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+ -172:sc= -0.0793 (180deg=-0.169) 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+ 180:sc= 0 (180deg=0) 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 101:sc= 0.0151 USER MOD Single : A 28 SER OG : rot 81:sc= 1.29 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.137 1.238 -0.047 1.00 21.41 N ATOM 2 CA GLY A 1 2.150 0.210 0.110 1.00 41.34 C ATOM 3 C GLY A 1 1.874 -1.011 -0.745 1.00 20.03 C ATOM 4 O GLY A 1 2.767 -1.823 -0.987 1.00 44.24 O ATOM 0 H1 GLY A 1 1.438 2.101 0.449 1.00 21.41 H new ATOM 0 H2 GLY A 1 1.008 1.447 -1.058 1.00 21.41 H new ATOM 0 H3 GLY A 1 0.238 0.904 0.355 1.00 21.41 H new ATOM 0 HA2 GLY A 1 3.125 0.621 -0.153 1.00 41.34 H new ATOM 0 HA3 GLY A 1 2.202 -0.088 1.157 1.00 41.34 H new ATOM 8 N PHE A 2 0.633 -1.144 -1.201 1.00 40.31 N ATOM 9 CA PHE A 2 0.241 -2.277 -2.031 1.00 53.31 C ATOM 10 C PHE A 2 0.883 -2.187 -3.412 1.00 72.14 C ATOM 11 O PHE A 2 0.838 -3.138 -4.193 1.00 61.20 O ATOM 12 CB PHE A 2 -1.282 -2.333 -2.167 1.00 33.41 C ATOM 13 CG PHE A 2 -1.897 -3.540 -1.518 1.00 75.30 C ATOM 14 CD1 PHE A 2 -1.870 -4.773 -2.150 1.00 45.12 C ATOM 15 CD2 PHE A 2 -2.503 -3.442 -0.276 1.00 31.22 C ATOM 16 CE1 PHE A 2 -2.436 -5.885 -1.556 1.00 4.34 C ATOM 17 CE2 PHE A 2 -3.071 -4.551 0.324 1.00 4.20 C ATOM 18 CZ PHE A 2 -3.036 -5.774 -0.316 1.00 43.24 C ATOM 0 H PHE A 2 -0.118 -0.481 -1.010 1.00 40.31 H new ATOM 0 HA PHE A 2 0.590 -3.189 -1.546 1.00 53.31 H new ATOM 0 HB2 PHE A 2 -1.712 -1.434 -1.725 1.00 33.41 H new ATOM 0 HB3 PHE A 2 -1.545 -2.325 -3.225 1.00 33.41 H new ATOM 0 HD1 PHE A 2 -1.401 -4.866 -3.118 1.00 45.12 H new ATOM 0 HD2 PHE A 2 -2.532 -2.488 0.230 1.00 31.22 H new ATOM 0 HE1 PHE A 2 -2.409 -6.840 -2.060 1.00 4.34 H new ATOM 0 HE2 PHE A 2 -3.541 -4.461 1.292 1.00 4.20 H new ATOM 0 HZ PHE A 2 -3.477 -6.642 0.152 1.00 43.24 H new ATOM 28 N PHE A 3 1.479 -1.037 -3.707 1.00 44.14 N ATOM 29 CA PHE A 3 2.130 -0.821 -4.995 1.00 33.13 C ATOM 30 C PHE A 3 3.648 -0.825 -4.845 1.00 21.45 C ATOM 31 O PHE A 3 4.379 -0.955 -5.826 1.00 22.52 O ATOM 32 CB PHE A 3 1.670 0.504 -5.606 1.00 61.04 C ATOM 33 CG PHE A 3 2.017 0.645 -7.061 1.00 73.21 C ATOM 34 CD1 PHE A 3 1.275 -0.012 -8.030 1.00 43.32 C ATOM 35 CD2 PHE A 3 3.083 1.434 -7.459 1.00 45.14 C ATOM 36 CE1 PHE A 3 1.593 0.116 -9.369 1.00 74.32 C ATOM 37 CE2 PHE A 3 3.405 1.566 -8.797 1.00 64.42 C ATOM 38 CZ PHE A 3 2.658 0.906 -9.753 1.00 42.34 C ATOM 0 H PHE A 3 1.525 -0.240 -3.072 1.00 44.14 H new ATOM 0 HA PHE A 3 1.847 -1.638 -5.659 1.00 33.13 H new ATOM 0 HB2 PHE A 3 0.590 0.594 -5.488 1.00 61.04 H new ATOM 0 HB3 PHE A 3 2.121 1.327 -5.052 1.00 61.04 H new ATOM 0 HD1 PHE A 3 0.440 -0.630 -7.736 1.00 43.32 H new ATOM 0 HD2 PHE A 3 3.670 1.952 -6.715 1.00 45.14 H new ATOM 0 HE1 PHE A 3 1.008 -0.402 -10.115 1.00 74.32 H new ATOM 0 HE2 PHE A 3 4.239 2.184 -9.094 1.00 64.42 H new ATOM 0 HZ PHE A 3 2.907 1.008 -10.799 1.00 42.34 H new ATOM 48 N ALA A 4 4.115 -0.682 -3.608 1.00 51.55 N ATOM 49 CA ALA A 4 5.545 -0.670 -3.329 1.00 23.24 C ATOM 50 C ALA A 4 5.924 -1.786 -2.361 1.00 22.02 C ATOM 51 O ALA A 4 7.010 -1.775 -1.779 1.00 33.13 O ATOM 52 CB ALA A 4 5.963 0.681 -2.768 1.00 53.42 C ATOM 0 H ALA A 4 3.523 -0.573 -2.784 1.00 51.55 H new ATOM 0 HA ALA A 4 6.074 -0.841 -4.267 1.00 23.24 H new ATOM 0 HB1 ALA A 4 7.034 0.675 -2.564 1.00 53.42 H new ATOM 0 HB2 ALA A 4 5.736 1.462 -3.493 1.00 53.42 H new ATOM 0 HB3 