USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=11 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 Single : A 1 GLY N :NH3+ -120:sc= 0.119 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= 0.841 (180deg=0.788) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc=-0.00292 USER MOD Single : A 16 LYS NZ :NH3+ 158:sc= -0.646! (180deg=-1.66!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 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 -68:sc= 1.16 USER MOD Single : A 28 SER OG : rot 36:sc= 1.16 USER MOD Single : A 29 SER OG : rot -37:sc= 0.0774 USER MOD Single : A 32 GLN : amide:sc= 0.8 K(o=0.8,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.698 13.188 -4.655 1.00 0.56 N ATOM 2 CA GLY A 1 2.211 13.887 -3.431 1.00 0.43 C ATOM 3 C GLY A 1 1.612 15.296 -3.351 1.00 0.40 C ATOM 4 O GLY A 1 0.725 15.634 -4.107 1.00 0.46 O ATOM 0 H1 GLY A 1 1.188 12.326 -4.375 1.00 0.56 H new ATOM 0 H2 GLY A 1 1.052 13.820 -5.171 1.00 0.56 H new ATOM 0 H3 GLY A 1 2.497 12.933 -5.270 1.00 0.56 H new ATOM 0 HA2 GLY A 1 1.948 13.319 -2.539 1.00 0.43 H new ATOM 0 HA3 GLY A 1 3.299 13.945 -3.463 1.00 0.43 H new ATOM 10 N PHE A 2 2.094 16.123 -2.451 1.00 0.34 N ATOM 11 CA PHE A 2 1.565 17.504 -2.331 1.00 0.35 C ATOM 12 C PHE A 2 2.600 18.350 -1.611 1.00 0.32 C ATOM 13 O PHE A 2 3.069 19.341 -2.135 1.00 0.38 O ATOM 14 CB PHE A 2 0.280 17.410 -1.492 1.00 0.34 C ATOM 15 CG PHE A 2 -0.462 18.734 -1.512 1.00 0.42 C ATOM 16 CD1 PHE A 2 0.053 19.840 -2.207 1.00 0.48 C ATOM 17 CD2 PHE A 2 -1.672 18.849 -0.822 1.00 0.49 C ATOM 18 CE1 PHE A 2 -0.648 21.053 -2.212 1.00 0.57 C ATOM 19 CE2 PHE A 2 -2.371 20.062 -0.825 1.00 0.60 C ATOM 20 CZ PHE A 2 -1.859 21.163 -1.521 1.00 0.62 C ATOM 0 H PHE A 2 2.838 15.890 -1.793 1.00 0.34 H new ATOM 0 HA PHE A 2 1.356 17.953 -3.302 1.00 0.35 H new ATOM 0 HB2 PHE A 2 -0.361 16.620 -1.884 1.00 0.34 H new ATOM 0 HB3 PHE A 2 0.527 17.140 -0.465 1.00 0.34 H new ATOM 0 HD1 PHE A 2 0.990 19.756 -2.738 1.00 0.48 H new ATOM 0 HD2 PHE A 2 -2.069 18.000 -0.285 1.00 0.49 H new ATOM 0 HE1 PHE A 2 -0.253 21.903 -2.749 1.00 0.57 H new ATOM 0 HE2 PHE A 2 -3.305 20.148 -0.290 1.00 0.60 H new ATOM 0 HZ PHE A 2 -2.399 22.098 -1.524 1.00 0.62 H new ATOM 30 N PHE A 3 2.951 17.985 -0.399 1.00 0.27 N ATOM 31 CA PHE A 3 3.929 18.808 0.329 1.00 0.30 C ATOM 32 C PHE A 3 4.838 17.993 1.259 1.00 0.30 C ATOM 33 O PHE A 3 6.007 18.297 1.395 1.00 0.35 O ATOM 34 CB PHE A 3 3.055 19.755 1.127 1.00 0.32 C ATOM 35 CG PHE A 3 2.055 18.999 1.948 1.00 0.30 C ATOM 36 CD1 PHE A 3 0.849 18.625 1.371 1.00 0.31 C ATOM 37 CD2 PHE A 3 2.335 18.671 3.272 1.00 0.31 C ATOM 38 CE1 PHE A 3 -0.087 17.916 2.108 1.00 0.31 C ATOM 39 CE2 PHE A 3 1.400 17.959 4.017 1.00 0.32 C ATOM 40 CZ PHE A 3 0.183 17.578 3.430 1.00 0.31 C ATOM 0 H PHE A 3 2.602 17.165 0.098 1.00 0.27 H new ATOM 0 HA PHE A 3 4.621 19.305 -0.351 1.00 0.30 H new ATOM 0 HB2 PHE A 3 3.677 20.368 1.779 1.00 0.32 H new ATOM 0 HB3 PHE A 3 2.536 20.434 0.451 1.00 0.32 H new ATOM 0 HD1 PHE A 3 0.639 18.887 0.345 1.00 0.31 H new ATOM 0 HD2 PHE A 3 3.273 18.968 3.718 1.00 0.31 H new ATOM 0 HE1 PHE A 3 -1.024 17.627 1.656 1.00 0.31 H new ATOM 0 HE2 PHE A 3 1.610 17.700 5.044 1.00 0.32 H new ATOM 0 HZ PHE A 3 -0.543 17.023 4.005 1.00 0.31 H new ATOM 50 N ALA A 4 4.316 16.996 1.935 1.00 0.26 N ATOM 51 CA ALA A 4 5.174 16.229 2.890 1.00 0.30 C ATOM 