USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 247 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 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 USER MOD Single : A 16 LYS NZ :NH3+ -167:sc= -0.0033 (180deg=-0.0743) 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 -44:sc= 0.0777 USER MOD Single : A 28 SER OG : rot 95:sc= 1.21 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.0132 X(o=-0.013,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.984 -0.613 0.131 1.00 3.22 N ATOM 2 CA GLY A 1 1.640 -0.640 -1.163 1.00 41.41 C ATOM 3 C GLY A 1 1.391 -1.933 -1.913 1.00 21.55 C ATOM 4 O GLY A 1 2.294 -2.757 -2.060 1.00 71.52 O ATOM 0 H1 GLY A 1 1.185 0.291 0.603 1.00 3.22 H new ATOM 0 H2 GLY A 1 -0.043 -0.715 0.002 1.00 3.22 H new ATOM 0 H3 GLY A 1 1.339 -1.396 0.717 1.00 3.22 H new ATOM 0 HA2 GLY A 1 1.287 0.198 -1.763 1.00 41.41 H new ATOM 0 HA3 GLY A 1 2.713 -0.504 -1.026 1.00 41.41 H new ATOM 8 N PHE A 2 0.163 -2.114 -2.386 1.00 34.31 N ATOM 9 CA PHE A 2 -0.204 -3.319 -3.122 1.00 5.21 C ATOM 10 C PHE A 2 0.515 -3.374 -4.467 1.00 53.30 C ATOM 11 O PHE A 2 0.525 -4.407 -5.136 1.00 63.12 O ATOM 12 CB PHE A 2 -1.718 -3.370 -3.337 1.00 25.21 C ATOM 13 CG PHE A 2 -2.492 -3.658 -2.082 1.00 43.14 C ATOM 14 CD1 PHE A 2 -2.245 -4.807 -1.349 1.00 34.14 C ATOM 15 CD2 PHE A 2 -3.466 -2.779 -1.637 1.00 73.32 C ATOM 16 CE1 PHE A 2 -2.956 -5.075 -0.194 1.00 2.35 C ATOM 17 CE2 PHE A 2 -4.179 -3.041 -0.483 1.00 35.43 C ATOM 18 CZ PHE A 2 -3.925 -4.191 0.239 1.00 2.03 C ATOM 0 H PHE A 2 -0.596 -1.442 -2.273 1.00 34.31 H new ATOM 0 HA PHE A 2 0.101 -4.183 -2.531 1.00 5.21 H new ATOM 0 HB2 PHE A 2 -2.051 -2.417 -3.749 1.00 25.21 H new ATOM 0 HB3 PHE A 2 -1.946 -4.135 -4.079 1.00 25.21 H new ATOM 0 HD1 PHE A 2 -1.488 -5.501 -1.683 1.00 34.14 H new ATOM 0 HD2 PHE A 2 -3.670 -1.879 -2.198 1.00 73.32 H new ATOM 0 HE1 PHE A 2 -2.754 -5.974 0.369 1.00 2.35 H new ATOM 0 HE2 PHE A 2 -4.935 -2.347 -0.146 1.00 35.43 H new ATOM 0 HZ PHE A 2 -4.483 -4.398 1.140 1.00 2.03 H new ATOM 28 N PHE A 3 1.114 -2.253 -4.857 1.00 72.52 N ATOM 29 CA PHE A 3 1.833 -2.172 -6.123 1.00 24.30 C ATOM 30 C PHE A 3 3.339 -2.091 -5.888 1.00 50.44 C ATOM 31 O PHE A 3 4.133 -2.300 -6.805 1.00 51.40 O ATOM 32 CB PHE A 3 1.364 -0.956 -6.924 1.00 11.02 C ATOM 33 CG PHE A 3 -0.093 -1.004 -7.288 1.00 5.22 C ATOM 34 CD1 PHE A 3 -0.555 -1.907 -8.232 1.00 11.35 C ATOM 35 CD2 PHE A 3 -0.999 -0.145 -6.687 1.00 20.43 C ATOM 36 CE1 PHE A 3 -1.895 -1.954 -8.569 1.00 2.44 C ATOM 37 CE2 PHE A 3 -2.340 -0.188 -7.019 1.00 63.04 C ATOM 38 CZ PHE A 3 -2.788 -1.092 -7.962 1.00 70.33 C ATOM 0 H PHE A 3 1.116 -1.389 -4.315 1.00 72.52 H new ATOM 0 HA PHE A 3 1.620 -3.077 -6.692 1.00 24.30 H new ATOM 0 HB2 PHE A 3 1.556 -0.053 -6.344 1.00 11.02 H new ATOM 0 HB3 PHE A 3 1.956 -0.881 -7.836 1.00 11.02 H new ATOM 0 HD1 PHE A 3 0.140 -2.582 -8.710 1.00 11.35 H new ATOM 0 HD2 PHE A 3 -0.654 0.566 -5.951 1.00 20.43 H new ATOM 0 HE1 PHE A 3 -2.243 -2.663 -9.305 1.00 2.44 H new ATOM 0 HE2 PHE A 3 -3.037 0.485 -6.541 1.00 63.04 H new ATOM 0 HZ PHE A 3 -3.835 -1.125 -8.225 1.00 70.33 H new ATOM 48 N ALA A 4 3.724 -1.784 -4.654 1.00 34.33 N ATOM 49 CA ALA A 4 5.133 -1.676 -4.297 1.00 72.03 C ATOM 50 C ALA A 4 5.491 -2.645 -3.176 1.00 25.11 C ATOM 51 O ALA A 4 6.491 -2.462 -2.479 1.00 73.22 O ATOM 52 CB ALA A 4 5.466 -0.248 -3.890 1.00 61.35 C ATOM 0 H ALA A 4 3.079 -1.606 -3.884 1.00 34.33 H new ATOM 0 HA ALA A 4 5.726 -1.940 -5.173 