ALA A 4 5.419 0.875 -1.844 1.00 53.42 H new ATOM 58 N LEU A 5 5.023 -2.748 -2.192 1.00 44.32 N ATOM 59 CA LEU A 5 5.263 -3.872 -1.294 1.00 1.44 C ATOM 60 C LEU A 5 6.133 -4.930 -1.965 1.00 11.42 C ATOM 61 O LEU A 5 6.654 -5.829 -1.304 1.00 44.44 O ATOM 62 CB LEU A 5 3.935 -4.491 -0.854 1.00 1.31 C ATOM 63 CG LEU A 5 4.021 -5.872 -0.204 1.00 22.01 C ATOM 64 CD1 LEU A 5 2.923 -6.043 0.834 1.00 73.02 C ATOM 65 CD2 LEU A 5 3.935 -6.965 -1.260 1.00 12.44 C ATOM 0 H LEU A 5 4.120 -2.772 -2.665 1.00 44.32 H new ATOM 0 HA LEU A 5 5.791 -3.498 -0.417 1.00 1.44 H new ATOM 0 HB2 LEU A 5 3.455 -3.810 -0.151 1.00 1.31 H new ATOM 0 HB3 LEU A 5 3.284 -4.561 -1.725 1.00 1.31 H new ATOM 0 HG LEU A 5 4.984 -5.956 0.299 1.00 22.01 H new ATOM 0 HD11 LEU A 5 3.000 -7.032 1.286 1.00 73.02 H new ATOM 0 HD12 LEU A 5 3.031 -5.282 1.607 1.00 73.02 H new ATOM 0 HD13 LEU A 5 1.950 -5.938 0.355 1.00 73.02 H new ATOM 0 HD21 LEU A 5 3.998 -7.941 -0.779 1.00 12.44 H new ATOM 0 HD22 LEU A 5 2.987 -6.883 -1.792 1.00 12.44 H new ATOM 0 HD23 LEU A 5 4.758 -6.855 -1.966 1.00 12.44 H new ATOM 77 N ILE A 6 6.286 -4.815 -3.280 1.00 5.34 N ATOM 78 CA ILE A 6 7.096 -5.759 -4.039 1.00 60.31 C ATOM 79 C ILE A 6 8.555 -5.711 -3.599 1.00 43.43 C ATOM 80 O ILE A 6 9.160 -6.726 -3.255 1.00 30.23 O ATOM 81 CB ILE A 6 7.018 -5.479 -5.551 1.00 73.25 C ATOM 82 CG1 ILE A 6 5.833 -6.224 -6.170 1.00 31.24 C ATOM 83 CG2 ILE A 6 8.317 -5.882 -6.233 1.00 2.44 C ATOM 84 CD1 ILE A 6 4.580 -6.174 -5.324 1.00 13.10 C ATOM 0 H ILE A 6 5.860 -4.078 -3.841 1.00 5.34 H new ATOM 0 HA ILE A 6 6.692 -6.752 -3.840 1.00 60.31 H new ATOM 0 HB ILE A 6 6.869 -4.409 -5.699 1.00 73.25 H new ATOM 0 HG12 ILE A 6 5.618 -5.797 -7.150 1.00 31.24 H new ATOM 0 HG13 ILE A 6 6.112 -7.265 -6.330 1.00 31.24 H new ATOM 0 HG21 ILE A 6 8.246 -5.678 -7.301 1.00 2.44 H new ATOM 0 HG22 ILE A 6 9.143 -5.311 -5.809 1.00 2.44 H new ATOM 0 HG23 ILE A 6 8.494 -6.946 -6.078 1.00 2.44 H new ATOM 0 HD11 ILE A 6 3.781 -6.722 -5.824 1.00 13.10 H new ATOM 0 HD12 ILE A 6 4.778 -6.627 -4.353 1.00 13.10 H new ATOM 0 HD13 ILE A 6 4.276 -5.137 -5.185 1.00 13.10 H new ATOM 96 N PRO A 7 9.136 -4.502 -3.609 1.00 1.42 N ATOM 97 CA PRO A 7 10.531 -4.290 -3.211 1.00 61.33 C ATOM 98 C PRO A 7 10.744 -4.489 -1.714 1.00 72.05 C ATOM 99 O PRO A 7 11.846 -4.812 -1.271 1.00 31.32 O ATOM 100 CB PRO A 7 10.794 -2.833 -3.600 1.00 60.30 C ATOM 101 CG PRO A 7 9.452 -2.188 -3.579 1.00 13.53 C ATOM 102 CD PRO A 7 8.475 -3.248 -4.008 1.00 3.52 C ATOM 0 HA PRO A 7 11.204 -5.001 -3.690 1.00 61.33 H new ATOM 0 HB2 PRO A 7 11.475 -2.352 -2.898 1.00 60.30 H new ATOM 0 HB3 PRO A 7 11.252 -2.763 -4.587 1.00 60.30 H new ATOM 0 HG2 PRO A 7 9.213 -1.818 -2.582 1.00 13.53 H new ATOM 0 HG3 PRO A 7 9.420 -1.332 -4.253 1.00 13.53 H new ATOM 0 HD2 PRO A 7 7.510 -3.128 -3.516 1.00 3.52 H new ATOM 0 HD3 PRO A 7 8.291 -3.214 -5.082 1.00 3.52 H new ATOM 110 N LYS A 8 9.682 -4.294 -0.940 1.00 21.13 N ATOM 111 CA LYS A 8 9.751 -4.453 0.508 1.00 62.40 C ATOM 112 C LYS A 8 9.554 -5.913 0.905 1.00 63.13 C ATOM 113 O LYS A 8 9.982 -6.337 1.979 1.00 14.21 O ATOM 114 CB LYS A 8 8.693 -3.582 1.189 1.00 44.24 C ATOM 115 CG LYS A 8 8.029 -4.250 2.379 1.00 33.54 C ATOM 116 CD LYS A 8 6.999 -3.340 3.027 1.00 73.10 C ATOM 117 CE LYS A 8 5.707 -4.085 3.328 1.00 62.11 C ATOM 118 NZ LYS A 8 5.728 -4.708 4.681 1.00 42.55 N ATOM 0 H LYS A 8 8.763 -4.025 -1.291 1.00 21.13 H new ATOM 0 HA LYS A 8 10.741 -4.135 0.836 