173 1.00 0.27 H new ATOM 0 HA THR A 17 -5.136 -0.908 -1.395 1.00 0.29 H new ATOM 0 HB THR A 17 -4.323 1.996 -1.753 1.00 0.31 H new ATOM 0 HG1 THR A 17 -6.480 1.823 -2.861 1.00 0.32 H new ATOM 0 HG21 THR A 17 -4.569 1.684 -4.186 1.00 0.34 H new ATOM 0 HG22 THR A 17 -3.219 0.712 -3.552 1.00 0.34 H new ATOM 0 HG23 THR A 17 -4.769 -0.068 -3.945 1.00 0.34 H new ATOM 283 N LEU A 18 -2.018 0.123 -1.274 1.00 0.29 N ATOM 284 CA LEU A 18 -0.643 -0.377 -1.471 1.00 0.30 C ATOM 285 C LEU A 18 -0.490 -1.572 -0.532 1.00 0.28 C ATOM 286 O LEU A 18 0.208 -2.529 -0.814 1.00 0.29 O ATOM 287 CB LEU A 18 0.283 0.773 -1.049 1.00 0.31 C ATOM 288 CG LEU A 18 1.743 0.388 -1.325 1.00 0.36 C ATOM 289 CD1 LEU A 18 2.241 -0.551 -0.224 1.00 0.40 C ATOM 290 CD2 LEU A 18 1.848 -0.325 -2.678 1.00 0.40 C ATOM 0 H LEU A 18 -2.091 1.063 -0.886 1.00 0.29 H new ATOM 0 HA LEU A 18 -0.415 -0.682 -2.492 1.00 0.30 H new ATOM 0 HB2 LEU A 18 0.026 1.680 -1.597 1.00 0.31 H new ATOM 0 HB3 LEU A 18 0.148 0.992 0.010 1.00 0.31 H new ATOM 0 HG LEU A 18 2.352 1.292 -1.343 1.00 0.36 H new ATOM 0 HD11 LEU A 18 3.278 -0.824 -0.420 1.00 0.40 H new ATOM 0 HD12 LEU A 18 2.175 -0.048 0.741 1.00 0.40 H new ATOM 0 HD13 LEU A 18 1.626 -1.451 -0.207 1.00 0.40 H new ATOM 0 HD21 LEU A 18 2.887 -0.595 -2.867 1.00 0.40 H new ATOM 0 HD22 LEU A 18 1.236 -1.227 -2.663 1.00 0.40 H new ATOM 0 HD23 LEU A 18 1.496 0.339 -3.468 1.00 0.40 H new ATOM 302 N LEU A 19 -1.201 -1.531 0.574 1.00 0.27 N ATOM 303 CA LEU A 19 -1.155 -2.667 1.527 1.00 0.28 C ATOM 304 C LEU A 19 -1.952 -3.812 0.923 1.00 0.28 C ATOM 305 O LEU A 19 -1.492 -4.935 0.875 1.00 0.29 O ATOM 306 CB LEU A 19 -1.798 -2.171 2.819 1.00 0.29 C ATOM 307 CG LEU A 19 -0.908 -1.109 3.475 1.00 0.32 C ATOM 308 CD1 LEU A 19 -1.679 -0.415 4.597 1.00 0.38 C ATOM 309 CD2 LEU A 19 0.336 -1.776 4.064 1.00 0.45 C ATOM 0 H LEU A 19 -1.807 -0.758 0.849 1.00 0.27 H new ATOM 0 HA LEU A 19 -0.142 -3.017 1.727 1.00 0.28 H new ATOM 0 HB2 LEU A 19 -2.782 -1.752 2.608 1.00 0.29 H new ATOM 0 HB3 LEU A 19 -1.947 -3.006 3.504 1.00 0.29 H new ATOM 0 HG LEU A 19 -0.613 -0.376 2.724 1.00 0.32 H new ATOM 0 HD11 LEU A 19 -1.044 0.339 5.062 1.00 0.38 H new ATOM 0 HD12 LEU A 19 -2.569 0.062 4.186 1.00 0.38 H new ATOM 0 HD13 LEU A 19 -1.975 -1.151 5.345 1.00 0.38 H new ATOM 0 HD21 LEU A 19 