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+ -170:sc= -0.0487 (180deg=-0.196) 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 180:sc= 0 USER MOD Single : A 28 SER OG : rot 98:sc= 1.18 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.0036) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.827 1.371 -0.914 1.00 33.21 N ATOM 2 CA GLY A 1 2.740 0.259 -0.725 1.00 61.01 C ATOM 3 C GLY A 1 2.276 -0.999 -1.431 1.00 72.25 C ATOM 4 O GLY A 1 3.077 -1.888 -1.723 1.00 13.22 O ATOM 0 H1 GLY A 1 2.266 2.245 -0.560 1.00 33.21 H new ATOM 0 H2 GLY A 1 1.613 1.477 -1.926 1.00 33.21 H new ATOM 0 H3 GLY A 1 0.946 1.190 -0.391 1.00 33.21 H new ATOM 0 HA2 GLY A 1 3.727 0.536 -1.095 1.00 61.01 H new ATOM 0 HA3 GLY A 1 2.845 0.056 0.341 1.00 61.01 H new ATOM 8 N PHE A 2 0.978 -1.077 -1.707 1.00 0.15 N ATOM 9 CA PHE A 2 0.408 -2.237 -2.381 1.00 35.21 C ATOM 10 C PHE A 2 0.999 -2.400 -3.778 1.00 4.21 C ATOM 11 O PHE A 2 0.878 -3.458 -4.396 1.00 44.53 O ATOM 12 CB PHE A 2 -1.114 -2.104 -2.472 1.00 10.23 C ATOM 13 CG PHE A 2 -1.841 -2.737 -1.320 1.00 11.21 C ATOM 14 CD1 PHE A 2 -2.213 -4.071 -1.367 1.00 53.43 C ATOM 15 CD2 PHE A 2 -2.153 -1.998 -0.190 1.00 3.10 C ATOM 16 CE1 PHE A 2 -2.882 -4.656 -0.309 1.00 32.41 C ATOM 17 CE2 PHE A 2 -2.821 -2.578 0.871 1.00 20.35 C ATOM 18 CZ PHE A 2 -3.187 -3.909 0.811 1.00 12.35 C ATOM 0 H PHE A 2 0.301 -0.350 -1.474 1.00 0.15 H new ATOM 0 HA PHE A 2 0.655 -3.123 -1.796 1.00 35.21 H new ATOM 0 HB2 PHE A 2 -1.376 -1.047 -2.520 1.00 10.23 H new ATOM 0 HB3 PHE A 2 -1.456 -2.560 -3.401 1.00 10.23 H new ATOM 0 HD1 PHE A 2 -1.977 -4.660 -2.241 1.00 53.43 H new ATOM 0 HD2 PHE A 2 -1.871 -0.957 -0.138 1.00 3.10 H new ATOM 0 HE1 PHE A 2 -3.166 -5.697 -0.358 1.00 32.41 H new ATOM 0 HE2 PHE A 2 -3.057 -1.992 1.747 1.00 20.35 H new ATOM 0 HZ PHE A 2 -3.711 -4.364 1.639 1.00 12.35 H new ATOM 28 N PHE A 3 1.639 -1.344 -4.269 1.00 64.03 N ATOM 29 CA PHE A 3 2.249 -1.368 -5.594 1.00 2.02 C ATOM 30 C PHE A 3 3.771 -1.422 -5.491 1.00 73.52 C ATOM 31 O PHE A 3 4.460 -1.699 -6.472 1.00 41.13 O ATOM 32 CB PHE A 3 1.825 -0.136 -6.396 1.00 73.33 C ATOM 33 CG PHE A 3 0.347 -0.072 -6.660 1.00 24.34 C ATOM 34 CD1 PHE A 3 -0.328 -1.172 -7.162 1.00 74.45 C ATOM 35 CD2 