52 C ALA A 4 4.460 14.995 3.451 1.00 0.28 C ATOM 53 O ALA A 4 5.008 13.903 3.505 1.00 0.33 O ATOM 54 CB ALA A 4 5.398 17.233 4.016 1.00 0.35 C ATOM 0 H ALA A 4 3.347 16.685 1.868 1.00 0.26 H new ATOM 0 HA ALA A 4 6.082 15.857 2.416 1.00 0.30 H new ATOM 0 HB1 ALA A 4 6.022 16.781 4.787 1.00 0.35 H new ATOM 0 HB2 ALA A 4 5.895 18.119 3.620 1.00 0.35 H new ATOM 0 HB3 ALA A 4 4.438 17.517 4.446 1.00 0.35 H new ATOM 60 N LEU A 5 3.253 15.167 3.902 1.00 0.25 N ATOM 61 CA LEU A 5 2.507 14.032 4.488 1.00 0.25 C ATOM 62 C LEU A 5 1.267 13.714 3.662 1.00 0.19 C ATOM 63 O LEU A 5 0.578 12.760 3.954 1.00 0.20 O ATOM 64 CB LEU A 5 2.122 14.496 5.893 1.00 0.32 C ATOM 65 CG LEU A 5 0.911 15.420 5.804 1.00 0.31 C ATOM 66 CD1 LEU A 5 -0.369 14.593 5.915 1.00 0.32 C ATOM 67 CD2 LEU A 5 0.962 16.427 6.947 1.00 0.40 C ATOM 0 H LEU A 5 2.750 16.054 3.888 1.00 0.25 H new ATOM 0 HA LEU A 5 3.102 13.119 4.509 1.00 0.25 H new ATOM 0 HB2 LEU A 5 1.892 13.636 6.522 1.00 0.32 H new ATOM 0 HB3 LEU A 5 2.958 15.017 6.358 1.00 0.32 H new ATOM 0 HG LEU A 5 0.922 15.947 4.850 1.00 0.31 H new ATOM 0 HD11 LEU A 5 -1.235 15.252 5.852 1.00 0.32 H new ATOM 0 HD12 LEU A 5 -0.405 13.867 5.102 1.00 0.32 H new ATOM 0 HD13 LEU A 5 -0.382 14.069 6.870 1.00 0.32 H new ATOM 0 HD21 LEU A 5 0.098 17.089 6.887 1.00 0.40 H new ATOM 0 HD22 LEU A 5 0.948 15.897 7.900 1.00 0.40 H new ATOM 0 HD23 LEU A 5 1.876 17.016 6.873 1.00 0.40 H new ATOM 79 N ILE A 6 0.963 14.492 2.638 1.00 0.17 N ATOM 80 CA ILE A 6 -0.253 14.174 1.819 1.00 0.17 C ATOM 81 C ILE A 6 -0.416 12.643 1.589 1.00 0.16 C ATOM 82 O ILE A 6 -1.523 12.149 1.682 1.00 0.19 O ATOM 83 CB ILE A 6 -0.104 14.951 0.498 1.00 0.21 C ATOM 84 CG1 ILE A 6 -1.106 14.416 -0.545 1.00 0.27 C ATOM 85 CG2 ILE A 6 1.327 14.862 -0.037 1.00 0.21 C ATOM 86 CD1 ILE A 6 -0.554 13.172 -1.257 1.00 0.29 C ATOM 0 H ILE A 6 1.492 15.312 2.343 1.00 0.17 H new ATOM 0 HA ILE A 6 -1.162 14.476 2.340 1.00 0.17 H new ATOM 0 HB ILE A 6 -0.322 16.001 0.692 1.00 0.21 H new ATOM 0 HG12 ILE A 6 -2.048 14.170 -0.055 1.00 0.27 H new ATOM 0 HG13 ILE A 6 -1.321 15.193 -1.279 1.00 0.27 H new ATOM 0 HG21 ILE A 6 1.402 15.420 -0.970 1.00 0.21 H new ATOM 0 HG22 ILE A 6 2.016 15.284 0.695 1.00 0.21 H new ATOM 0 HG23 ILE A 6 1.584 13.818 -0.217 1.00 0.21 H new ATOM 0 HD11 ILE A 6 -1.282 12.817 -1.986 1.00 0.29 H new ATOM 0 HD12 ILE A 6 0.375 13.427 -1.766 1.00 0.29 H new ATOM 0 HD13 ILE A 6 -0.363 12.388 -0.524 1.00 0.29 H new ATOM 98 N PRO A 7 0.672 11.914 1.323 1.00 0.18 N ATOM 99 CA PRO A 7 0.546 10.442 1.123 1.00 0.23 C ATOM 100 C PRO A 7 0.333 9.702 2.461 1.00 0.22 C ATOM 101 O PRO A 7 0.004 8.529 2.471 1.00 0.26 O ATOM 102 CB PRO A 7 1.885 10.041 0.512 1.00 0.29 C ATOM 103 CG PRO A 7 2.850 11.081 0.976 1.00 0.28 C ATOM 104 CD PRO A 7 2.074 12.355 1.170 1.00 0.22 C ATOM 0 HA PRO A 7 -0.311 10.187 0.499 1.00 0.23 H new ATOM 0 HB2 PRO A 7 2.187 9.047 0.842 1.00 0.29 H new ATOM 0 HB3 PRO A 7 1.829 10.012 -0.576 1.00 0.29 H new ATOM 0 HG2 PRO A 7 3.326 10.775 1.908 1.00 0.28 H new ATOM 0 HG3 PRO A 7 3.645 11.223 0.243 1.00 0.28 H new ATOM 0 HD2 PRO A 7 2.417 12.899 2.050 1.00 0.22 H new ATOM 0 HD3 PRO A 7 2.189 13.024 0.317 1.00 0.22 H new ATOM 112 N LYS A 8 0.513 10.361 3.591 1.00 0.19 N ATOM 113 CA LYS A 8 0.313 9.656 4.897 1.00 0.22 C ATOM 114 C LYS A 8 -1.059 9.990 5.482 1.00 0.19 C ATOM 115 O LYS A 8 -1.711 9.145 