0.968 -1.020 4.530 1.00 0.45 H new ATOM 0 HD22 LEU A 19 0.036 -2.510 4.812 1.00 0.45 H new ATOM 0 HD23 LEU A 19 0.892 -2.274 3.270 1.00 0.45 H new ATOM 321 N SER A 20 -3.124 -3.529 0.392 1.00 0.29 N ATOM 322 CA SER A 20 -3.891 -4.614 -0.280 1.00 0.30 C ATOM 323 C SER A 20 -3.000 -5.141 -1.407 1.00 0.29 C ATOM 324 O SER A 20 -2.937 -6.328 -1.678 1.00 0.30 O ATOM 325 CB SER A 20 -5.153 -3.949 -0.835 1.00 0.34 C ATOM 326 OG SER A 20 -5.873 -4.881 -1.637 1.00 0.64 O ATOM 0 H SER A 20 -3.568 -2.611 0.398 1.00 0.29 H new ATOM 0 HA SER A 20 -4.167 -5.441 0.374 1.00 0.30 H new ATOM 0 HB2 SER A 20 -5.781 -3.598 -0.016 1.00 0.34 H new ATOM 0 HB3 SER A 20 -4.884 -3.075 -1.428 1.00 0.34 H new ATOM 0 HG SER A 20 -6.681 -4.453 -1.990 1.00 0.64 H new ATOM 332 N ALA A 21 -2.264 -4.245 -2.030 1.00 0.30 N ATOM 333 CA ALA A 21 -1.333 -4.657 -3.105 1.00 0.30 C ATOM 334 C ALA A 21 -0.241 -5.535 -2.518 1.00 0.29 C ATOM 335 O ALA A 21 0.064 -6.599 -3.023 1.00 0.30 O ATOM 336 CB ALA A 21 -0.745 -3.357 -3.642 1.00 0.33 C ATOM 0 H ALA A 21 -2.277 -3.245 -1.830 1.00 0.30 H new ATOM 0 HA ALA A 21 -1.825 -5.229 -3.891 1.00 0.30 H new ATOM 0 HB1 ALA A 21 -0.043 -3.580 -4.445 1.00 0.33 H new ATOM 0 HB2 ALA A 21 -1.547 -2.726 -4.026 1.00 0.33 H new ATOM 0 HB3 ALA A 21 -0.225 -2.834 -2.839 1.00 0.33 H new ATOM 342 N VAL A 22 0.327 -5.102 -1.436 1.00 0.27 N ATOM 343 CA VAL A 22 1.388 -5.901 -0.773 1.00 0.27 C ATOM 344 C VAL A 22 0.788 -7.192 -0.235 1.00 0.25 C ATOM 345 O VAL A 22 1.370 -8.251 -0.344 1.00 0.26 O ATOM 346 CB VAL A 22 1.872 -4.989 0.336 1.00 0.28 C ATOM 347 CG1 VAL A 22 1.415 -5.506 1.707 1.00 0.29 C ATOM 348 CG2 VAL A 22 3.391 -4.935 0.285 1.00 0.31 C ATOM 0 H VAL A 22 0.101 -4.220 -0.976 1.00 0.27 H new ATOM 0 HA VAL A 22 2.202 -6.202 -1.432 1.00 0.27 H new ATOM 0 HB VAL A 22 1.451 -3.993 0.195 1.00 0.28 H new ATOM 0 HG11 VAL A 22 1.774 -4.835 2.487 1.00 0.29 H new ATOM 0 HG12 VAL A 22 0.326 -5.546 1.736 1.00 0.29 H new ATOM 0 HG13 VAL A 22 1.819 -6.505 1.873 1.00 0.29 H new ATOM 0 HG21 VAL A 22 3.759 -4.282 1.077 1.00 0.31 H new ATOM 0 HG22 VAL A 22 3.796 -5.938 0.424 1.00 0.31 H new ATOM 0 HG23 VAL A 22 3.709 -4.546 -0.682 1.00 0.31 H new ATOM 358 N GLY A 23 -0.401 -7.111 0.304 1.00 0.26 N ATOM 359 CA GLY A 23 -1.080 -8.339 0.805 1.00 0.27 C ATOM 360 C GLY A 