1.00 62.40 H new ATOM 0 HB2 LYS A 8 9.157 -2.652 1.517 1.00 44.24 H new ATOM 0 HB3 LYS A 8 7.928 -3.316 0.459 1.00 44.24 H new ATOM 0 HG2 LYS A 8 7.548 -5.174 2.057 1.00 33.54 H new ATOM 0 HG3 LYS A 8 8.787 -4.524 3.113 1.00 33.54 H new ATOM 0 HD2 LYS A 8 7.406 -2.928 3.950 1.00 73.10 H new ATOM 0 HD3 LYS A 8 6.789 -2.498 2.367 1.00 73.10 H new ATOM 0 HE2 LYS A 8 4.866 -3.395 3.259 1.00 62.11 H new ATOM 0 HE3 LYS A 8 5.549 -4.857 2.575 1.00 62.11 H new ATOM 0 HZ1 LYS A 8 4.830 -5.206 4.848 1.00 42.55 H new ATOM 0 HZ2 LYS A 8 6.515 -5.385 4.739 1.00 42.55 H new ATOM 0 HZ3 LYS A 8 5.853 -3.969 5.402 1.00 42.55 H new ATOM 132 N ILE A 9 8.907 -6.677 0.031 1.00 10.21 N ATOM 133 CA ILE A 9 8.657 -8.089 0.290 1.00 33.22 C ATOM 134 C ILE A 9 9.963 -8.853 0.481 1.00 52.11 C ATOM 135 O ILE A 9 10.046 -9.763 1.306 1.00 5.24 O ATOM 136 CB ILE A 9 7.858 -8.739 -0.855 1.00 51.32 C ATOM 137 CG1 ILE A 9 6.752 -9.633 -0.292 1.00 30.35 C ATOM 138 CG2 ILE A 9 8.784 -9.538 -1.760 1.00 13.01 C ATOM 139 CD1 ILE A 9 7.269 -10.901 0.352 1.00 43.21 C ATOM 0 H ILE A 9 8.547 -6.342 -0.862 1.00 10.21 H new ATOM 0 HA ILE A 9 8.070 -8.142 1.207 1.00 33.22 H new ATOM 0 HB ILE A 9 7.394 -7.950 -1.448 1.00 51.32 H new ATOM 0 HG12 ILE A 9 6.179 -9.069 0.444 1.00 30.35 H new ATOM 0 HG13 ILE A 9 6.065 -9.897 -1.096 1.00 30.35 H new ATOM 0 HG21 ILE A 9 8.205 -9.991 -2.564 1.00 13.01 H new ATOM 0 HG22 ILE A 9 9.538 -8.876 -2.185 1.00 13.01 H new ATOM 0 HG23 ILE A 9 9.274 -10.320 -1.180 1.00 13.01 H new ATOM 0 HD11 ILE A 9 6.430 -11.486 0.729 1.00 43.21 H new ATOM 0 HD12 ILE A 9 7.817 -11.487 -0.386 1.00 43.21 H new ATOM 0 HD13 ILE A 9 7.933 -10.645 1.178 1.00 43.21 H new ATOM 151 N ILE A 10 10.980 -8.476 -0.286 1.00 52.44 N ATOM 152 CA ILE A 10 12.283 -9.123 -0.200 1.00 32.04 C ATOM 153 C ILE A 10 13.216 -8.358 0.733 1.00 33.21 C ATOM 154 O ILE A 10 14.186 -8.913 1.249 1.00 43.34 O ATOM 155 CB ILE A 10 12.945 -9.243 -1.585 1.00 3.12 C ATOM 156 CG1 ILE A 10 12.268 -10.343 -2.405 1.00 21.13 C ATOM 157 CG2 ILE A 10 14.433 -9.524 -1.438 1.00 22.02 C ATOM 158 CD1 ILE A 10 12.100 -11.643 -1.649 1.00 51.23 C ATOM 0 H ILE A 10 10.927 -7.725 -0.974 1.00 52.44 H new ATOM 0 HA ILE A 10 12.113 -10.123 0.200 1.00 32.04 H new ATOM 0 HB ILE A 10 12.824 -8.297 -2.112 1.00 3.12 H new ATOM 0 HG12 ILE A 10 11.289 -9.992 -2.730 1.00 21.13 H new ATOM 0 HG13 ILE A 10 12.855 -10.528 -3.304 1.00 21.13 H new ATOM 0 HG21 ILE A 10 14.887 -9.606 -2.426 1.00 22.02 H new ATOM 0 HG22 ILE A 10 14.905 -8.709 -0.888 1.00 22.02 H new ATOM 0 HG23 ILE A 10 14.575 -10.458 -0.895 1.00 22.02 H new ATOM 0 HD11 ILE A 10 11.613 -12.377 -2.291 1.00 51.23 H new ATOM 0 HD12 ILE A 10 13.078 -12.017 -1.347 1.00 51.23 H new ATOM 0 HD13 ILE A 10 11.487 -11.473 -0.764 1.00 51.23 H new ATOM 170 N SER A 11 12.914 -7.082 0.947 1.00 14.40 N ATOM 171 CA SER A 11 13.726 -6.239 1.817 1.00 62.13 C ATOM 172 C SER A 11 13.936 -6.903 3.174 1.00 5.02 C ATOM 173 O SER A 11 15.003 -6.785 3.777 1.00 44.14 O ATOM 174 CB SER A 11 13.064 -4.872 2.002 1.00 62.33 C ATOM 175 OG SER A 11 13.817 -4.056 2.882 1.00 32.24 O ATOM 0 H SER A 11 12.113 -6.609 0.530 1.00 14.40 H new ATOM 0 HA SER A 11 14.699 -6.102 1.344 1.00 62.13 H new ATOM 0 HB2 SER A 11 12.967 -4.377 1.035 1.00 62.33 H new ATOM 0 HB3 SER A 11 12.056 -5.003 2.395 1.00 62.33 H new ATOM 0 HG SER A 11 13.374 -3.188 2.982 1.00 32.24 H new ATOM 181 N SER A 12 12.910 -7.601 3.650 1.00 64.45 N ATOM 182 CA