6.058 1.00 0.21 O ATOM 116 CB LYS A 8 1.423 10.162 5.812 1.00 0.27 C ATOM 117 CG LYS A 8 2.761 9.547 5.384 1.00 0.33 C ATOM 118 CD LYS A 8 3.643 10.626 4.745 1.00 0.34 C ATOM 119 CE LYS A 8 4.154 11.575 5.831 1.00 0.37 C ATOM 120 NZ LYS A 8 5.402 12.178 5.266 1.00 0.40 N ATOM 0 H LYS A 8 0.786 11.341 3.660 1.00 0.19 H new ATOM 0 HA LYS A 8 0.351 8.573 4.780 1.00 0.22 H new ATOM 0 HB2 LYS A 8 1.479 11.250 5.765 1.00 0.27 H new ATOM 0 HB3 LYS A 8 1.204 9.898 6.847 1.00 0.27 H new ATOM 0 HG2 LYS A 8 3.266 9.114 6.247 1.00 0.33 H new ATOM 0 HG3 LYS A 8 2.590 8.736 4.676 1.00 0.33 H new ATOM 0 HD2 LYS A 8 4.483 10.164 4.226 1.00 0.34 H new ATOM 0 HD3 LYS A 8 3.074 11.182 4.000 1.00 0.34 H new ATOM 0 HE2 LYS A 8 3.416 12.342 6.063 1.00 0.37 H new ATOM 0 HE3 LYS A 8 4.360 11.039 6.758 1.00 0.37 H new ATOM 0 HZ1 LYS A 8 5.917 12.678 6.018 1.00 0.40 H new ATOM 0 HZ2 LYS A 8 6.004 11.426 4.874 1.00 0.40 H new ATOM 0 HZ3 LYS A 8 5.153 12.849 4.512 1.00 0.40 H new ATOM 134 N ILE A 9 -1.518 11.206 5.320 1.00 0.17 N ATOM 135 CA ILE A 9 -2.873 11.557 5.853 1.00 0.18 C ATOM 136 C ILE A 9 -3.907 10.720 5.127 1.00 0.16 C ATOM 137 O ILE A 9 -4.886 10.282 5.702 1.00 0.19 O ATOM 138 CB ILE A 9 -3.077 13.052 5.594 1.00 0.22 C ATOM 139 CG1 ILE A 9 -4.447 13.493 6.124 1.00 0.27 C ATOM 140 CG2 ILE A 9 -3.004 13.355 4.092 1.00 0.21 C ATOM 141 CD1 ILE A 9 -4.750 12.781 7.444 1.00 0.29 C ATOM 0 H ILE A 9 -1.022 11.963 4.849 1.00 0.17 H new ATOM 0 HA ILE A 9 -2.968 11.355 6.920 1.00 0.18 H new ATOM 0 HB ILE A 9 -2.286 13.597 6.109 1.00 0.22 H new ATOM 0 HG12 ILE A 9 -4.459 14.573 6.272 1.00 0.27 H new ATOM 0 HG13 ILE A 9 -5.221 13.264 5.391 1.00 0.27 H new ATOM 0 HG21 ILE A 9 -3.151 14.423 3.929 1.00 0.21 H new ATOM 0 HG22 ILE A 9 -2.027 13.061 3.709 1.00 0.21 H new ATOM 0 HG23 ILE A 9 -3.782 12.797 3.570 1.00 0.21 H new ATOM 0 HD11 ILE A 9 -5.725 13.100 7.814 1.00 0.29 H new ATOM 0 HD12 ILE A 9 -4.758 11.703 7.283 1.00 0.29 H new ATOM 0 HD13 ILE A 9 -3.984 13.032 8.177 1.00 0.29 H new ATOM 153 N ILE A 10 -3.662 10.425 3.881 1.00 0.13 N ATOM 154 CA ILE A 10 -4.607 9.547 3.167 1.00 0.14 C ATOM 155 C ILE A 10 -4.243 8.089 3.472 1.00 0.13 C ATOM 156 O ILE A 10 -4.638 7.192 2.769 1.00 0.16 O ATOM 157 CB ILE A 10 -4.482 9.858 1.668 1.00 0.17 C ATOM 158 CG1 ILE A 10 -3.049 9.586 1.180 1.00 0.17 C ATOM 159 CG2 ILE A 10 -4.835 11.329 1.421 1.00 0.21 C ATOM 160 CD1 ILE A 10 -2.869 10.143 -0.236 1.00 0.23 C ATOM 0 H ILE A 10 -2.861 10.751 3.340 1.00 0.13 H new ATOM 0 HA ILE A 10 -5.638 9.711 3.481 1.00 0.14 H new ATOM 0 HB ILE A 10 -5.169 9.215 1.117 1.00 0.17 H new ATOM 0 HG12 ILE A 10 -2.331 10.049 1.857 1.00 0.17 H new ATOM 0 HG13 ILE A 10 -2.850 8.514 1.187 1.00 0.17 H new ATOM 0 HG21 ILE A 10 -4.747 11.551 0.357 1.00 0.21 H new ATOM 0 HG22 ILE A 10 -5.858 11.517 1.747 1.00 0.21 H new ATOM 0 HG23 ILE A 10 -4.152 11.966 1.983 1.00 0.21 H new ATOM 0 HD11 ILE A 10 -1.852 9.948 -0.577 1.00 0.23 H new ATOM 0 HD12 ILE A 10 -3.577 9.660 -0.910 1.00 0.23 H new ATOM 0 HD13 ILE A 10 -3.050 11.218 -0.230 1.00 0.23 H new ATOM 172 N SER A 11 -3.507 7.841 4.539 1.00 0.13 N ATOM 173 CA SER A 11 -3.150 6.430 4.880 1.00 0.16 C ATOM 174 C SER A 11 -4.427 5.581 4.888 1.00 0.16 C ATOM 175 O SER A 11 -4.462 4.479 4.373 1.00 0.22 O ATOM 176 CB SER A 11 -2.507 6.490 6.269 1.00 0.19 C ATOM 177 OG SER A 11 -2.400 5.171 6.793 1.00 0.27 O