23 -1.181 -9.318 -0.363 1.00 0.25 C ATOM 361 O GLY A 23 -1.254 -10.507 -0.189 1.00 0.27 O ATOM 0 H GLY A 23 -0.930 -6.246 0.418 1.00 0.26 H new ATOM 0 HA2 GLY A 23 -0.516 -8.780 1.627 1.00 0.27 H new ATOM 0 HA3 GLY A 23 -2.071 -8.099 1.190 1.00 0.27 H new ATOM 365 N SER A 24 -1.142 -8.812 -1.564 1.00 0.25 N ATOM 366 CA SER A 24 -1.198 -9.716 -2.754 1.00 0.27 C ATOM 367 C SER A 24 0.224 -9.985 -3.274 1.00 0.24 C ATOM 368 O SER A 24 0.499 -11.001 -3.875 1.00 0.25 O ATOM 369 CB SER A 24 -2.022 -8.961 -3.797 1.00 0.32 C ATOM 370 OG SER A 24 -2.101 -9.741 -4.986 1.00 0.51 O ATOM 0 H SER A 24 -1.074 -7.817 -1.776 1.00 0.25 H new ATOM 0 HA SER A 24 -1.641 -10.684 -2.519 1.00 0.27 H new ATOM 0 HB2 SER A 24 -3.022 -8.761 -3.412 1.00 0.32 H new ATOM 0 HB3 SER A 24 -1.563 -7.996 -4.011 1.00 0.32 H new ATOM 0 HG SER A 24 -2.630 -9.261 -5.657 1.00 0.51 H new ATOM 376 N ALA A 25 1.135 -9.093 -3.014 1.00 0.26 N ATOM 377 CA ALA A 25 2.548 -9.294 -3.477 1.00 0.28 C ATOM 378 C ALA A 25 3.337 -10.079 -2.426 1.00 0.27 C ATOM 379 O ALA A 25 4.332 -10.711 -2.720 1.00 0.31 O ATOM 380 CB ALA A 25 3.115 -7.881 -3.639 1.00 0.35 C ATOM 0 H ALA A 25 0.969 -8.228 -2.500 1.00 0.26 H new ATOM 0 HA ALA A 25 2.606 -9.862 -4.405 1.00 0.28 H new ATOM 0 HB1 ALA A 25 4.150 -7.941 -3.977 1.00 0.35 H new ATOM 0 HB2 ALA A 25 2.524 -7.334 -4.374 1.00 0.35 H new ATOM 0 HB3 ALA A 25 3.075 -7.361 -2.682 1.00 0.35 H new ATOM 386 N LEU A 26 2.884 -10.044 -1.206 1.00 0.25 N ATOM 387 CA LEU A 26 3.567 -10.778 -0.108 1.00 0.27 C ATOM 388 C LEU A 26 2.782 -12.050 0.214 1.00 0.27 C ATOM 389 O LEU A 26 3.340 -13.114 0.400 1.00 0.32 O ATOM 390 CB LEU A 26 3.529 -9.806 1.075 1.00 0.30 C ATOM 391 CG LEU A 26 4.786 -9.981 1.928 1.00 0.45 C ATOM 392 CD1 LEU A 26 5.910 -9.107 1.371 1.00 0.67 C ATOM 393 CD2 LEU A 26 4.487 -9.562 3.367 1.00 0.56 C ATOM 0 H LEU A 26 2.053 -9.527 -0.918 1.00 0.25 H new ATOM 0 HA LEU A 26 4.584 -11.080 -0.357 1.00 0.27 H new ATOM 0 HB2 LEU A 26 3.464 -8.780 0.713 1.00 0.30 H new ATOM 0 HB3 LEU A 26 2.640 -9.988 1.679 1.00 0.30 H new ATOM 0 HG LEU A 26 5.094 -11.026 1.907 1.00 0.45 H new ATOM 0 HD11 LEU A 26 6.805 -9.233 1.980 1.00 0.67 H new ATOM 0 HD12 LEU A 26 6.126 -9.402 0.344 1.00 0.67 H new ATOM 0 HD13 LEU A 26 5.602 -8.062 1.391 1.00 0.67 H new ATOM 0 HD21 LEU A 26 