PHE A 3 -0.365 1.088 -6.405 1.00 15.23 C ATOM 36 CE1 PHE A 3 -1.688 -1.117 -7.406 1.00 20.04 C ATOM 37 CE2 PHE A 3 -1.725 1.149 -6.645 1.00 51.33 C ATOM 38 CZ PHE A 3 -2.387 0.046 -7.148 1.00 21.25 C ATOM 0 H PHE A 3 1.749 -0.461 -3.770 1.00 64.03 H new ATOM 0 HA PHE A 3 1.905 -2.265 -6.109 1.00 2.02 H new ATOM 0 HB2 PHE A 3 2.129 0.761 -5.857 1.00 73.33 H new ATOM 0 HB3 PHE A 3 2.357 -0.131 -7.348 1.00 73.33 H new ATOM 0 HD1 PHE A 3 0.214 -2.084 -7.365 1.00 74.45 H new ATOM 0 HD2 PHE A 3 0.148 1.954 -6.014 1.00 15.23 H new ATOM 0 HE1 PHE A 3 -2.203 -1.982 -7.798 1.00 20.04 H new ATOM 0 HE2 PHE A 3 -2.270 2.059 -6.439 1.00 51.33 H new ATOM 0 HZ PHE A 3 -3.449 0.093 -7.339 1.00 21.25 H new ATOM 48 N ALA A 4 4.287 -1.156 -4.296 1.00 30.01 N ATOM 49 CA ALA A 4 5.726 -1.176 -4.064 1.00 12.13 C ATOM 50 C ALA A 4 6.096 -2.201 -2.997 1.00 73.22 C ATOM 51 O ALA A 4 7.164 -2.122 -2.389 1.00 62.35 O ATOM 52 CB ALA A 4 6.215 0.207 -3.661 1.00 15.54 C ATOM 0 H ALA A 4 3.730 -0.924 -3.473 1.00 30.01 H new ATOM 0 HA ALA A 4 6.215 -1.466 -4.994 1.00 12.13 H new ATOM 0 HB1 ALA A 4 7.291 0.177 -3.491 1.00 15.54 H new ATOM 0 HB2 ALA A 4 5.993 0.918 -4.457 1.00 15.54 H new ATOM 0 HB3 ALA A 4 5.712 0.519 -2.746 1.00 15.54 H new ATOM 58 N LEU A 5 5.206 -3.162 -2.774 1.00 23.24 N ATOM 59 CA LEU A 5 5.439 -4.204 -1.779 1.00 1.20 C ATOM 60 C LEU A 5 6.329 -5.306 -2.343 1.00 61.53 C ATOM 61 O LEU A 5 6.837 -6.148 -1.602 1.00 31.13 O ATOM 62 CB LEU A 5 4.109 -4.796 -1.311 1.00 14.01 C ATOM 63 CG LEU A 5 4.189 -5.800 -0.160 1.00 55.13 C ATOM 64 CD1 LEU A 5 4.461 -7.199 -0.690 1.00 43.15 C ATOM 65 CD2 LEU A 5 5.263 -5.386 0.835 1.00 14.10 C ATOM 0 H LEU A 5 4.317 -3.242 -3.268 1.00 23.24 H new ATOM 0 HA LEU A 5 5.948 -3.752 -0.928 1.00 1.20 H new ATOM 0 HB2 LEU A 5 3.456 -3.977 -1.008 1.00 14.01 H new ATOM 0 HB3 LEU A 5 3.633 -5.285 -2.161 1.00 14.01 H new ATOM 0 HG LEU A 5 3.229 -5.810 0.356 1.00 55.13 H new ATOM 0 HD11 LEU A 5 4.515 -7.900 0.143 1.00 43.15 H new ATOM 0 HD12 LEU A 5 3.656 -7.496 -1.363 1.00 43.15 H new ATOM 0 HD13 LEU A 5 5.407 -7.206 -1.231 1.00 43.15 H new ATOM 0 HD21 LEU A 5 5.306 -6.112 1.647 1.00 14.10 H new ATOM 0 HD22 LEU A 5 6.229 -5.347 0.332 1.00 14.10 H new ATOM 0 HD23 LEU A 