ATOM 0 H SER A 11 -3.145 8.550 5.177 1.00 0.13 H new ATOM 0 HA SER A 11 -2.465 5.979 4.162 1.00 0.16 H new ATOM 0 HB2 SER A 11 -1.521 6.950 6.207 1.00 0.19 H new ATOM 0 HB3 SER A 11 -3.107 7.111 6.934 1.00 0.19 H new ATOM 0 HG SER A 11 -1.988 5.204 7.681 1.00 0.27 H new ATOM 183 N SER A 12 -5.493 6.109 5.425 1.00 0.16 N ATOM 184 CA SER A 12 -6.779 5.347 5.419 1.00 0.19 C ATOM 185 C SER A 12 -7.290 5.200 3.964 1.00 0.17 C ATOM 186 O SER A 12 -7.435 4.089 3.478 1.00 0.20 O ATOM 187 CB SER A 12 -7.739 6.163 6.291 1.00 0.22 C ATOM 188 OG SER A 12 -9.080 5.925 5.877 1.00 0.31 O ATOM 0 H SER A 12 -5.532 7.028 5.865 1.00 0.16 H new ATOM 0 HA SER A 12 -6.676 4.335 5.810 1.00 0.19 H new ATOM 0 HB2 SER A 12 -7.617 5.888 7.339 1.00 0.22 H new ATOM 0 HB3 SER A 12 -7.506 7.225 6.211 1.00 0.22 H new ATOM 0 HG SER A 12 -9.693 6.446 6.437 1.00 0.31 H new ATOM 194 N PRO A 13 -7.526 6.319 3.295 1.00 0.16 N ATOM 195 CA PRO A 13 -7.996 6.284 1.881 1.00 0.18 C ATOM 196 C PRO A 13 -6.825 6.128 0.884 1.00 0.18 C ATOM 197 O PRO A 13 -6.850 6.693 -0.194 1.00 0.22 O ATOM 198 CB PRO A 13 -8.663 7.645 1.703 1.00 0.20 C ATOM 199 CG PRO A 13 -8.007 8.550 2.700 1.00 0.19 C ATOM 200 CD PRO A 13 -7.398 7.695 3.785 1.00 0.17 C ATOM 0 HA PRO A 13 -8.656 5.439 1.687 1.00 0.18 H new ATOM 0 HB2 PRO A 13 -8.528 8.018 0.688 1.00 0.20 H new ATOM 0 HB3 PRO A 13 -9.737 7.581 1.879 1.00 0.20 H new ATOM 0 HG2 PRO A 13 -7.239 9.155 2.217 1.00 0.19 H new ATOM 0 HG3 PRO A 13 -8.736 9.240 3.124 1.00 0.19 H new ATOM 0 HD2 PRO A 13 -6.354 7.958 3.957 1.00 0.17 H new ATOM 0 HD3 PRO A 13 -7.920 7.827 4.733 1.00 0.17 H new ATOM 208 N LEU A 14 -5.802 5.379 1.225 1.00 0.16 N ATOM 209 CA LEU A 14 -4.646 5.221 0.285 1.00 0.17 C ATOM 210 C LEU A 14 -3.719 4.083 0.730 1.00 0.18 C ATOM 211 O LEU A 14 -3.490 3.139 0.002 1.00 0.21 O ATOM 212 CB LEU A 14 -3.907 6.557 0.379 1.00 0.17 C ATOM 213 CG LEU A 14 -3.203 6.893 -0.931 1.00 0.22 C ATOM 214 CD1 LEU A 14 -2.109 5.863 -1.217 1.00 0.31 C ATOM 215 CD2 LEU A 14 -4.214 6.897 -2.079 1.00 0.29 C ATOM 0 H LEU A 14 -5.718 4.874 2.107 1.00 0.16 H new ATOM 0 HA LEU A 14 -4.972 4.976 -0.726 1.00 0.17 H new ATOM 0 HB2 LEU A 14 -4.613 7.349 0.629 1.00 0.17 H new ATOM 0 HB3 LEU A 14 -3.176 6.515 1.187 1.00 0.17 H new ATOM 0 HG LEU A 14 -2.751 7.881 -0.844 1.00 0.22 H new ATOM 0 HD11 LEU A 14 -1.612 6.111 -2.155 1.00 0.31 H new ATOM 0 HD12 LEU A 14 -1.380 5.872 -0.406 1.00 0.31 H new ATOM 0 HD13 LEU A 14 -2.554 4.871 -1.294 1.00 0.31 H new ATOM 0 HD21 LEU A 14 -3.704 7.138 -3.012 1.00 0.29 H new ATOM 0 HD22 LEU A 14 -4.675 5.913 -2.161 1.00 0.29 H new ATOM 0 HD23 LEU A 14 -4.984 7.643 -1.883 1.00 0.29 H new ATOM 227 N PHE A 15 -3.178 4.172 1.920 1.00 0.17 N ATOM 228 CA PHE A 15 -2.247 3.099 2.412 1.00 0.20 C ATOM 229 C PHE A 15 -2.896 1.726 2.314 1.00 0.18 C ATOM 230 O PHE A 15 -2.292 0.794 1.838 1.00 0.20 O ATOM 231 CB PHE A 15 -1.971 3.424 3.864 1.00 0.22 C ATOM 232 CG PHE A 15 -0.483 3.543 4.088 1.00 0.39 C ATOM 233 CD1 PHE A 15 0.266 2.411 4.426 1.00 0.69 C ATOM 234 CD2 PHE A 15 0.148 4.785 3.955 1.00 0.67 C ATOM 235 CE1 PHE A 15 1.647 2.521 4.632 1.00 0.88 C ATOM 236 CE2 PHE A 15 1.528 4.895 4.160 1.00 0.85 C ATOM 237 CZ PHE A 15 2.277 3.764 4.499 1.00 0.85 C ATOM 0 H PHE A 15 -3.338 4.938 2.574 1.00 0.17 H new ATOM 0 HA PHE A 15 -1.337 3.071 1.813 1.00 0.20 H new ATOM 0 HB2 PHE A 15 -2.465 4.356 