SER A 12 12.980 -8.282 4.938 1.00 52.54 C ATOM 183 C SER A 12 13.484 -9.712 4.770 1.00 2.32 C ATOM 184 O SER A 12 14.618 -10.042 5.119 1.00 33.21 O ATOM 185 CB SER A 12 11.605 -8.289 5.609 1.00 2.21 C ATOM 186 OG SER A 12 11.507 -7.262 6.581 1.00 20.31 O ATOM 0 H SER A 12 12.020 -7.710 3.163 1.00 64.45 H new ATOM 0 HA SER A 12 13.683 -7.740 5.571 1.00 52.54 H new ATOM 0 HB2 SER A 12 10.828 -8.156 4.856 1.00 2.21 H new ATOM 0 HB3 SER A 12 11.431 -9.257 6.079 1.00 2.21 H new ATOM 0 HG SER A 12 10.619 -7.286 6.994 1.00 20.31 H new ATOM 192 N PRO A 13 12.623 -10.582 4.223 1.00 14.20 N ATOM 193 CA PRO A 13 12.957 -11.991 3.996 1.00 44.22 C ATOM 194 C PRO A 13 13.992 -12.170 2.890 1.00 2.31 C ATOM 195 O PRO A 13 14.519 -11.193 2.355 1.00 25.43 O ATOM 196 CB PRO A 13 11.620 -12.611 3.582 1.00 4.14 C ATOM 197 CG PRO A 13 10.838 -11.479 3.012 1.00 12.33 C ATOM 198 CD PRO A 13 11.255 -10.257 3.783 1.00 22.14 C ATOM 0 HA PRO A 13 13.401 -12.452 4.879 1.00 44.22 H new ATOM 0 HB2 PRO A 13 11.762 -13.404 2.847 1.00 4.14 H new ATOM 0 HB3 PRO A 13 11.108 -13.055 4.436 1.00 4.14 H new ATOM 0 HG2 PRO A 13 11.045 -11.359 1.949 1.00 12.33 H new ATOM 0 HG3 PRO A 13 9.767 -11.656 3.111 1.00 12.33 H new ATOM 0 HD2 PRO A 13 11.235 -9.363 3.160 1.00 22.14 H new ATOM 0 HD3 PRO A 13 10.594 -10.071 4.630 1.00 22.14 H new ATOM 206 N LEU A 14 14.278 -13.422 2.551 1.00 5.23 N ATOM 207 CA LEU A 14 15.251 -13.729 1.508 1.00 54.12 C ATOM 208 C LEU A 14 14.695 -14.762 0.533 1.00 52.33 C ATOM 209 O LEU A 14 15.430 -15.607 0.021 1.00 11.42 O ATOM 210 CB LEU A 14 16.550 -14.245 2.129 1.00 14.24 C ATOM 211 CG LEU A 14 16.405 -15.390 3.133 1.00 42.42 C ATOM 212 CD1 LEU A 14 16.163 -16.705 2.410 1.00 33.50 C ATOM 213 CD2 LEU A 14 17.641 -15.484 4.016 1.00 50.22 C ATOM 0 H LEU A 14 13.850 -14.241 2.983 1.00 5.23 H new ATOM 0 HA LEU A 14 15.459 -12.811 0.958 1.00 54.12 H new ATOM 0 HB2 LEU A 14 17.208 -14.574 1.325 1.00 14.24 H new ATOM 0 HB3 LEU A 14 17.047 -13.412 2.627 1.00 14.24 H new ATOM 0 HG LEU A 14 15.544 -15.185 3.769 1.00 42.42 H new ATOM 0 HD11 LEU A 14 16.062 -17.508 3.140 1.00 33.50 H new ATOM 0 HD12 LEU A 14 15.249 -16.633 1.821 1.00 33.50 H new ATOM 0 HD13 LEU A 14 17.004 -16.918 1.750 1.00 33.50 H new ATOM 0 HD21 LEU A 14 17.521 -16.304 4.724 1.00 50.22 H new ATOM 0 HD22 LEU A 14 18.518 -15.666 3.396 1.00 50.22 H new ATOM 0 HD23 LEU A 14 17.770 -14.549 4.562 1.00 50.22 H new ATOM 225 N PHE A 15 13.393 -14.687 0.278 1.00 53.42 N ATOM 226 CA PHE A 15 12.738 -15.614 -0.637 1.00 61.24 C ATOM 227 C PHE A 15 12.872 -15.139 -2.081 1.00 54.12 C ATOM 228 O PHE A 15 12.264 -15.703 -2.992 1.00 3.14 O ATOM 229 CB PHE A 15 11.260 -15.765 -0.273 1.00 73.30 C ATOM 230 CG PHE A 15 10.326 -15.260 -1.335 1.00 52.41 C ATOM 231 CD1 PHE A 15 9.954 -13.925 -1.371 1.00 62.34 C ATOM 232 CD2 PHE A 15 9.819 -16.119 -2.297 1.00 2.30 C ATOM 233 CE1 PHE A 15 9.095 -13.457 -2.348 1.00 2.43 C ATOM 234 CE2 PHE A 15 8.960 -15.656 -3.276 1.00 3.32 C ATOM 235 CZ PHE A 15 8.597 -14.323 -3.300 1.00 71.35 C ATOM 0 H PHE A 15 12.770 -13.993 0.692 1.00 53.42 H new ATOM 0 HA PHE A 15 13.228 -16.583 -0.545 1.00 61.24 H new ATOM 0 HB2 PHE A 15 11.047 -16.817 -0.083 1.00 73.30 H new ATOM 0 HB3 PHE A 15 11.066 -15.228 0.655 1.00 73.30 H new ATOM 0 HD1 PHE A 15 10.340 -13.243 -0.628 1.00 62.34 H new ATOM 0 HD2 PHE A 15 10.098 -17.162 -2.282 1.00 2.30 H new ATOM 0 HE1 PHE A 15 8.814 -12.414 -2.366 1.00 2.43 H new ATOM 0 