1.00 72.03 H new ATOM 0 HB1 ALA A 4 6.521 -0.182 -3.626 1.00 61.35 H new ATOM 0 HB2 ALA A 4 5.257 0.425 -4.721 1.00 61.35 H new ATOM 0 HB3 ALA A 4 4.858 0.037 -3.031 1.00 61.35 H new ATOM 58 N LEU A 5 4.671 -3.676 -3.006 1.00 15.42 N ATOM 59 CA LEU A 5 4.901 -4.674 -1.968 1.00 30.15 C ATOM 60 C LEU A 5 5.906 -5.723 -2.434 1.00 12.30 C ATOM 61 O LEU A 5 6.416 -6.507 -1.633 1.00 51.13 O ATOM 62 CB LEU A 5 3.584 -5.350 -1.581 1.00 2.43 C ATOM 63 CG LEU A 5 3.705 -6.640 -0.770 1.00 33.32 C ATOM 64 CD1 LEU A 5 2.538 -6.775 0.197 1.00 42.55 C ATOM 65 CD2 LEU A 5 3.775 -7.847 -1.695 1.00 10.42 C ATOM 0 H LEU A 5 3.840 -3.843 -3.574 1.00 15.42 H new ATOM 0 HA LEU A 5 5.312 -4.166 -1.095 1.00 30.15 H new ATOM 0 HB2 LEU A 5 2.988 -4.639 -1.008 1.00 2.43 H new ATOM 0 HB3 LEU A 5 3.029 -5.569 -2.493 1.00 2.43 H new ATOM 0 HG LEU A 5 4.627 -6.597 -0.191 1.00 33.32 H new ATOM 0 HD11 LEU A 5 2.642 -7.699 0.765 1.00 42.55 H new ATOM 0 HD12 LEU A 5 2.533 -5.927 0.881 1.00 42.55 H new ATOM 0 HD13 LEU A 5 1.603 -6.796 -0.362 1.00 42.55 H new ATOM 0 HD21 LEU A 5 3.861 -8.757 -1.100 1.00 10.42 H new ATOM 0 HD22 LEU A 5 2.870 -7.894 -2.301 1.00 10.42 H new ATOM 0 HD23 LEU A 5 4.644 -7.756 -2.347 1.00 10.42 H new ATOM 77 N ILE A 6 6.187 -5.729 -3.733 1.00 34.04 N ATOM 78 CA ILE A 6 7.133 -6.679 -4.304 1.00 51.24 C ATOM 79 C ILE A 6 8.525 -6.492 -3.711 1.00 62.42 C ATOM 80 O ILE A 6 9.171 -7.443 -3.268 1.00 52.42 O ATOM 81 CB ILE A 6 7.217 -6.538 -5.836 1.00 15.42 C ATOM 82 CG1 ILE A 6 5.831 -6.256 -6.420 1.00 52.12 C ATOM 83 CG2 ILE A 6 7.812 -7.795 -6.452 1.00 14.11 C ATOM 84 CD1 ILE A 6 4.739 -7.121 -5.831 1.00 21.23 C ATOM 0 H ILE A 6 5.773 -5.087 -4.409 1.00 34.04 H new ATOM 0 HA ILE A 6 6.767 -7.676 -4.058 1.00 51.24 H new ATOM 0 HB ILE A 6 7.869 -5.698 -6.074 1.00 15.42 H new ATOM 0 HG12 ILE A 6 5.582 -5.208 -6.254 1.00 52.12 H new ATOM 0 HG13 ILE A 6 5.862 -6.409 -7.499 1.00 52.12 H new ATOM 0 HG21 ILE A 6 7.865 -7.680 -7.535 1.00 14.11 H new ATOM 0 HG22 ILE A 6 8.814 -7.955 -6.055 1.00 14.11 H new ATOM 0 HG23 ILE A 6 7.184 -8.652 -6.208 1.00 14.11 H new ATOM 0 HD11 ILE A 6 3.785 -6.866 -6.292 1.00 21.23 H new ATOM 0 HD12 ILE A 6 4.964 -8.171 -6.020 1.00 21.23 H new ATOM 0 HD13 ILE A 6 4.680 -6.951 -4.756 1.00 21.23 H new ATOM 96 N PRO A 7 9.000 -5.238 -3.700 1.00 23.15 N ATOM 97 CA PRO A 7 10.320 -4.896 -3.161 1.00 22.41 C ATOM 98 C PRO A 7 10.382 -5.038 -1.644 1.00 35.11 C ATOM 99 O PRO A 7 11.445 -5.285 -1.075 1.00 44.23 O ATOM 100 CB PRO A 7 10.502 -3.432 -3.569 1.00 73.30 C ATOM 101 CG PRO A 7 9.116 -2.905 -3.716 1.00 20.35 C ATOM 102 CD PRO A 7 8.285 -4.057 -4.211 1.00 3.31 C ATOM 0 HA PRO A 7 11.098 -5.558 -3.540 1.00 22.41 H new ATOM 0 HB2 PRO A 7 11.059 -2.877 -2.814 1.00 73.30 H new ATOM 0 HB3 PRO A 7 11.059 -3.347 -4.502 1.00 73.30 H new ATOM 0 HG2 PRO A 7 8.738 -2.531 -2.764 1.00 20.35 H new ATOM 0 HG3 PRO A 7 9.088 -2.073 -4.419 1.00 20.35 H new ATOM 0 HD2 PRO A 7 7.265 -4.009 -3.830 1.00 3.31 H new ATOM 0 HD3 PRO A 7 8.219 -4.067 -5.299 1.00 3.31 H new ATOM 110 N LYS A 8 9.234 -4.881 -0.993 1.00 0.03 N ATOM 111 CA LYS A 8 9.156 -4.993 0.459 1.00 51.01 C ATOM 112 C LYS A 8 9.021 -6.451 0.886 1.00 64.23 C ATOM 113 O LYS A 8 9.419 -6.823 1.990 1.00 31.51 O ATOM 114 CB LYS A 8 7.971 -4.184 0.990 1.00 11.45 C ATOM 115 CG LYS A 8 7.776 -2.854 0.283 1.00 42.22 C ATOM 116 CD LYS A 8 8.856 -1.856 0.665 1.00 43.43 C ATOM 117 CE LYS A 8 8.317 -0.434 0.691 1.00 51.31 C ATOM 118 NZ LYS A 8 9.235 0.495 1.406 1.00 24.12 N ATOM 0 H LYS A 8 8.345 -4.676 -1.448 1.00 0.03 H new ATOM 0 HA LYS A 8 10.079 -4.594 0.879 1.00 51.01 H new ATOM 0 HB2 LYS A 8 7.062 -4.777 0.887 1.00 11.45 H new ATOM 0 HB3 LYS A 8 8.114 -4.002 2.055 1.00 11.45 H new ATOM 0 HG2 LYS A 8 7.788 -3.009 -0.796 1.00 42.22 H new ATOM 0 HG3 LYS A 8 6.797 -2.447 0.536 1.00 42.22 H new ATOM 0 HD2 LYS A 8 9.259 -2.112 1.645 1.00 43.43 H new ATOM 0 HD3 LYS A 8 9.680 -1.921 -0.045 1.00 43.43 H new ATOM 0 HE2 LYS A 8 8.169 -0.083 -0.330 1.00 51.31 H new ATOM 0 HE3 LYS A 8 7.341 -0.425 1.176 1.00 51.31 H new ATOM 0 HZ1 LYS A 8 8.832 1.454 1.401 1.00 24.12 H new ATOM 0 HZ2 LYS A 8 9.357 0.175 2.388 1.00 24.12 H new ATOM 0 HZ3 LYS A 8 10.159 0.506 0.928 1.00 24.12 H new ATOM 132 N ILE A 9 8.461 -7.272 0.004 1.00 54.32 N ATOM 133 CA ILE A 9 8.277 -8.689 0.289 1.00 31.22 C ATOM 134 C ILE A 9 9.612 -9.372 0.567 1.00 0.52 C ATOM 135 O ILE A 9 9.701 -10.263 1.412 1.00 11.45 O ATOM 136 CB ILE A 9 7.577 -9.412 -0.877 1.00 33.13 C ATOM 137 CG1 ILE A 9 6.547 -10.409 -0.342 1.00 74.21 C ATOM 138 CG2 ILE A 9 8.600 -10.118 -1.753 1.00 63.32 C ATOM 139 CD1 ILE A 9 7.162 -11.569 0.409 1.00 33.03 C ATOM 0 H ILE A 9 8.127 -6.980 -0.914 1.00 54.32 H new ATOM 0 HA ILE A 9 7.647 -8.753 1.176 1.00 31.22 H new ATOM 0 HB ILE A 9 7.057 -8.672 -1.485 1.00 33.13 H new ATOM 0 HG12 ILE A 9 5.855 -9.885 0.318 1.00 74.21 H new ATOM 0 HG13 ILE A 9 5.961 -10.796 -1.176 1.00 74.21 H new ATOM 0 HG21 ILE A 9 8.090 -10.624 -2.572 1.00 63.32 H new ATOM 0 HG22 ILE A 9 9.299 -9.386 -2.158 1.00 63.32 H new ATOM 0 HG23 ILE A 9 9.145 -10.850 -1.158 1.00 63.32 H new ATOM 0 HD11 ILE A 9 6.373 -12.235 0.759 1.00 33.03 H new ATOM 0 HD12 ILE A 9 7.832 -12.117 -0.253 1.00 33.03 H new ATOM 0 HD13 ILE A 9 7.725 -11.192 1.263 1.00 33.03 H new ATOM 151 N ILE A 10 10.648 -8.946 -0.148 1.00 32.10 N ATOM 152 CA ILE A 10 11.979 -9.514 0.024 1.00 21.10 C ATOM 153 C ILE A 10 12.805 -8.691 1.007 1.00 20.30 C ATOM 154 O ILE A 10 13.784 -9.179 1.571 1.00 4.12 O ATOM 155 CB ILE A 10 12.732 -9.599 -1.317 1.00 24.24 C ATOM 156 CG1 ILE A 10 11.946 -10.452 -2.315 1.00 5.41 C ATOM 157 CG2 ILE A 10 14.126 -10.171 -1.106 1.00 23.15 C ATOM 158 CD1 ILE A 10 11.556 -11.809 -1.774 1.00 74.22 C ATOM 0 H ILE A 10 10.591 -8.210 -0.852 1.00 32.10 H new ATOM 0 HA ILE A 10 11.844 -10.520 0.420 1.00 21.10 H new ATOM 0 HB ILE A 10 12.831 -8.593 -1.726 1.00 24.24 H new ATOM 0 HG12 ILE A 10 11.045 -9.914 -2.609 1.00 5.41 H new ATOM 0 HG13 ILE A 10 12.545 -10.587 -3.216 1.00 5.41 H new ATOM 0 HG21 ILE A 10 14.646 -10.225 -2.063 1.00 23.15 H new ATOM 0 HG22 ILE A 10 14.684 -9.528 -0.426 1.00 23.15 H new ATOM 0 HG23 ILE A 10 14.048 -11.171 -0.678 1.00 23.15 H new ATOM 0 HD11 ILE A 10 11.002 -12.359 -2.535 1.00 74.22 H new ATOM 0 HD12 ILE A 10 12.454 -12.366 -1.506 1.00 74.22 H new ATOM 0 HD13 ILE A 10 10.931 -11.682 -0.890 1.00 74.22 H new ATOM 170 N SER A 11 12.402 -7.441 1.209 1.00 51.13 N ATOM 171 CA SER A 11 13.106 -6.549 2.123 1.00 53.25 C ATOM 172 C SER A 11 13.309 -7.213 3.481 1.00 13.31 C ATOM 173 O SER A 11 14.353 -7.052 4.113 1.00 14.42 O ATOM 174 CB SER A 11 12.329 -5.242 2.292 1.00 1.40 C ATOM 175 OG SER A 11 12.897 -4.439 3.313 1.00 63.43 O ATOM 0 H SER A 11 11.592 -7.023 0.752 1.00 51.13 H new ATOM 0 HA SER A 11 14.085 -6.329 1.696 1.00 53.25 H new ATOM 0 HB2 SER A 11 12.327 -4.692 1.351 1.00 1.40 H new ATOM 0 HB3 SER A 11 11.289 -5.462 2.534 1.00 1.40 H new ATOM 0 HG