4.138 1.00 0.22 H new ATOM 0 HB3 PHE A 15 -2.383 2.645 4.505 1.00 0.22 H new ATOM 0 HD1 PHE A 15 -0.221 1.452 4.528 1.00 0.69 H new ATOM 0 HD2 PHE A 15 -0.430 5.659 3.694 1.00 0.67 H new ATOM 0 HE1 PHE A 15 2.226 1.647 4.893 1.00 0.88 H new ATOM 0 HE2 PHE A 15 2.015 5.854 4.056 1.00 0.85 H new ATOM 0 HZ PHE A 15 3.342 3.849 4.658 1.00 0.85 H new ATOM 247 N LYS A 16 -4.124 1.588 2.751 1.00 0.18 N ATOM 248 CA LYS A 16 -4.792 0.253 2.652 1.00 0.18 C ATOM 249 C LYS A 16 -4.733 -0.245 1.197 1.00 0.17 C ATOM 250 O LYS A 16 -4.801 -1.428 0.942 1.00 0.18 O ATOM 251 CB LYS A 16 -6.230 0.465 3.143 1.00 0.20 C ATOM 252 CG LYS A 16 -7.195 0.624 1.964 1.00 0.20 C ATOM 253 CD LYS A 16 -6.845 1.899 1.197 1.00 0.19 C ATOM 254 CE LYS A 16 -8.123 2.589 0.697 1.00 0.22 C ATOM 255 NZ LYS A 16 -8.877 2.988 1.924 1.00 0.22 N ATOM 0 H LYS A 16 -4.686 2.331 3.166 1.00 0.18 H new ATOM 0 HA LYS A 16 -4.303 -0.511 3.256 1.00 0.18 H new ATOM 0 HB2 LYS A 16 -6.537 -0.382 3.757 1.00 0.20 H new ATOM 0 HB3 LYS A 16 -6.275 1.351 3.776 1.00 0.20 H new ATOM 0 HG2 LYS A 16 -7.128 -0.241 1.305 1.00 0.20 H new ATOM 0 HG3 LYS A 16 -8.223 0.672 2.324 1.00 0.20 H new ATOM 0 HD2 LYS A 16 -6.286 2.577 1.842 1.00 0.19 H new ATOM 0 HD3 LYS A 16 -6.200 1.658 0.352 1.00 0.19 H new ATOM 0 HE2 LYS A 16 -7.884 3.459 0.085 1.00 0.22 H new ATOM 0 HE3 LYS A 16 -8.714 1.915 0.077 1.00 0.22 H new ATOM 0 HZ1 LYS A 16 -9.534 3.760 1.692 1.00 0.22 H new ATOM 0 HZ2 LYS A 16 -9.413 2.172 2.282 1.00 0.22 H new ATOM 0 HZ3 LYS A 16 -8.209 3.310 2.653 1.00 0.22 H new ATOM 269 N THR A 17 -4.547 0.648 0.247 1.00 0.17 N ATOM 270 CA THR A 17 -4.416 0.216 -1.171 1.00 0.18 C ATOM 271 C THR A 17 -2.994 -0.293 -1.327 1.00 0.19 C ATOM 272 O THR A 17 -2.754 -1.328 -1.912 1.00 0.22 O ATOM 273 CB THR A 17 -4.686 1.465 -2.029 1.00 0.20 C ATOM 274 OG1 THR A 17 -5.611 1.130 -3.051 1.00 0.23 O ATOM 275 CG2 THR A 17 -3.391 1.974 -2.672 1.00 0.22 C ATOM 0 H THR A 17 -4.481 1.654 0.401 1.00 0.17 H new ATOM 0 HA THR A 17 -5.107 -0.571 -1.472 1.00 0.18 H new ATOM 0 HB THR A 17 -5.090 2.250 -1.390 1.00 0.20 H new ATOM 0 HG1 THR A 17 -5.790 1.920 -3.602 1.00 0.23 H new ATOM 0 HG21 THR A 17 -3.606 2.857 -3.274 1.00 0.22 H new ATOM 0 HG22 THR A 17 -2.675 2.232 -1.892 1.00 0.22 H new ATOM 0 HG23 THR A 17 -2.970 1.195 -3.308 1.00 0.22 H new ATOM 283 N LEU A 18 -2.055 0.396 -0.720 1.00 0.19 N ATOM 284 CA LEU A 18 -0.658 -0.085 -0.742 1.00 0.21 C ATOM 285 C LEU A 18 -0.635 -1.364 0.088 1.00 0.20 C ATOM 286 O LEU A 18 0.037 -2.327 -0.235 1.00 0.21 O ATOM 287 CB LEU A 18 0.176 1.019 -0.081 1.00 0.24 C ATOM 288 CG LEU A 18 1.671 0.695 -0.224 1.00 0.30 C ATOM 289 CD1 LEU A 18 2.057 -0.394 0.778 1.00 0.36 C ATOM 290 CD2 LEU A 18 1.962 0.198 -1.644 1.00 0.36 C ATOM 0 H LEU A 18 -2.207 1.268 -0.214 1.00 0.19 H new ATOM 0 HA LEU A 18 -0.269 -0.293 -1.739 1.00 0.21 H new ATOM 0 HB2 LEU A 18 -0.043 1.981 -0.545 1.00 0.24 H new ATOM 0 HB3 LEU A 18 -0.088 1.106 0.973 1.00 0.24 H new ATOM 0 HG LEU A 18 2.251 1.597 -0.029 1.00 0.30 H new ATOM 0 HD11 LEU A 18 3.118 -0.623 0.676 1.00 0.36 H new ATOM 0 HD12 LEU A 18 1.857 -0.044 1.791 1.00 0.36 H new ATOM 0 HD13 LEU A 18 1.471 -1.292 0.583 1.00 0.36 H new ATOM 0 HD21 LEU A 18 3.024 -0.030 -1.739 1.00 0.36 H new ATOM 0 HD22 LEU A 18 1.378 -0.701 -1.841 1.00 0.36 H new ATOM 0 HD23 LEU A 18 1.691 0.971 -2.363 1.00 0.36 H new ATOM 302 N LEU A 19 -1.428 -1.390 1.136 1.00 0.19 N ATOM 303 CA LEU A 19 -1.509 -2.619 1.966 1.00 0.20 C ATOM 304 C LEU A 19 -2.199 -3.696 1.136 1.00 0.19 C ATOM 305 O LEU A 19 -1.737 -4.814 1.055 1.00 0.20 O ATOM 306 CB LEU A 19 -2.347 -2.264 3.185 1.00 0.23 C ATOM 307 CG LEU A 19 -1.589 -1.283 4.087 1.00 0.30 C ATOM 308 CD1 LEU A 19 -2.542 -0.711 5.135 1.00 0.35 C ATOM 309 CD2 LEU A 19 -0.449 -2.016 4.797 1.00 0.54 C ATOM 0 H LEU A 19 -2.015 -0.615 1.444 1.00 0.19 H new ATOM 0 HA LEU A 19 -0.530 -2.985 2.277 1.00 0.20 H new ATOM 0 HB2 LEU A 19 -3.292 -1.822 2.869 1.00 0.23 H new ATOM 0 HB3 LEU A 19 -2.590 -3.168 3.743 1.00 0.23 H new ATOM 0 HG LEU A 19 -1.184 -0.475 3.477 1.00 0.30 H new ATOM 0 HD11 LEU A 19 -2.002 -0.014 5.776 1.00 0.35 H new ATOM 0 HD12 LEU A 19 -3.359 -0.188 4.637 1.00 0.35 H new ATOM 0 HD13 LEU A 19 -2.946 -1.522 5.741 1.00 0.35 H new ATOM 0 HD21 LEU A 19 0.089 -1.318 5.438 1.00 0.54 H new ATOM 0 HD22 LEU A 19 -0.858 -2.824 5.404 1.00 0.54 H new ATOM 0 HD23 LEU A 19 0.235 -2.429 4.056 1.00 0.54 H new ATOM 321 N SER A 20 -3.277 -3.351 0.465 1.00 0.20 N ATOM 322 CA SER A 20 -3.941 -4.355 -0.414 1.00 0.20 C ATOM 323 C SER A 20 -2.910 -4.773 -1.460 1.00 0.19 C ATOM 324 O SER A 20 -2.805 -5.929 -1.831 1.00 0.20 O ATOM 325 CB SER A 20 -5.122 -3.623 -1.059 1.00 0.23 C ATOM 326 OG SER A 20 -5.706 -4.447 -2.064 1.00 0.44 O ATOM 0 H SER A 20 -3.716 -2.430 0.491 1.00 0.20 H new ATOM 0 HA SER A 20 -4.295 -5.244 0.109 1.00 0.20 H new ATOM 0 HB2 SER A 20 -5.865 -3.374 -0.302 1.00 0.23 H new ATOM 0 HB3 SER A 20 -4.785 -2.683 -1.496 1.00 0.23 H new ATOM 0 HG SER A 20 -6.462 -3.977 -2.474 1.00 0.44 H new ATOM 332 N ALA A 21 -2.106 -3.828 -1.894 1.00 0.20 N ATOM 333 CA ALA A 21 -1.041 -4.142 -2.873 1.00 0.22 C ATOM 334 C ALA A 21 -0.028 -5.076 -2.233 1.00 0.20 C ATOM 335 O ALA A 21 0.358 -6.084 -2.796 1.00 0.22 O ATOM 336 CB ALA A 21 -0.401 -2.801 -3.212 1.00 0.26 C ATOM 0 H ALA A 21 -2.151 -2.851 -1.604 1.00 0.20 H new ATOM 0 HA ALA A 21 -1.422 -4.637 -3.766 1.00 0.22 H new ATOM 0 HB1 ALA A 21 0.400 -2.953 -3.935 1.00 0.26 H new ATOM 0 HB2 ALA A 21 -1.153 -2.136 -3.638 1.00 0.26 H new ATOM 0 HB3 ALA A 21 0.008 -2.353 -2.306 1.00 0.26 H new ATOM 342 N VAL A 22 0.378 -4.757 -1.043 1.00 0.20 N ATOM 343 CA VAL A 22 1.344 -5.621 -0.322 1.00 0.21 C ATOM 344 C VAL A 22 0.682 -6.957 -0.010 1.00 0.19 C ATOM 345 O VAL A 22 1.280 -8.004 -0.141 1.00 0.19 O ATOM 346 CB VAL A 22 1.661 -4.830 0.930 1.00 0.24 C ATOM 347 CG1 VAL A 22 1.031 -5.488 2.166 1.00 0.27 C ATOM 348 CG2 VAL A 22 3.173 -4.771 1.091 1.00 0.30 C ATOM 0 H VAL A 22 0.079 -3.926 -0.533 1.00 0.20 H new ATOM 0 HA VAL A 22 2.248 -5.856 -0.884 1.00 0.21 H new ATOM 0 HB VAL A 22 1.249 -3.825 0.837 1.00 0.24 H new ATOM 0 HG11 VAL A 22 1.272 -4.902 3.053 1.00 0.27 H new ATOM 0 HG12 VAL A 22 -0.051 -5.531 2.043 1.00 0.27 H new ATOM 0 HG13 VAL A 22 1.424 -6.498 2.281 1.00 0.27 H new ATOM 0 HG21 VAL A 22 3.422 -4.205 1.988 1.00 0.30 H new ATOM 0 HG22 VAL A 22 3.569 -5.783 1.179 1.00 0.30 H new ATOM 0 HG23 VAL A 22 3.613 -4.283 0.221 1.00 0.30 H new ATOM 358 N GLY A 23 -0.573 -6.921 0.352 1.00 0.19 N ATOM 359 CA GLY A 23 -1.309 -8.187 0.617 1.00 0.22 C ATOM 360 C GLY A 23 -1.239 -9.032 -0.651 1.00 0.18 C ATOM 361 O GLY A 23 -1.322 -10.230 -0.615 1.00 0.20 O ATOM 0 H GLY A 23 -1.119 -6.068 0.475 1.00 0.19 H new ATOM 0 HA2 GLY A 23 -0.865 -8.720 