HE2 PHE A 15 8.573 -16.335 -4.021 1.00 3.32 H new ATOM 0 HZ PHE A 15 7.924 -13.959 -4.063 1.00 71.35 H new ATOM 245 N LYS A 16 13.671 -14.097 -2.283 1.00 52.21 N ATOM 246 CA LYS A 16 13.886 -13.544 -3.615 1.00 64.10 C ATOM 247 C LYS A 16 14.088 -14.656 -4.640 1.00 32.05 C ATOM 248 O LYS A 16 13.723 -14.513 -5.807 1.00 43.32 O ATOM 249 CB LYS A 16 15.100 -12.612 -3.613 1.00 24.34 C ATOM 250 CG LYS A 16 16.430 -13.346 -3.581 1.00 1.11 C ATOM 251 CD LYS A 16 16.673 -14.002 -2.232 1.00 1.31 C ATOM 252 CE LYS A 16 18.086 -14.555 -2.127 1.00 42.54 C ATOM 253 NZ LYS A 16 19.071 -13.496 -1.772 1.00 1.40 N ATOM 0 H LYS A 16 14.181 -13.618 -1.541 1.00 52.21 H new ATOM 0 HA LYS A 16 12.999 -12.975 -3.892 1.00 64.10 H new ATOM 0 HB2 LYS A 16 15.064 -11.981 -4.501 1.00 24.34 H new ATOM 0 HB3 LYS A 16 15.039 -11.951 -2.749 1.00 24.34 H new ATOM 0 HG2 LYS A 16 16.447 -14.104 -4.364 1.00 1.11 H new ATOM 0 HG3 LYS A 16 17.238 -12.647 -3.797 1.00 1.11 H new ATOM 0 HD2 LYS A 16 16.506 -13.275 -1.437 1.00 1.31 H new ATOM 0 HD3 LYS A 16 15.954 -14.808 -2.083 1.00 1.31 H new ATOM 0 HE2 LYS A 16 18.113 -15.343 -1.374 1.00 42.54 H new ATOM 0 HE3 LYS A 16 18.369 -15.011 -3.076 1.00 42.54 H new ATOM 0 HZ1 LYS A 16 20.022 -13.913 -1.710 1.00 1.40 H new ATOM 0 HZ2 LYS A 16 19.064 -12.756 -2.503 1.00 1.40 H new ATOM 0 HZ3 LYS A 16 18.816 -13.078 -0.854 1.00 1.40 H new ATOM 267 N THR A 17 14.669 -15.766 -4.195 1.00 43.02 N ATOM 268 CA THR A 17 14.919 -16.902 -5.073 1.00 34.30 C ATOM 269 C THR A 17 13.619 -17.432 -5.669 1.00 44.01 C ATOM 270 O THR A 17 13.555 -17.754 -6.856 1.00 60.42 O ATOM 271 CB THR A 17 15.630 -18.045 -4.324 1.00 60.13 C ATOM 272 OG1 THR A 17 16.247 -18.935 -5.261 1.00 44.21 O ATOM 273 CG2 THR A 17 14.648 -18.817 -3.456 1.00 1.23 C ATOM 0 H THR A 17 14.975 -15.902 -3.232 1.00 43.02 H new ATOM 0 HA THR A 17 15.565 -16.546 -5.875 1.00 34.30 H new ATOM 0 HB THR A 17 16.394 -17.608 -3.681 1.00 60.13 H new ATOM 0 HG1 THR A 17 16.698 -19.658 -4.777 1.00 44.21 H new ATOM 0 HG21 THR A 17 15.173 -19.619 -2.937 1.00 1.23 H new ATOM 0 HG22 THR A 17 14.201 -18.143 -2.725 1.00 1.23 H new ATOM 0 HG23 THR A 17 13.865 -19.243 -4.083 1.00 1.23 H new ATOM 281 N LEU A 18 12.586 -17.519 -4.839 1.00 54.04 N ATOM 282 CA LEU A 18 11.286 -18.009 -5.285 1.00 70.32 C ATOM 283 C LEU A 18 10.446 -16.876 -5.865 1.00 12.33 C ATOM 284 O LEU A 18 9.468 -17.114 -6.574 1.00 54.44 O ATOM 285 CB LEU A 18 10.541 -18.668 -4.123 1.00 24.42 C ATOM 286 CG LEU A 18 10.228 -20.156 -4.284 1.00 21.30 C ATOM 287 CD1 LEU A 18 10.326 -20.870 -2.945 1.00 34.52 C ATOM 288 CD2 LEU A 18 8.847 -20.347 -4.893 1.00 73.51 C ATOM 0 H LEU A 18 12.623 -17.257 -3.854 1.00 54.04 H new ATOM 0 HA LEU A 18 11.454 -18.749 -6.067 1.00 70.32 H new ATOM 0 HB2 LEU A 18 11.133 -18.538 -3.217 1.00 24.42 H new ATOM 0 HB3 LEU A 18 9.603 -18.134 -3.970 1.00 24.42 H new ATOM 0 HG LEU A 18 10.964 -20.592 -4.959 1.00 21.30 H new ATOM 0 HD11 LEU A 18 10.100 -21.928 -3.079 1.00 34.52 H new ATOM 0 HD12 LEU A 18 11.335 -20.762 -2.548 1.00 34.52 H new ATOM 0 HD13 LEU A 18 9.613 -20.433 -2.246 1.00 34.52 H new ATOM 0 HD21 LEU A 18 8.641 -21.412 -5.000 1.00 73.51 H new ATOM 0 HD22 LEU A 18 8.097 -19.896 -4.243 1.00 73.51 H new ATOM 0 HD23 LEU A 18 8.812 -19.870 -5.873 1.00 73.51 H new ATOM 300 N LEU A 19 10.835 -15.643 -5.560 1.00 13.44 N ATOM 301 CA LEU A 19 10.119 -14.471 -6.052 1.00 52.21 C ATOM 302 C LEU A 19 10.012 -14.497 -7.573 1.00 