SER A 11 12.383 -3.609 3.400 1.00 63.43 H new ATOM 181 N SER A 12 12.302 -7.960 3.924 1.00 45.22 N ATOM 182 CA SER A 12 12.368 -8.646 5.209 1.00 54.20 C ATOM 183 C SER A 12 12.991 -10.030 5.055 1.00 4.41 C ATOM 184 O SER A 12 14.118 -10.282 5.483 1.00 51.10 O ATOM 185 CB SER A 12 10.969 -8.769 5.817 1.00 71.14 C ATOM 186 OG SER A 12 10.762 -7.792 6.822 1.00 32.21 O ATOM 0 H SER A 12 11.432 -8.105 3.412 1.00 45.22 H new ATOM 0 HA SER A 12 12.997 -8.056 5.876 1.00 54.20 H new ATOM 0 HB2 SER A 12 10.218 -8.656 5.035 1.00 71.14 H new ATOM 0 HB3 SER A 12 10.840 -9.765 6.241 1.00 71.14 H new ATOM 0 HG SER A 12 9.860 -7.891 7.193 1.00 32.21 H new ATOM 192 N PRO A 13 12.242 -10.949 4.429 1.00 20.21 N ATOM 193 CA PRO A 13 12.700 -12.323 4.203 1.00 20.32 C ATOM 194 C PRO A 13 13.825 -12.398 3.176 1.00 55.00 C ATOM 195 O PRO A 13 14.335 -11.372 2.724 1.00 62.44 O ATOM 196 CB PRO A 13 11.449 -13.033 3.679 1.00 51.50 C ATOM 197 CG PRO A 13 10.626 -11.949 3.071 1.00 21.53 C ATOM 198 CD PRO A 13 10.890 -10.718 3.893 1.00 21.21 C ATOM 0 HA PRO A 13 13.112 -12.769 5.108 1.00 20.32 H new ATOM 0 HB2 PRO A 13 11.705 -13.796 2.944 1.00 51.50 H new ATOM 0 HB3 PRO A 13 10.912 -13.534 4.484 1.00 51.50 H new ATOM 0 HG2 PRO A 13 10.901 -11.788 2.029 1.00 21.53 H new ATOM 0 HG3 PRO A 13 9.567 -12.208 3.085 1.00 21.53 H new ATOM 0 HD2 PRO A 13 10.847 -9.813 3.287 1.00 21.21 H new ATOM 0 HD3 PRO A 13 10.156 -10.602 4.690 1.00 21.21 H new ATOM 206 N LEU A 14 14.206 -13.617 2.811 1.00 1.01 N ATOM 207 CA LEU A 14 15.271 -13.826 1.836 1.00 53.42 C ATOM 208 C LEU A 14 14.860 -14.862 0.794 1.00 11.35 C ATOM 209 O LEU A 14 15.688 -15.633 0.311 1.00 64.51 O ATOM 210 CB LEU A 14 16.553 -14.273 2.539 1.00 21.43 C ATOM 211 CG LEU A 14 16.430 -15.503 3.440 1.00 62.12 C ATOM 212 CD1 LEU A 14 16.370 -16.773 2.605 1.00 44.44 C ATOM 213 CD2 LEU A 14 17.591 -15.563 4.422 1.00 0.10 C ATOM 0 H LEU A 14 13.793 -14.476 3.175 1.00 1.01 H new ATOM 0 HA LEU A 14 15.455 -12.880 1.327 1.00 53.42 H new ATOM 0 HB2 LEU A 14 17.308 -14.478 1.780 1.00 21.43 H new ATOM 0 HB3 LEU A 14 16.923 -13.442 3.140 1.00 21.43 H new ATOM 0 HG LEU A 14 15.503 -15.422 4.008 1.00 62.12 H new ATOM 0 HD11 LEU A 14 16.283 -17.637 3.263 1.00 44.44 H new ATOM 0 HD12 LEU A 14 15.505 -16.732 1.943 1.00 44.44 H new ATOM 0 HD13 LEU A 14 17.279 -16.861 2.010 1.00 44.44 H new ATOM 0 HD21 LEU A 14 17.487 -16.444 5.055 1.00 0.10 H new ATOM 0 HD22 LEU A 14 18.530 -15.620 3.872 1.00 0.10 H new ATOM 0 HD23 LEU A 14 17.588 -14.668 5.044 1.00 0.10 H new ATOM 225 N PHE A 15 13.576 -14.872 0.452 1.00 50.21 N ATOM 226 CA PHE A 15 13.055 -15.812 -0.533 1.00 60.24 C ATOM 227 C PHE A 15 13.157 -15.236 -1.943 1.00 0.45 C ATOM 228 O PHE A 15 12.595 -15.782 -2.892 1.00 21.21 O ATOM 229 CB PHE A 15 11.599 -16.161 -0.217 1.00 42.20 C ATOM 230 CG PHE A 15 10.632 -15.715 -1.276 1.00 62.24 C ATOM 231 CD1 PHE A 15 10.110 -14.432 -1.261 1.00 2.31 C ATOM 232 CD2 PHE A 15 10.246 -16.579 -2.288 1.00 74.40 C ATOM 233 CE1 PHE A 15 9.220 -14.020 -2.234 1.00 53.40 C ATOM 234 CE2 PHE A 15 9.356 -16.173 -3.264 1.00 53.43 C ATOM 235 CZ PHE A 15 8.843 -14.891 -3.238 1.00 11.53 C ATOM 0 H PHE A 15 12.877 -14.240 0.842 1.00 50.21 H new ATOM 0 HA PHE A 15 13.657 -16.719 -0.486 1.00 60.24 H new ATOM 0 HB2 PHE A 15 11.512 -17.240 -0.088 1.00 42.20 H new ATOM 0 HB3 PHE A 15 11.322 -15.703 0.733 1.00 42.20 H new ATOM 0 HD1 PHE A 15 10.402 -13.746 -0.480 1.00 2.31 H new ATOM 0 HD2 PHE A 15 10.646 -17.582 -2.314 1.00 74.40 H new ATOM 0 HE1 PHE A 15 8.819 -13.017 -2.210 1.00 53.40 H new ATOM 0 HE2 PHE A 15 9.062 -16.857 -4.046 1.00 53.43 H new ATOM 0 HZ PHE A 15 8.149 -14.570 -4.001 1.00 11.53 H new ATOM 245 N LYS A 16 13.878 -14.127 -2.071 1.00 11.12 N ATOM 246 CA LYS A 16 14.056 -13.474 -3.363 1.00 33.54 C ATOM 247 C LYS A 16 14.376 -14.496 -4.449 1.00 34.42 C ATOM 248 O LYS A 16 14.038 -14.303 -5.617 1.00 42.13 O ATOM 249 CB LYS A 16 15.174 -12.433 -3.282 1.00 25.44 C ATOM 250 CG LYS A 16 16.126 -12.652 -2.118 1.00 70.31 C ATOM 251 CD LYS A 16 16.808 -14.007 -2.203 1.00 65.22 C ATOM 252 CE LYS A 16 18.183 -13.980 -1.553 1.00 65.45 C ATOM 253 NZ LYS A 16 19.180 -13.260 -2.393 1.00 51.24 N ATOM 0 H LYS A 16 14.349 -13.661 -1.295 1.00 11.12 H new ATOM 0 HA LYS A 16 13.122 -12.975 -3.622 1.00 33.54 H new ATOM 0 HB2 LYS A 16 15.742 -12.448 -4.212 1.00 25.44 H new ATOM 0 HB3 LYS A 16 14.730 -11.441 -3.196 1.00 25.44 H new ATOM 0 HG2 LYS A 16 16.879 -11.864 -2.110 1.00 70.31 H new ATOM 0 HG3 LYS A 16 15.577 -12.578 -1.179 1.00 70.31 H new ATOM 0 HD2 LYS A 16 16.188 -14.759 -1.715 1.00 65.22 H new ATOM 0 HD3 LYS A 16 16.904 -14.303 -3.248 1.00 65.22 H new ATOM 0 HE2 LYS A 16 18.114 -13.498 -0.578 1.00 65.45 H new ATOM 0 HE3 LYS A 16 18.523 -15.001 -1.381 1.00 65.45 H new ATOM 0 HZ1 LYS A 16 20.138 -13.449 -2.034 1.00 51.24 H new ATOM 0 HZ2 LYS A 16 19.108 -13.590 -3.377 1.00 51.24 H new ATOM 0 HZ3 LYS A 16 18.992 -12.238 -2.356 1.00 51.24 H new ATOM 267 N THR A 17 15.028 -15.586 -4.056 1.00 73.42 N ATOM 268 CA THR A 17 15.393 -16.639 -4.996 1.00 14.10 C ATOM 269 C THR A 17 14.160 -17.211 -5.687 1.00 10.13 C ATOM 270 O THR A 17 14.160 -17.428 -6.899 1.00 55.32 O ATOM 271 CB THR A 17 16.150 -17.782 -4.293 1.00 40.55 C ATOM 272 OG1 THR A 17 16.814 -18.599 -5.264 1.00 51.41 O ATOM 273 CG2 THR A 17 15.198 -18.636 -3.470 1.00 0.31 C ATOM 0 H THR A 17 15.314 -15.763 -3.093 1.00 73.42 H new ATOM 0 HA THR A 17 16.046 -16.185 -5.741 1.00 14.10 H new ATOM 0 HB THR A 17 16.888 -17.341 -3.623 1.00 40.55 H new ATOM 0 HG1 THR A 17 17.294 -19.322 -4.810 1.00 51.41 H new ATOM 0 HG21 THR A 17 15.755 -19.436 -2.983 1.00 0.31 H new ATOM 0 HG22 THR A 17 14.716 -18.017 -2.713 1.00 0.31 H new ATOM 0 HG23 THR A 17 14.439 -19.067 -4.123 1.00 0.31 H new ATOM 281 N LEU A 18 13.111 -17.453 -4.909 1.00 13.12 N ATOM 282 CA LEU A 18 11.870 -18.000 -5.446 1.00 54.44 C ATOM 283 C LEU A 18 10.940 -16.884 -5.913 1.00 0.33 C ATOM 284 O LEU A 18 9.962 -17.130 -6.620 1.00 22.51 O ATOM 285 CB LEU A 18 11.167 -18.856 -4.392 1.00 25.45 C ATOM 286 CG LEU A 18 10.997 -20.337 -4.734 1.00 54.33 C ATOM 287 CD1 LEU A 18 10.724 -21.148 -3.477 1.00 45.20 C ATOM 288 CD2 LEU A 18 9.875 -20.524 -5.745 1.00 72.03 C ATOM 0 H LEU A 18 13.095 -17.279 -3.904 1.00 13.12 H new ATOM 0 HA LEU A 18 12.119 -18.624 -6.304 1.00 54.44 H new ATOM 0 HB2 LEU A 18 11.727 -18.781 -3.460 1.00 25.45 H new ATOM 0 HB3 LEU A 18 10.181 -18.431 -4.207 1.00 25.45 H new ATOM 0 HG LEU A 18 11.925 -20.697 -5.179 1.00 54.33 H new ATOM 0 HD11 LEU A 18 10.606 -22.199 -3.741 1.00 45.20 H new ATOM 0 HD12 LEU A 18 11.559 -21.039 -2.785 1.00 45.20 H new ATOM 0 HD13 LEU A 18 9.811 -20.788 -3.003 1.00 45.20 H new ATOM 0 HD21 LEU A 18 9.767 -21.584 -5.977 1.00 72.03 H new ATOM 0 HD22 LEU A 18 8.942 -20.148 -5.326 1.00 72.03 H new ATOM 0 HD23 LEU A 18 10.111 -19.975 -6.656 1.00 72.03 H new ATOM 300 N LEU A 19 11.252 -15.656 -5.514 1.00 42.40 N ATOM 301 CA LEU A 