1.458 1.00 0.22 H new ATOM 0 HA3 GLY A 23 -2.346 -7.979 0.883 1.00 0.22 H new ATOM 365 N SER A 24 -1.037 -8.400 -1.776 1.00 0.17 N ATOM 366 CA SER A 24 -0.913 -9.157 -3.060 1.00 0.18 C ATOM 367 C SER A 24 0.573 -9.358 -3.397 1.00 0.17 C ATOM 368 O SER A 24 0.950 -10.278 -4.085 1.00 0.18 O ATOM 369 CB SER A 24 -1.592 -8.276 -4.112 1.00 0.23 C ATOM 370 OG SER A 24 -1.491 -8.904 -5.388 1.00 0.32 O ATOM 0 H SER A 24 -0.952 -7.387 -1.863 1.00 0.17 H new ATOM 0 HA SER A 24 -1.371 -10.145 -3.010 1.00 0.18 H new ATOM 0 HB2 SER A 24 -2.639 -8.121 -3.852 1.00 0.23 H new ATOM 0 HB3 SER A 24 -1.121 -7.293 -4.139 1.00 0.23 H new ATOM 0 HG SER A 24 -1.926 -8.343 -6.064 1.00 0.32 H new ATOM 376 N ALA A 25 1.422 -8.518 -2.880 1.00 0.18 N ATOM 377 CA ALA A 25 2.889 -8.658 -3.141 1.00 0.22 C ATOM 378 C ALA A 25 3.516 -9.585 -2.095 1.00 0.21 C ATOM 379 O ALA A 25 4.554 -10.178 -2.312 1.00 0.26 O ATOM 380 CB ALA A 25 3.452 -7.239 -3.017 1.00 0.27 C ATOM 0 H ALA A 25 1.165 -7.732 -2.282 1.00 0.18 H new ATOM 0 HA ALA A 25 3.101 -9.090 -4.119 1.00 0.22 H new ATOM 0 HB1 ALA A 25 4.527 -7.257 -3.195 1.00 0.27 H new ATOM 0 HB2 ALA A 25 2.973 -6.592 -3.752 1.00 0.27 H new ATOM 0 HB3 ALA A 25 3.257 -6.856 -2.015 1.00 0.27 H new ATOM 386 N LEU A 26 2.875 -9.714 -0.969 1.00 0.19 N ATOM 387 CA LEU A 26 3.384 -10.597 0.115 1.00 0.21 C ATOM 388 C LEU A 26 2.602 -11.911 0.090 1.00 0.18 C ATOM 389 O LEU A 26 3.164 -12.987 0.147 1.00 0.23 O ATOM 390 CB LEU A 26 3.106 -9.812 1.409 1.00 0.25 C ATOM 391 CG LEU A 26 4.303 -9.911 2.365 1.00 0.39 C ATOM 392 CD1 LEU A 26 4.567 -11.373 2.726 1.00 0.53 C ATOM 393 CD2 LEU A 26 5.548 -9.320 1.696 1.00 0.55 C ATOM 0 H LEU A 26 2.002 -9.235 -0.750 1.00 0.19 H new ATOM 0 HA LEU A 26 4.440 -10.847 0.017 1.00 0.21 H new ATOM 0 HB2 LEU A 26 2.908 -8.767 1.172 1.00 0.25 H new ATOM 0 HB3 LEU A 26 2.212 -10.204 1.894 1.00 0.25 H new ATOM 0 HG LEU A 26 4.076 -9.353 3.273 1.00 0.39 H new ATOM 0 HD11 LEU A 26 5.418 -11.432 3.404 1.00 0.53 H new ATOM 0 HD12 LEU A 26 3.686 -11.793 3.211 1.00 0.53 H new ATOM 0 HD13 LEU A 26 4.786 -11.938 1.820 1.00 0.53 H new ATOM 0 HD21 LEU A 26 6.396 -9.392 2.377 1.00 0.55 H new ATOM 0 HD22 LEU A 26 5.768 -9.874 0.783 1.00 0.55 H new ATOM 0 HD23 LEU A 26 5.367 -8.273 1.451 1.00 0.55 H new ATOM 405 N SER A 27 1.301 -11.822 -0.014 1.00 0.16 N ATOM 406 CA SER A 27 0.455 -13.049 -0.060 1.00 0.17 C ATOM 407 C SER A 27 0.430 -13.636 -1.471 1.00 0.14 C ATOM 408 O SER A 27 0.447 -14.836 -1.649 1.00 0.18 O ATOM 409 CB SER A 27 -0.938 -12.564 0.310 1.00 0.19 C ATOM 410 OG SER A 27 -1.686 -13.643 0.853 1.00 0.27 O ATOM 0 H SER A 27 0.786 -10.944 -0.069 1.00 0.16 H new ATOM 0 HA SER A 27 0.829 -13.826 0.606 1.00 0.17 H new ATOM 0 HB2 SER A 27 -0.872 -11.752 1.035 1.00 0.19 H new ATOM 0 HB3 SER A 27 -1.442 -12.165 -0.570 1.00 0.19 H new ATOM 0 HG SER A 27 -1.869 -14.301 0.150 1.00 0.27 H new ATOM 416 N SER A 28 0.373 -12.797 -2.477 1.00 0.14 N ATOM 417 CA SER A 28 0.321 -13.309 -3.878 1.00 0.17 C ATOM 418 C SER A 28 1.727 -13.374 -4.492 1.00 0.20 C ATOM 419 O SER A 28 2.198 -14.432 -4.856 1.00 0.26 O ATOM 420 CB SER A 28 -0.567 -12.303 -4.613 1.00 0.18 C ATOM 421 OG SER A 28 -1.594 -13.003 -5.303 1.00 0.25 O ATOM 0 H SER A 28 0.360 -11.781 -2.386 1.00 0.14 H new ATOM 0 HA SER A 28 -0.071 -14.324 -3.940 1.00 0.17 H new ATOM 0 HB2 SER A 28 -1.003 -11.599 -3.904 1.00 0.18 