5.383 -9.686 3.976 1.00 0.56 H new ATOM 0 HD22 LEU A 26 4.178 -8.517 3.385 1.00 0.56 H new ATOM 0 HD23 LEU A 26 3.686 -10.184 3.768 1.00 0.56 H new ATOM 405 N SER A 27 1.481 -11.936 0.276 1.00 0.24 N ATOM 406 CA SER A 27 0.625 -13.114 0.586 1.00 0.26 C ATOM 407 C SER A 27 0.263 -13.884 -0.693 1.00 0.24 C ATOM 408 O SER A 27 0.171 -15.093 -0.685 1.00 0.30 O ATOM 409 CB SER A 27 -0.619 -12.500 1.216 1.00 0.29 C ATOM 410 OG SER A 27 -0.949 -13.188 2.420 1.00 0.37 O ATOM 0 H SER A 27 0.972 -11.066 0.123 1.00 0.24 H new ATOM 0 HA SER A 27 1.121 -13.834 1.238 1.00 0.26 H new ATOM 0 HB2 SER A 27 -0.446 -11.445 1.427 1.00 0.29 H new ATOM 0 HB3 SER A 27 -1.454 -12.553 0.517 1.00 0.29 H new ATOM 0 HG SER A 27 -1.087 -14.139 2.226 1.00 0.37 H new ATOM 416 N SER A 28 0.061 -13.202 -1.797 1.00 0.21 N ATOM 417 CA SER A 28 -0.293 -13.925 -3.060 1.00 0.23 C ATOM 418 C SER A 28 0.973 -14.258 -3.859 1.00 0.27 C ATOM 419 O SER A 28 1.255 -15.408 -4.127 1.00 0.35 O ATOM 420 CB SER A 28 -1.203 -12.968 -3.828 1.00 0.24 C ATOM 421 OG SER A 28 -2.348 -13.675 -4.290 1.00 0.32 O ATOM 0 H SER A 28 0.125 -12.187 -1.878 1.00 0.21 H new ATOM 0 HA SER A 28 -0.790 -14.876 -2.868 1.00 0.23 H new ATOM 0 HB2 SER A 28 -1.507 -12.142 -3.185 1.00 0.24 H new ATOM 0 HB3 SER A 28 -0.665 -12.534 -4.671 1.00 0.24 H new ATOM 0 HG SER A 28 -2.948 -13.855 -3.536 1.00 0.32 H new ATOM 427 N SER A 29 1.750 -13.272 -4.229 1.00 0.30 N ATOM 428 CA SER A 29 3.007 -13.564 -4.997 1.00 0.37 C ATOM 429 C SER A 29 4.059 -14.232 -4.093 1.00 0.40 C ATOM 430 O SER A 29 5.006 -14.823 -4.575 1.00 0.50 O ATOM 431 CB SER A 29 3.514 -12.210 -5.495 1.00 0.43 C ATOM 432 OG SER A 29 4.368 -12.415 -6.618 1.00 0.53 O ATOM 0 H SER A 29 1.575 -12.286 -4.037 1.00 0.30 H new ATOM 0 HA SER A 29 2.818 -14.252 -5.821 1.00 0.37 H new ATOM 0 HB2 SER A 29 2.674 -11.573 -5.773 1.00 0.43 H new ATOM 0 HB3 SER A 29 4.055 -11.696 -4.700 1.00 0.43 H new ATOM 0 HG SER A 29 4.695 -11.550 -6.943 1.00 0.53 H new ATOM 438 N GLY A 30 3.903 -14.144 -2.791 1.00 0.37 N ATOM 439 CA GLY A 30 4.891 -14.778 -1.862 1.00 0.44 C ATOM 440 C GLY A 30 4.257 -16.005 -1.201 1.00 0.45 C ATOM 441 O GLY A 30 4.693 -17.121 -1.403 1.00 0.54 O ATOM 0 H GLY A 30 3.132 -13.659 -2.333 1.00 0.37 H new ATOM 0 HA2 GLY A 30 5.787 -15.069 -2.411 1.00 0.44 H new