19 10.446 -14.500 -5.893 1.00 22.22 C ATOM 302 C LEU A 19 10.298 -14.413 -7.408 1.00 75.24 C ATOM 303 O LEU A 19 9.219 -14.113 -7.920 1.00 71.41 O ATOM 304 CB LEU A 19 11.078 -13.215 -5.356 1.00 43.34 C ATOM 305 CG LEU A 19 10.253 -11.939 -5.527 1.00 12.10 C ATOM 306 CD1 LEU A 19 9.120 -11.896 -4.513 1.00 23.31 C ATOM 307 CD2 LEU A 19 11.138 -10.709 -5.392 1.00 43.32 C ATOM 0 H LEU A 19 12.057 -15.435 -4.928 1.00 42.40 H new ATOM 0 HA LEU A 19 9.455 -14.620 -5.456 1.00 22.22 H new ATOM 0 HB2 LEU A 19 11.284 -13.351 -4.294 1.00 43.34 H new ATOM 0 HB3 LEU A 19 12.039 -13.072 -5.851 1.00 43.34 H new ATOM 0 HG LEU A 19 9.819 -11.942 -6.527 1.00 12.10 H new ATOM 0 HD11 LEU A 19 8.544 -10.981 -4.650 1.00 23.31 H new ATOM 0 HD12 LEU A 19 8.470 -12.759 -4.657 1.00 23.31 H new ATOM 0 HD13 LEU A 19 9.533 -11.917 -3.505 1.00 23.31 H new ATOM 0 HD21 LEU A 19 10.534 -9.810 -5.517 1.00 43.32 H new ATOM 0 HD22 LEU A 19 11.601 -10.701 -4.405 1.00 43.32 H new ATOM 0 HD23 LEU A 19 11.914 -10.733 -6.157 1.00 43.32 H new ATOM 319 N SER A 20 11.387 -14.680 -8.121 1.00 45.40 N ATOM 320 CA SER A 20 11.379 -14.630 -9.578 1.00 51.14 C ATOM 321 C SER A 20 10.492 -15.729 -10.154 1.00 74.42 C ATOM 322 O SER A 20 10.015 -15.629 -11.284 1.00 74.01 O ATOM 323 CB SER A 20 12.802 -14.770 -10.123 1.00 12.22 C ATOM 324 OG SER A 20 13.485 -13.529 -10.089 1.00 1.22 O ATOM 0 H SER A 20 12.287 -14.933 -7.713 1.00 45.40 H new ATOM 0 HA SER A 20 10.975 -13.664 -9.881 1.00 51.14 H new ATOM 0 HB2 SER A 20 13.349 -15.506 -9.535 1.00 12.22 H new ATOM 0 HB3 SER A 20 12.768 -15.142 -11.147 1.00 12.22 H new ATOM 0 HG SER A 20 14.392 -13.645 -10.441 1.00 1.22 H new ATOM 330 N ALA A 21 10.275 -16.779 -9.368 1.00 1.20 N ATOM 331 CA ALA A 21 9.444 -17.897 -9.797 1.00 40.45 C ATOM 332 C ALA A 21 7.976 -17.647 -9.470 1.00 12.31 C ATOM 333 O ALA A 21 7.093 -17.913 -10.286 1.00 22.13 O ATOM 334 CB ALA A 21 9.919 -19.188 -9.148 1.00 4.20 C ATOM 0 H ALA A 21 10.664 -16.878 -8.430 1.00 1.20 H new ATOM 0 HA ALA A 21 9.537 -17.992 -10.879 1.00 40.45 H new ATOM 0 HB1 ALA A 21 9.289 -20.014 -9.478 1.00 4.20 H new ATOM 0 HB2 ALA A 21 10.952 -19.382 -9.437 1.00 4.20 H new ATOM 0 HB3 ALA A 21 9.857 -19.095 -8.064 1.00 4.20 H new ATOM 340 N VAL A 22 7.721 -17.134 -8.270 1.00 72.02 N ATOM 341 CA VAL A 22 6.359 -16.848 -7.835 1.00 0.11 C ATOM 342 C VAL A 22 5.858 -15.534 -8.424 1.00 64.02 C ATOM 343 O VAL A 22 4.658 -15.345 -8.617 1.00 20.41 O ATOM 344 CB VAL A 22 6.264 -16.778 -6.299 1.00 73.32 C ATOM 345 CG1 VAL A 22 4.844 -16.445 -5.867 1.00 1.43 C ATOM 346 CG2 VAL A 22 6.725 -18.088 -5.677 1.00 44.33 C ATOM 0 H VAL A 22 8.440 -16.908 -7.582 1.00 72.02 H new ATOM 0 HA VAL A 22 5.734 -17.665 -8.194 1.00 0.11 H new ATOM 0 HB VAL A 22 6.922 -15.983 -5.947 1.00 73.32 H new ATOM 0 HG11 VAL A 22 4.796 -16.400 -4.779 1.00 1.43 H new ATOM 0 HG12 VAL A 22 4.554 -15.480 -6.284 1.00 1.43 H new ATOM 0 HG13 VAL A 22 4.163 -17.216 -6.229 1.00 1.43 H new ATOM 0 HG21 VAL A 22 6.651 -18.021 -4.592 1.00 44.33 H new ATOM 0 HG22 VAL A 22 6.094 -18.902 -6.034 1.00 44.33 H new ATOM 0 HG23 VAL A 22 7.760 -18.280 -5.959 1.00 44.33 H new ATOM 356 N GLY A 23 6.788 -14.627 -8.709 1.00 70.15 N ATOM 357 CA GLY A 23 6.422 -13.342 -9.275 1.00 14.33 C ATOM 358 C GLY A 23 6.006 -13.445 -10.729 1.00 5.11 C ATOM 359 O GLY A 23 5.240 -12.618 -11.223 1.00 30.01 O ATOM 0 H GLY A 23 7.788 -14.760 -8.558 1.00 70.15 H new ATOM 0 HA2 GLY A 23 5.604 -12.913 -8.696 1.00 14.33 H