H new ATOM 0 HB3 SER A 28 0.028 -11.720 -5.316 1.00 0.18 H new ATOM 0 HG SER A 28 -1.873 -13.780 -4.774 1.00 0.25 H new ATOM 427 N SER A 29 2.403 -12.260 -4.609 1.00 0.21 N ATOM 428 CA SER A 29 3.783 -12.273 -5.205 1.00 0.28 C ATOM 429 C SER A 29 4.820 -12.866 -4.232 1.00 0.31 C ATOM 430 O SER A 29 5.966 -13.056 -4.593 1.00 0.45 O ATOM 431 CB SER A 29 4.114 -10.808 -5.497 1.00 0.30 C ATOM 432 OG SER A 29 5.240 -10.747 -6.367 1.00 0.39 O ATOM 0 H SER A 29 2.065 -11.342 -4.320 1.00 0.21 H new ATOM 0 HA SER A 29 3.814 -12.894 -6.100 1.00 0.28 H new ATOM 0 HB2 SER A 29 3.258 -10.314 -5.956 1.00 0.30 H new ATOM 0 HB3 SER A 29 4.328 -10.279 -4.568 1.00 0.30 H new ATOM 0 HG SER A 29 5.871 -11.460 -6.135 1.00 0.39 H new ATOM 438 N GLY A 30 4.437 -13.157 -3.010 1.00 0.28 N ATOM 439 CA GLY A 30 5.411 -13.736 -2.032 1.00 0.35 C ATOM 440 C GLY A 30 4.958 -15.140 -1.624 1.00 0.31 C ATOM 441 O GLY A 30 5.558 -16.127 -2.000 1.00 0.39 O ATOM 0 H GLY A 30 3.493 -13.018 -2.649 1.00 0.28 H new ATOM 0 HA2 GLY A 30 6.405 -13.779 -2.476 1.00 0.35 H new ATOM 0 HA3 GLY A 30 5.482 -13.096 -1.152 1.00 0.35 H new ATOM 445 N GLY A 31 3.905 -15.234 -0.851 1.00 0.28 N ATOM 446 CA GLY A 31 3.404 -16.576 -0.406 1.00 0.32 C ATOM 447 C GLY A 31 2.613 -17.274 -1.527 1.00 0.30 C ATOM 448 O GLY A 31 2.345 -18.456 -1.445 1.00 0.37 O ATOM 0 H GLY A 31 3.368 -14.438 -0.507 1.00 0.28 H new ATOM 0 HA2 GLY A 31 4.246 -17.201 -0.108 1.00 0.32 H new ATOM 0 HA3 GLY A 31 2.769 -16.457 0.472 1.00 0.32 H new ATOM 452 N GLN A 32 2.232 -16.554 -2.562 1.00 0.27 N ATOM 453 CA GLN A 32 1.447 -17.165 -3.691 1.00 0.29 C ATOM 454 C GLN A 32 0.114 -17.751 -3.186 1.00 0.31 C ATOM 455 O GLN A 32 -0.333 -18.781 -3.654 1.00 0.38 O ATOM 456 CB GLN A 32 2.349 -18.264 -4.277 1.00 0.35 C ATOM 457 CG GLN A 32 3.443 -17.629 -5.143 1.00 0.39 C ATOM 458 CD GLN A 32 2.875 -17.271 -6.520 1.00 0.48 C ATOM 459 OE1 GLN A 32 2.899 -18.073 -7.425 1.00 0.63 O ATOM 460 NE2 GLN A 32 2.367 -16.092 -6.720 1.00 0.49 N ATOM 0 H GLN A 32 2.433 -15.560 -2.674 1.00 0.27 H new ATOM 0 HA GLN A 32 1.184 -16.421 -4.443 1.00 0.29 H new ATOM 0 HB2 GLN A 32 2.800 -18.845 -3.472 1.00 0.35 H new ATOM 0 HB3 GLN A 32 1.755 -18.955 -4.874 1.00 0.35 H new ATOM 0 HG2 GLN A 32 3.831 -16.734 -4.656 1.00 0.39 H new ATOM 0 HG3 GLN A 32 4.279 -18.320 -5.253 1.00 0.39 H new ATOM 0 HE21 GLN A 32 2.344 -15.411 -5.961 1.00 0.49 H new ATOM 0 HE22 GLN A 32 1.991 -15.847 -7.636 1.00 0.49 H new ATOM 469 N GLU A 33 -0.524 -17.079 -2.250 1.00 0.30 N ATOM 470 CA GLU A 33 -1.841 -17.554 -1.700 1.00 0.35 C ATOM 471 C GLU A 33 -1.759 -19.027 -1.240 1.00 0.43 C ATOM 472 O GLU A 33 -2.388 -19.876 -1.859 1.00 0.57 O ATOM 473 CB GLU A 33 -2.841 -17.362 -2.852 1.00 0.36 C ATOM 474 CG GLU A 33 -3.772 -16.179 -2.539 1.00 0.34 C ATOM 475 CD GLU A 33 -2.963 -14.884 -2.425 1.00 0.29 C ATOM 476 OE1 GLU A 33 -2.682 -14.286 -3.454 1.00 0.31 O ATOM 477 OE2 GLU A 33 -2.647 -14.504 -1.308 1.00 0.34 O ATOM 478 OXT GLU A 33 -1.073 -19.279 -0.261 1.00 0.48 O ATOM 0 H GLU A 33 -0.183 -16.210 -1.839 1.00 0.30 H new ATOM 0 HA GLU A 33 -2.143 -16.998 -0.813 1.00 0.35 H new ATOM 0 HB2 GLU A 33 -2.306 -17.179 -3.784 1.00 0.36 H new ATOM 0 HB3 GLU A 33 -3.427 -18.270 -2.993 1.00 0.36 H new ATOM 0 HG2 GLU A 33 -4.522 -16.080 -3.324 1.00 0.34 H new ATOM 0 HG3 GLU A 33 -4.307 -16.365 -1.608 1.00 0.34 H new TER 485 GLU A 33