ATOM 0 HA3 GLY A 30 5.202 -14.062 -1.101 1.00 0.44 H new ATOM 445 N GLY A 31 3.230 -15.804 -0.412 1.00 0.42 N ATOM 446 CA GLY A 31 2.555 -16.958 0.270 1.00 0.48 C ATOM 447 C GLY A 31 1.628 -17.712 -0.703 1.00 0.45 C ATOM 448 O GLY A 31 1.077 -18.738 -0.358 1.00 0.51 O ATOM 0 H GLY A 31 2.827 -14.889 -0.209 1.00 0.42 H new ATOM 0 HA2 GLY A 31 3.307 -17.642 0.664 1.00 0.48 H new ATOM 0 HA3 GLY A 31 1.977 -16.595 1.120 1.00 0.48 H new ATOM 452 N GLN A 32 1.449 -17.213 -1.909 1.00 0.40 N ATOM 453 CA GLN A 32 0.554 -17.894 -2.906 1.00 0.42 C ATOM 454 C GLN A 32 -0.900 -17.944 -2.403 1.00 0.40 C ATOM 455 O GLN A 32 -1.642 -18.861 -2.716 1.00 0.47 O ATOM 456 CB GLN A 32 1.129 -19.305 -3.080 1.00 0.53 C ATOM 457 CG GLN A 32 1.058 -19.705 -4.562 1.00 0.60 C ATOM 458 CD GLN A 32 0.220 -20.976 -4.725 1.00 0.68 C ATOM 459 OE1 GLN A 32 0.651 -21.922 -5.349 1.00 0.78 O ATOM 460 NE2 GLN A 32 -0.967 -21.041 -4.194 1.00 0.70 N ATOM 0 H GLN A 32 1.888 -16.357 -2.247 1.00 0.40 H new ATOM 0 HA GLN A 32 0.526 -17.355 -3.853 1.00 0.42 H new ATOM 0 HB2 GLN A 32 2.162 -19.334 -2.733 1.00 0.53 H new ATOM 0 HB3 GLN A 32 0.568 -20.016 -2.473 1.00 0.53 H new ATOM 0 HG2 GLN A 32 0.620 -18.894 -5.145 1.00 0.60 H new ATOM 0 HG3 GLN A 32 2.063 -19.870 -4.950 1.00 0.60 H new ATOM 0 HE21 GLN A 32 -1.335 -20.248 -3.668 1.00 0.70 H new ATOM 0 HE22 GLN A 32 -1.529 -21.885 -4.304 1.00 0.70 H new ATOM 469 N GLU A 33 -1.312 -16.961 -1.638 1.00 0.35 N ATOM 470 CA GLU A 33 -2.713 -16.933 -1.116 1.00 0.39 C ATOM 471 C GLU A 33 -3.576 -15.979 -1.961 1.00 0.40 C ATOM 472 O GLU A 33 -4.653 -16.389 -2.361 1.00 0.52 O ATOM 473 CB GLU A 33 -2.595 -16.420 0.324 1.00 0.41 C ATOM 474 CG GLU A 33 -1.742 -17.389 1.159 1.00 0.48 C ATOM 475 CD GLU A 33 -1.179 -16.667 2.388 1.00 0.50 C ATOM 476 OE1 GLU A 33 -0.531 -15.644 2.211 1.00 0.45 O ATOM 477 OE2 GLU A 33 -1.403 -17.149 3.484 1.00 0.65 O ATOM 478 OXT GLU A 33 -3.143 -14.857 -2.198 1.00 0.37 O ATOM 0 H GLU A 33 -0.733 -16.172 -1.352 1.00 0.35 H new ATOM 0 HA GLU A 33 -3.188 -17.913 -1.159 1.00 0.39 H new ATOM 0 HB2 GLU A 33 -2.144 -15.428 0.330 1.00 0.41 H new ATOM 0 HB3 GLU A 33 -3.586 -16.322 0.766 1.00 0.41 H new ATOM 0 HG2 GLU A 33 -2.346 -18.240 1.472 1.00 0.48 H new ATOM 0 HG3 GLU A 33 -0.926 -17.783 0.553 1.00 0.48 H new TER 485 GLU A 33