5 5.024 -4.402 1.240 1.00 14.10 H new ATOM 77 N ILE A 6 6.515 -5.294 -3.659 1.00 22.21 N ATOM 78 CA ILE A 6 7.347 -6.291 -4.322 1.00 33.24 C ATOM 79 C ILE A 6 8.777 -6.254 -3.793 1.00 15.21 C ATOM 80 O ILE A 6 9.342 -7.270 -3.388 1.00 51.21 O ATOM 81 CB ILE A 6 7.370 -6.081 -5.847 1.00 52.11 C ATOM 82 CG1 ILE A 6 6.200 -6.817 -6.503 1.00 71.21 C ATOM 83 CG2 ILE A 6 8.694 -6.556 -6.427 1.00 53.32 C ATOM 84 CD1 ILE A 6 4.900 -6.687 -5.740 1.00 62.42 C ATOM 0 H ILE A 6 6.101 -4.605 -4.287 1.00 22.21 H new ATOM 0 HA ILE A 6 6.907 -7.264 -4.104 1.00 33.24 H new ATOM 0 HB ILE A 6 7.266 -5.016 -6.054 1.00 52.11 H new ATOM 0 HG12 ILE A 6 6.059 -6.432 -7.513 1.00 71.21 H new ATOM 0 HG13 ILE A 6 6.453 -7.873 -6.597 1.00 71.21 H new ATOM 0 HG21 ILE A 6 8.695 -6.401 -7.506 1.00 53.32 H new ATOM 0 HG22 ILE A 6 9.511 -5.991 -5.978 1.00 53.32 H new ATOM 0 HG23 ILE A 6 8.826 -7.617 -6.213 1.00 53.32 H new ATOM 0 HD11 ILE A 6 4.115 -7.233 -6.263 1.00 62.42 H new ATOM 0 HD12 ILE A 6 5.023 -7.099 -4.738 1.00 62.42 H new ATOM 0 HD13 ILE A 6 4.624 -5.635 -5.668 1.00 62.42 H new ATOM 96 N PRO A 7 9.377 -5.054 -3.794 1.00 35.22 N ATOM 97 CA PRO A 7 10.748 -4.854 -3.315 1.00 74.40 C ATOM 98 C PRO A 7 10.864 -5.021 -1.804 1.00 12.53 C ATOM 99 O PRO A 7 11.921 -5.384 -1.288 1.00 31.21 O ATOM 100 CB PRO A 7 11.058 -3.411 -3.720 1.00 31.22 C ATOM 101 CG PRO A 7 9.728 -2.745 -3.797 1.00 73.00 C ATOM 102 CD PRO A 7 8.762 -3.800 -4.262 1.00 25.32 C ATOM 0 HA PRO A 7 11.438 -5.586 -3.735 1.00 74.40 H new ATOM 0 HB2 PRO A 7 11.703 -2.924 -2.988 1.00 31.22 H new ATOM 0 HB3 PRO A 7 11.577 -3.371 -4.678 1.00 31.22 H new ATOM 0 HG2 PRO A 7 9.434 -2.348 -2.826 1.00 73.00 H new ATOM 0 HG3 PRO A 7 9.752 -1.905 -4.491 1.00 73.00 H new ATOM 0 HD2 PRO A 7 7.770 -3.654 -3.834 1.00 25.32 H new ATOM 0 HD3 PRO A 7 8.646 -3.789 -5.346 1.00 25.32 H new ATOM 110 N LYS A 8 9.770 -4.752 -1.098 1.00 25.31 N ATOM 111 CA LYS A 8 9.748 -4.873 0.355 1.00 62.40 C ATOM 112 C LYS A 8 9.471 -6.313 0.777 1.00 53.23 C ATOM 113 O LYS A 8 9.807 -6.719 1.890 1.00 52.05 O ATOM 114 CB LYS A 8 8.688 -3.943 0.949 1.00 72.33 C ATOM 115 CG LYS A 8 8.602 -2.596 0.253 1.00 71.25 C ATOM 116 CD LYS A 8 7.388 -1.807 0.713 1.00 10.23 C ATOM 117 CE LYS A 