62.34 C ATOM 303 O LEU A 19 8.944 -14.256 -8.135 1.00 51.31 O ATOM 304 CB LEU A 19 10.825 -13.191 -5.601 1.00 54.20 C ATOM 305 CG LEU A 19 10.010 -11.901 -5.708 1.00 74.54 C ATOM 306 CD1 LEU A 19 8.621 -12.192 -6.256 1.00 51.22 C ATOM 307 CD2 LEU A 19 9.918 -11.214 -4.354 1.00 34.33 C ATOM 0 H LEU A 19 11.642 -15.429 -4.974 1.00 13.44 H new ATOM 0 HA LEU A 19 9.112 -14.490 -5.635 1.00 52.21 H new ATOM 0 HB2 LEU A 19 11.134 -13.317 -4.563 1.00 54.20 H new ATOM 0 HB3 LEU A 19 11.733 -13.073 -6.192 1.00 54.20 H new ATOM 0 HG LEU A 19 10.518 -11.229 -6.400 1.00 74.54 H new ATOM 0 HD11 LEU A 19 8.055 -11.263 -6.325 1.00 51.22 H new ATOM 0 HD12 LEU A 19 8.707 -12.639 -7.246 1.00 51.22 H new ATOM 0 HD13 LEU A 19 8.104 -12.883 -5.590 1.00 51.22 H new ATOM 0 HD21 LEU A 19 9.335 -10.298 -4.450 1.00 34.33 H new ATOM 0 HD22 LEU A 19 9.433 -11.880 -3.640 1.00 34.33 H new ATOM 0 HD23 LEU A 19 10.920 -10.971 -4.001 1.00 34.33 H new ATOM 319 N SER A 20 11.126 -14.794 -8.234 1.00 65.45 N ATOM 320 CA SER A 20 11.159 -14.851 -9.691 1.00 70.22 C ATOM 321 C SER A 20 10.275 -15.981 -10.211 1.00 15.43 C ATOM 322 O SER A 20 9.865 -15.980 -11.371 1.00 43.52 O ATOM 323 CB SER A 20 12.595 -15.045 -10.183 1.00 54.13 C ATOM 324 OG SER A 20 13.183 -13.806 -10.541 1.00 75.22 O ATOM 0 H SER A 20 12.018 -14.999 -7.784 1.00 65.45 H new ATOM 0 HA SER A 20 10.775 -13.906 -10.075 1.00 70.22 H new ATOM 0 HB2 SER A 20 13.189 -15.521 -9.403 1.00 54.13 H new ATOM 0 HB3 SER A 20 12.601 -15.716 -11.042 1.00 54.13 H new ATOM 0 HG SER A 20 14.101 -13.957 -10.850 1.00 75.22 H new ATOM 330 N ALA A 21 9.984 -16.943 -9.342 1.00 32.32 N ATOM 331 CA ALA A 21 9.147 -18.078 -9.711 1.00 33.12 C ATOM 332 C ALA A 21 7.670 -17.762 -9.500 1.00 72.31 C ATOM 333 O ALA A 21 6.834 -18.050 -10.357 1.00 65.52 O ATOM 334 CB ALA A 21 9.545 -19.310 -8.911 1.00 15.42 C ATOM 0 H ALA A 21 10.315 -16.959 -8.377 1.00 32.32 H new ATOM 0 HA ALA A 21 9.300 -18.282 -10.771 1.00 33.12 H new ATOM 0 HB1 ALA A 21 8.912 -20.150 -9.197 1.00 15.42 H new ATOM 0 HB2 ALA A 21 10.587 -19.555 -9.115 1.00 15.42 H new ATOM 0 HB3 ALA A 21 9.422 -19.108 -7.847 1.00 15.42 H new ATOM 340 N VAL A 22 7.354 -17.169 -8.353 1.00 41.12 N ATOM 341 CA VAL A 22 5.977 -16.814 -8.030 1.00 4.40 C ATOM 342 C VAL A 22 5.554 -15.541 -8.754 1.00 52.22 C ATOM 343 O VAL A 22 4.374 -15.338 -9.037 1.00 33.14 O ATOM 344 CB VAL A 22 5.790 -16.615 -6.514 1.00 62.21 C ATOM 345 CG1 VAL A 22 4.358 -16.209 -6.201 1.00 41.35 C ATOM 346 CG2 VAL A 22 6.171 -17.881 -5.761 1.00 15.35 C ATOM 0 H VAL A 22 8.033 -16.924 -7.632 1.00 41.12 H new ATOM 0 HA VAL A 22 5.350 -17.642 -8.361 1.00 4.40 H new ATOM 0 HB VAL A 22 6.449 -15.811 -6.186 1.00 62.21 H new ATOM 0 HG11 VAL A 22 4.245 -16.073 -5.125 1.00 41.35 H new ATOM 0 HG12 VAL A 22 4.125 -15.274 -6.711 1.00 41.35 H new ATOM 0 HG13 VAL A 22 3.676 -16.988 -6.542 1.00 41.35 H new ATOM 0 HG21 VAL A 22 6.033 -17.724 -4.691 1.00 15.35 H new ATOM 0 HG22 VAL A 22 5.538 -18.705 -6.091 1.00 15.35 H new ATOM 0 HG23 VAL A 22 7.215 -18.123 -5.961 1.00 15.35 H new ATOM 356 N GLY A 23 6.526 -14.685 -9.053 1.00 44.31 N ATOM 357 CA GLY A 23 6.234 -13.442 -9.743 1.00 5.43 C ATOM 358 C GLY A 23 5.895 -13.655 -11.204 1.00 61.35 C ATOM 359 O GLY A 23 5.184 -12.851 -11.808 1.00 23.43 O ATOM 0 H GLY A 23 7.511 -14.830 -8.830 1.00 44.31 H new ATOM 0 HA2 GLY A 23 5.400 -12.943 -9.249 1.00 5.43 H new ATOM 0 HA3 GLY A 23 7.094 -12.777 -9.666 1.00 5.43 H