new ATOM 0 HA3 GLY A 23 7.266 -12.657 -9.190 1.00 14.33 H new ATOM 363 N SER A 24 6.515 -14.462 -11.417 1.00 71.11 N ATOM 364 CA SER A 24 6.197 -14.667 -12.825 1.00 73.33 C ATOM 365 C SER A 24 4.842 -15.352 -12.982 1.00 42.20 C ATOM 366 O SER A 24 4.127 -15.121 -13.956 1.00 54.41 O ATOM 367 CB SER A 24 7.285 -15.505 -13.499 1.00 42.11 C ATOM 368 OG SER A 24 6.877 -15.930 -14.788 1.00 1.01 O ATOM 0 H SER A 24 7.149 -15.157 -11.022 1.00 71.11 H new ATOM 0 HA SER A 24 6.150 -13.690 -13.307 1.00 73.33 H new ATOM 0 HB2 SER A 24 8.201 -14.920 -13.579 1.00 42.11 H new ATOM 0 HB3 SER A 24 7.514 -16.374 -12.882 1.00 42.11 H new ATOM 0 HG SER A 24 7.590 -16.462 -15.198 1.00 1.01 H new ATOM 374 N ALA A 25 4.498 -16.196 -12.015 1.00 54.01 N ATOM 375 CA ALA A 25 3.229 -16.913 -12.044 1.00 30.25 C ATOM 376 C ALA A 25 2.101 -16.055 -11.481 1.00 74.42 C ATOM 377 O ALA A 25 0.944 -16.191 -11.883 1.00 42.03 O ATOM 378 CB ALA A 25 3.342 -18.216 -11.266 1.00 31.21 C ATOM 0 H ALA A 25 5.080 -16.400 -11.202 1.00 54.01 H new ATOM 0 HA ALA A 25 2.992 -17.142 -13.083 1.00 30.25 H new ATOM 0 HB1 ALA A 25 2.387 -18.741 -11.296 1.00 31.21 H new ATOM 0 HB2 ALA A 25 4.114 -18.841 -11.714 1.00 31.21 H new ATOM 0 HB3 ALA A 25 3.605 -18.000 -10.231 1.00 31.21 H new ATOM 384 N LEU A 26 2.443 -15.173 -10.549 1.00 71.10 N ATOM 385 CA LEU A 26 1.458 -14.293 -9.930 1.00 52.33 C ATOM 386 C LEU A 26 1.148 -13.102 -10.833 1.00 23.53 C ATOM 387 O LEU A 26 0.116 -12.449 -10.683 1.00 1.14 O ATOM 388 CB LEU A 26 1.965 -13.800 -8.574 1.00 23.52 C ATOM 389 CG LEU A 26 1.193 -12.638 -7.950 1.00 11.31 C ATOM 390 CD1 LEU A 26 1.052 -12.835 -6.449 1.00 32.14 C ATOM 391 CD2 LEU A 26 1.882 -11.315 -8.253 1.00 65.53 C ATOM 0 H LEU A 26 3.395 -15.048 -10.205 1.00 71.10 H new ATOM 0 HA LEU A 26 0.541 -14.863 -9.782 1.00 52.33 H new ATOM 0 HB2 LEU A 26 1.948 -14.637 -7.876 1.00 23.52 H new ATOM 0 HB3 LEU A 26 3.007 -13.499 -8.686 1.00 23.52 H new ATOM 0 HG LEU A 26 0.195 -12.614 -8.388 1.00 11.31 H new ATOM 0 HD11 LEU A 26 0.500 -11.998 -6.022 1.00 32.14 H new ATOM 0 HD12 LEU A 26 0.514 -13.762 -6.253 1.00 32.14 H new ATOM 0 HD13 LEU A 26 2.041 -12.886 -5.994 1.00 32.14 H new ATOM 0 HD21 LEU A 26 1.318 -10.499 -7.801 1.00 65.53 H new ATOM 0 HD22 LEU A 26 2.892 -11.329 -7.844 1.00 65.53 H new ATOM 0 HD23 LEU A 26 1.930 -11.168 -9.332 1.00 65.53 H new ATOM 403 N SER A 27 2.049 -12.828 -11.771 1.00 74.23 N ATOM 404 CA SER A 27 1.873 -11.716 -12.697 1.00 54.34 C ATOM 405 C SER A 27 1.539 -12.222 -14.097 1.00 53.14 C ATOM 406 O SER A 27 1.305 -11.435 -15.015 1.00 3.13 O ATOM 407 CB SER A 27 3.138 -10.856 -12.742 1.00 33.42 C ATOM 408 OG SER A 27 2.863 -9.572 -13.273 1.00 42.31 O ATOM 0 H SER A 27 2.908 -13.361 -11.910 1.00 74.23 H new ATOM 0 HA SER A 27 1.041 -11.108 -12.341 1.00 54.34 H new ATOM 0 HB2 SER A 27 3.550 -10.757 -11.738 1.00 33.42 H new ATOM 0 HB3 SER A 27 3.896 -11.350 -13.350 1.00 33.42 H new ATOM 0 HG SER A 27 2.284 -9.660 -14.059 1.00 42.31 H new ATOM 414 N SER A 28 1.518 -13.542 -14.253 1.00 40.33 N ATOM 415 CA SER A 28 1.217 -14.155 -15.542 1.00 13.34 C ATOM 416 C SER A 28 -0.289 -14.189 -15.788 1.00 45.32 C ATOM 417 O SER A 28 -0.747 -14.643 -16.836 1.00 61.14 O ATOM 418 CB SER A 28 1.787 -15.573 -15.601 1.00 71.13 C ATOM 419 OG SER A 28 3.038 -15.592 -16.266 1.00 61.23 O ATOM 0 H SER A 28 1.706 -14.207 -13.503 1.00 40.33 H new ATOM 0 HA SER A 28 1.682 -13.552 -16.322 1.00 13.34 H new ATOM 0 HB2 SER A 28 1.903 -15.964 -14.590 1.00 71.13 H new ATOM 0 HB3 SER A 28 1.087 -16.229 -16.118 1.00 71.13 H new ATOM 0 HG SER A 28 3.760 -15.539 -15.606 1.00 61.23 H new ATOM 425 N SER A 29 -1.052 -13.705 -14.814 1.00 55.42 N ATOM 426 CA SER A 29 -2.506 -13.683 -14.922 1.00 55.54 C ATOM 427 C SER A 29 -3.023 -12.250 -15.009 1.00 51.41 C ATOM 428 O SER A 29 -4.149 -11.958 -14.607 1.00 63.22 O ATOM 429 CB SER A 29 -3.139 -14.393 -13.724 1.00 71.13 C ATOM 430 OG SER A 29 -2.438 -15.583 -13.409 1.00 25.25 O ATOM 0 H SER A 29 -0.688 -13.323 -13.941 1.00 55.42 H new ATOM 0 HA SER A 29 -2.785 -14.208 -15.836 1.00 55.54 H new ATOM 0 HB2 SER A 29 -3.139 -13.727 -12.861 1.00 71.13 H new ATOM 0 HB3 SER A 29 -4.180 -14.628 -13.945 1.00 71.13 H new ATOM 0 HG SER A 29 -2.861 -16.018 -12.639 1.00 25.25 H new ATOM 436 N GLY A 30 -2.190 -11.358 -15.538 1.00 13.34 N ATOM 437 CA GLY A 30 -2.579 -9.966 -15.668 1.00 14.31 C ATOM 438 C GLY A 30 -2.822 -9.564 -17.109 1.00 43.03 C ATOM 439 O GLY A 30 -2.696 -8.393 -17.464 1.00 55.31 O ATOM 0 H GLY A 30 -1.253 -11.575 -15.879 1.00 13.34 H new ATOM 0 HA2 GLY A 30 -3.484 -9.789 -15.087 1.00 14.31 H new ATOM 0 HA3 GLY A 30 -1.799 -9.333 -15.244 1.00 14.31 H new ATOM 443 N GLY A 31 -3.168 -10.539 -17.944 1.00 35.42 N ATOM 444 CA GLY A 31 -3.421 -10.261 -19.346 1.00 34.45 C ATOM 445 C GLY A 31 -4.667 -9.424 -19.555 1.00 12.31 C ATOM 446 O GLY A 31 -4.839 -8.809 -20.607 1.00 2.42 O ATOM 0 H GLY A 31 -3.278 -11.517 -17.675 1.00 35.42 H new ATOM 0 HA2 GLY A 31 -2.562 -9.741 -19.771 1.00 34.45 H new ATOM 0 HA3 GLY A 31 -3.524 -11.202 -19.887 1.00 34.45 H new ATOM 450 N GLN A 32 -5.539 -9.401 -18.552 1.00 22.23 N ATOM 451 CA GLN A 32 -6.776 -8.634 -18.633 1.00 33.43 C ATOM 452 C GLN A 32 -6.584 -7.230 -18.069 1.00 74.15 C ATOM 453 O GLN A 32 -7.514 -6.425 -18.057 1.00 14.52 O ATOM 454 CB GLN A 32 -7.896 -9.352 -17.876 1.00 42.42 C ATOM 455 CG GLN A 32 -8.367 -10.628 -18.554 1.00 31.22 C ATOM 456 CD GLN A 32 -9.711 -11.102 -18.036 1.00 51.42 C ATOM 457 OE1 GLN A 32 -9.808 -12.145 -17.389 1.00 43.04 O ATOM 458 NE2 GLN A 32 -10.758 -10.335 -18.319 1.00 20.14 N ATOM 0 H GLN A 32 -5.412 -9.905 -17.674 1.00 22.23 H new ATOM 0 HA GLN A 32 -7.053 -8.549 -19.684 1.00 33.43 H new ATOM 0 HB2 GLN A 32 -7.549 -9.591 -16.871 1.00 42.42 H new ATOM 0 HB3 GLN A 32 -8.743 -8.674 -17.768 1.00 42.42 H new ATOM 0 HG2 GLN A 32 -8.435 -10.460 -19.629 1.00 31.22 H new ATOM 0 HG3 GLN A 32 -7.625 -11.412 -18.400 1.00 31.22 H new ATOM 0 HE21 GLN A 32 -10.632 -9.478 -18.858 1.00 20.14 H new ATOM 0 HE22 GLN A 32 -11.688 -10.603 -17.997 1.00 20.14 H new ATOM 467 N GLU A 33 -5.372 -6.945 -17.604 1.00 52.24 N ATOM 468 CA GLU A 33 -5.060 -5.638 -17.039 1.00 1.43 C ATOM 469 C GLU A 33 -4.628 -4.662 -18.130 1.00 2.14 C ATOM 470 O GLU A 33 -3.665 -4.912 -18.853 1.00 62.15 O ATOM 471 CB GLU A 33 -3.957 -5.763 -15.985 1.00 71.25 C ATOM 472 CG GLU A 33 -4.251 -6.803 -14.917 1.00 72.13 C ATOM 473 CD GLU A 33 -5.366 -6.378 -13.981 1.00 23.50 C ATOM 474 OE1 GLU A 33 -5.696 -5.174 -13.961 1.00 31.24 O ATOM 475 OE2 GLU A 33 -5.907 -7.249 -13.269 1.00 32.52 O ATOM 0 H GLU A 33 -4.591 -7.601 -17.607 1.00 52.24 H new ATOM 0 HA GLU A 33 -5.962 -5.251 -16.566 1.00 1.43 H new ATOM 0 HB2 GLU A 33 -3.020 -6.018 -16.480 1.00 71.25 H new ATOM 0 HB3 GLU A 33 -3.812 -4.794 -15.507 1.00 71.25 H new ATOM 0 HG2 GLU A 33 -4.522 -7.744 -15.396 1.00 72.13 H new ATOM 0 HG3 GLU A 33 -3.347 -6.990 -14.338 1.00 72.13 H new TER 482 GLU A 33