new ATOM 363 N SER A 24 6.406 -14.741 -11.776 1.00 75.23 N ATOM 364 CA SER A 24 6.157 -15.055 -13.178 1.00 70.44 C ATOM 365 C SER A 24 4.790 -15.709 -13.354 1.00 73.15 C ATOM 366 O SER A 24 4.134 -15.535 -14.381 1.00 63.54 O ATOM 367 CB SER A 24 7.250 -15.980 -13.717 1.00 62.13 C ATOM 368 OG SER A 24 6.714 -16.930 -14.622 1.00 22.44 O ATOM 0 H SER A 24 6.995 -15.418 -11.290 1.00 75.23 H new ATOM 0 HA SER A 24 6.169 -14.122 -13.741 1.00 70.44 H new ATOM 0 HB2 SER A 24 8.017 -15.389 -14.217 1.00 62.13 H new ATOM 0 HB3 SER A 24 7.735 -16.496 -12.889 1.00 62.13 H new ATOM 0 HG SER A 24 7.433 -17.508 -14.953 1.00 22.44 H new ATOM 374 N ALA A 25 4.366 -16.462 -12.344 1.00 43.24 N ATOM 375 CA ALA A 25 3.077 -17.140 -12.385 1.00 71.35 C ATOM 376 C ALA A 25 1.951 -16.205 -11.958 1.00 74.30 C ATOM 377 O ALA A 25 0.813 -16.340 -12.410 1.00 34.44 O ATOM 378 CB ALA A 25 3.103 -18.377 -11.500 1.00 61.51 C ATOM 0 H ALA A 25 4.897 -16.618 -11.487 1.00 43.24 H new ATOM 0 HA ALA A 25 2.888 -17.447 -13.414 1.00 71.35 H new ATOM 0 HB1 ALA A 25 2.134 -18.874 -11.540 1.00 61.51 H new ATOM 0 HB2 ALA A 25 3.876 -19.060 -11.852 1.00 61.51 H new ATOM 0 HB3 ALA A 25 3.318 -18.085 -10.472 1.00 61.51 H new ATOM 384 N LEU A 26 2.274 -15.258 -11.085 1.00 0.11 N ATOM 385 CA LEU A 26 1.289 -14.300 -10.595 1.00 53.14 C ATOM 386 C LEU A 26 1.067 -13.181 -11.608 1.00 44.11 C ATOM 387 O LEU A 26 0.052 -12.487 -11.569 1.00 13.41 O ATOM 388 CB LEU A 26 1.741 -13.711 -9.258 1.00 44.12 C ATOM 389 CG LEU A 26 0.883 -12.575 -8.700 1.00 30.30 C ATOM 390 CD1 LEU A 26 0.555 -12.824 -7.236 1.00 71.20 C ATOM 391 CD2 LEU A 26 1.590 -11.239 -8.870 1.00 44.21 C ATOM 0 H LEU A 26 3.211 -15.133 -10.701 1.00 0.11 H new ATOM 0 HA LEU A 26 0.346 -14.828 -10.451 1.00 53.14 H new ATOM 0 HB2 LEU A 26 1.769 -14.514 -8.521 1.00 44.12 H new ATOM 0 HB3 LEU A 26 2.762 -13.346 -9.371 1.00 44.12 H new ATOM 0 HG LEU A 26 -0.051 -12.542 -9.260 1.00 30.30 H new ATOM 0 HD11 LEU A 26 -0.056 -12.005 -6.856 1.00 71.20 H new ATOM 0 HD12 LEU A 26 0.007 -13.761 -7.140 1.00 71.20 H new ATOM 0 HD13 LEU A 26 1.479 -12.884 -6.661 1.00 71.20 H new ATOM 0 HD21 LEU A 26 0.964 -10.442 -8.467 1.00 44.21 H new ATOM 0 HD22 LEU A 26 2.540 -11.260 -8.336 1.00 44.21 H new ATOM 0 HD23 LEU A 26 1.773 -11.056 -9.929 1.00 44.21 H new ATOM 403 N SER A 27 2.024 -13.013 -12.515 1.00 61.15 N ATOM 404 CA SER A 27 1.935 -11.977 -13.538 1.00 74.51 C ATOM 405 C SER A 27 1.658 -12.589 -14.908 1.00 71.31 C ATOM 406 O SER A 27 1.499 -11.875 -15.898 1.00 63.53 O ATOM 407 CB SER A 27 3.228 -11.162 -13.583 1.00 24.31 C ATOM 408 OG SER A 27 3.384 -10.388 -12.407 1.00 1.44 O ATOM 0 H SER A 27 2.870 -13.581 -12.562 1.00 61.15 H new ATOM 0 HA SER A 27 1.107 -11.317 -13.280 1.00 74.51 H new ATOM 0 HB2 SER A 27 4.080 -11.832 -13.697 1.00 24.31 H new ATOM 0 HB3 SER A 27 3.219 -10.507 -14.454 1.00 24.31 H new ATOM 0 HG SER A 27 4.012 -10.835 -11.802 1.00 1.44 H new ATOM 414 N SER A 28 1.601 -13.916 -14.956 1.00 65.41 N ATOM 415 CA SER A 28 1.348 -14.626 -16.204 1.00 71.14 C ATOM 416 C SER A 28 -0.143 -14.640 -16.528 1.00 41.55 C ATOM 417 O SER A 28 -0.561 -15.168 -17.559 1.00 3.13 O ATOM 418 CB SER A 28 1.875 -16.060 -16.117 1.00 43.50 C ATOM 419 OG SER A 28 3.160 -16.167 -16.705 1.00 2.12 O ATOM 0 H SER A 28 1.727 -14.521 -14.145 1.00 65.41 H new ATOM 0 HA SER A 28 1.872 -14.102 -17.003 1.00 71.14 H new ATOM 0 HB2 SER A 28 1.922 -16.371 -15.073 1.00 43.50 H new ATOM 0 HB3 SER A 28 1.184 -16.736 -16.620 1.00 43.50 H new ATOM 0 HG SER A 28 3.838 -15.861 -16.067 1.00 2.12 H new ATOM 425 N SER A 29 -0.940 -14.054 -15.641 1.00 34.24 N ATOM 426 CA SER A 29 -2.385 -14.001 -15.829 1.00 34.51 C ATOM 427 C SER A 29 -2.871 -12.557 -15.909 1.00 24.25 C ATOM 428 O SER A 29 -3.997 -12.247 -15.523 1.00 42.42 O ATOM 429 CB SER A 29 -3.097 -14.728 -14.686 1.00 22.02 C ATOM 430 OG SER A 29 -2.284 -15.760 -14.154 1.00 34.22 O ATOM 0 H SER A 29 -0.610 -13.609 -14.785 1.00 34.24 H new ATOM 0 HA SER A 29 -2.622 -14.498 -16.770 1.00 34.51 H new ATOM 0 HB2 SER A 29 -3.349 -14.017 -13.899 1.00 22.02 H new ATOM 0 HB3 SER A 29 -4.035 -15.149 -15.047 1.00 22.02 H new ATOM 0 HG SER A 29 -2.760 -16.208 -13.424 1.00 34.22 H new ATOM 436 N GLY A 30 -2.010 -11.677 -16.412 1.00 72.32 N ATOM 437 CA GLY A 30 -2.368 -10.276 -16.534 1.00 21.14 C ATOM 438 C GLY A 30 -2.886 -9.928 -17.915 1.00 13.32 C ATOM 439 O GLY A 30 -2.898 -8.761 -18.305 1.00 65.13 O ATOM 0 H GLY A 30 -1.072 -11.909 -16.737 1.00 72.32 H new ATOM 0 HA2 GLY A 30 -3.129 -10.033 -15.792 1.00 21.14 H new ATOM 0 HA3 GLY A 30 -1.496 -9.661 -16.311 1.00 21.14 H new ATOM 443 N GLY A 31 -3.316 -10.943 -18.658 1.00 22.32 N ATOM 444 CA GLY A 31 -3.830 -10.718 -19.996 1.00 50.01 C ATOM 445 C GLY A 31 -5.296 -10.333 -19.997 1.00 11.24 C ATOM 446 O GLY A 31 -5.757 -9.625 -20.891 1.00 54.13 O ATOM 0 H GLY A 31 -3.317 -11.918 -18.357 1.00 22.32 H new ATOM 0 HA2 GLY A 31 -3.250 -9.930 -20.477 1.00 50.01 H new ATOM 0 HA3 GLY A 31 -3.694 -11.621 -20.591 1.00 50.01 H new ATOM 450 N GLN A 32 -6.030 -10.801 -18.992 1.00 63.21 N ATOM 451 CA GLN A 32 -7.453 -10.503 -18.882 1.00 42.03 C ATOM 452 C GLN A 32 -7.694 -9.347 -17.918 1.00 2.44 C ATOM 453 O GLN A 32 -8.833 -8.939 -17.696 1.00 53.53 O ATOM 454 CB GLN A 32 -8.220 -11.741 -18.415 1.00 53.11 C ATOM 455 CG GLN A 32 -8.291 -12.843 -19.460 1.00 13.12 C ATOM 456 CD GLN A 32 -9.699 -13.370 -19.657 1.00 61.03 C ATOM 457 OE1 GLN A 32 -10.035 -14.463 -19.201 1.00 24.23 O ATOM 458 NE2 GLN A 32 -10.532 -12.593 -20.340 1.00 63.55 N ATOM 0 H GLN A 32 -5.663 -11.388 -18.243 1.00 63.21 H new ATOM 0 HA GLN A 32 -7.815 -10.211 -19.868 1.00 42.03 H new ATOM 0 HB2 GLN A 32 -7.746 -12.134 -17.516 1.00 53.11 H new ATOM 0 HB3 GLN A 32 -9.233 -11.448 -18.139 1.00 53.11 H new ATOM 0 HG2 GLN A 32 -7.913 -12.463 -20.409 1.00 13.12 H new ATOM 0 HG3 GLN A 32 -7.638 -13.664 -19.162 1.00 13.12 H new ATOM 0 HE21 GLN A 32 -10.211 -11.694 -20.700 1.00 63.55 H new ATOM 0 HE22 GLN A 32 -11.492 -12.895 -20.504 1.00 63.55 H new ATOM 467 N GLU A 33 -6.613 -8.824 -17.346 1.00 52.35 N ATOM 468 CA GLU A 33 -6.709 -7.715 -16.404 1.00 43.24 C ATOM 469 C GLU A 33 -7.320 -6.486 -17.071 1.00 14.12 C ATOM 470 O GLU A 33 -8.506 -6.203 -16.904 1.00 73.21 O ATOM 471 CB GLU A 33 -5.326 -7.371 -15.846 1.00 15.34 C ATOM 472 CG GLU A 33 -5.252 -7.428 -14.329 1.00 45.11 C ATOM 473 CD GLU A 33 -5.161 -8.847 -13.803 1.00 33.05 C ATOM 474 OE1 GLU A 33 -5.466 -9.784 -14.570 1.00 23.31 O ATOM 475 OE2 GLU A 33 -4.787 -9.021 -12.624 1.00 42.41 O ATOM 0 H GLU A 33 -5.662 -9.150 -17.519 1.00 52.35 H new ATOM 0 HA GLU A 33 -7.358 -8.023 -15.584 1.00 43.24 H new ATOM 0 HB2 GLU A 33 -4.593 -8.061 -16.264 1.00 15.34 H new ATOM 0 HB3 GLU A 33 -5.048 -6.371 -16.178 1.00 15.34 H new ATOM 0 HG2 GLU A 33 -4.384 -6.862 -13.990 1.00 45.11 H new ATOM 0 HG3 GLU A 33 -6.133 -6.944 -13.907 1.00 45.11 H new TER 482 GLU A 33