8 7.772 -0.726 1.713 1.00 61.54 C ATOM 118 NZ LYS A 8 6.671 0.255 1.919 1.00 43.12 N ATOM 0 H LYS A 8 8.887 -4.449 -1.509 1.00 25.31 H new ATOM 0 HA LYS A 8 10.729 -4.584 0.734 1.00 62.40 H new ATOM 0 HB2 LYS A 8 7.716 -4.433 0.895 1.00 72.33 H new ATOM 0 HB3 LYS A 8 8.907 -3.784 2.005 1.00 72.33 H new ATOM 0 HG2 LYS A 8 9.507 -2.023 0.454 1.00 71.25 H new ATOM 0 HG3 LYS A 8 8.553 -2.745 -0.826 1.00 71.25 H new ATOM 0 HD2 LYS A 8 6.901 -1.351 -0.149 1.00 10.23 H new ATOM 0 HD3 LYS A 8 6.664 -2.483 1.167 1.00 10.23 H new ATOM 0 HE2 LYS A 8 8.030 -1.188 2.666 1.00 61.54 H new ATOM 0 HE3 LYS A 8 8.662 -0.205 1.360 1.00 61.54 H new ATOM 0 HZ1 LYS A 8 6.972 0.975 2.607 1.00 43.12 H new ATOM 0 HZ2 LYS A 8 6.442 0.714 1.015 1.00 43.12 H new ATOM 0 HZ3 LYS A 8 5.830 -0.238 2.280 1.00 43.12 H new ATOM 132 N ILE A 9 8.857 -7.079 -0.119 1.00 24.11 N ATOM 133 CA ILE A 9 8.538 -8.474 0.160 1.00 12.54 C ATOM 134 C ILE A 9 9.798 -9.276 0.463 1.00 24.41 C ATOM 135 O ILE A 9 9.788 -10.171 1.309 1.00 4.13 O ATOM 136 CB ILE A 9 7.797 -9.129 -1.020 1.00 15.41 C ATOM 137 CG1 ILE A 9 6.669 -10.027 -0.507 1.00 51.31 C ATOM 138 CG2 ILE A 9 8.767 -9.926 -1.878 1.00 43.12 C ATOM 139 CD1 ILE A 9 7.160 -11.237 0.256 1.00 10.34 C ATOM 0 H ILE A 9 8.571 -6.757 -1.044 1.00 24.11 H new ATOM 0 HA ILE A 9 7.888 -8.480 1.035 1.00 12.54 H new ATOM 0 HB ILE A 9 7.359 -8.343 -1.636 1.00 15.41 H new ATOM 0 HG12 ILE A 9 6.014 -9.441 0.139 1.00 51.31 H new ATOM 0 HG13 ILE A 9 6.068 -10.360 -1.353 1.00 51.31 H new ATOM 0 HG21 ILE A 9 8.228 -10.383 -2.708 1.00 43.12 H new ATOM 0 HG22 ILE A 9 9.538 -9.262 -2.268 1.00 43.12 H new ATOM 0 HG23 ILE A 9 9.231 -10.706 -1.274 1.00 43.12 H new ATOM 0 HD11 ILE A 9 6.307 -11.828 0.590 1.00 10.34 H new ATOM 0 HD12 ILE A 9 7.791 -11.845 -0.393 1.00 10.34 H new ATOM 0 HD13 ILE A 9 7.737 -10.912 1.122 1.00 10.34 H new ATOM 151 N ILE A 10 10.882 -8.950 -0.232 1.00 44.33 N ATOM 152 CA ILE A 10 12.152 -9.639 -0.036 1.00 11.43 C ATOM 153 C ILE A 10 13.032 -8.894 0.962 1.00 24.22 C ATOM 154 O ILE A 10 13.951 -9.470 1.546 1.00 73.14 O ATOM 155 CB ILE A 10 12.918 -9.796 -1.362 1.00 45.32 C ATOM 156 CG1 ILE A 10 12.075 -10.574 -2.375 1.00 4.34 C ATOM 157 CG2 ILE A 10 14.249 -10.494 -1.125 1.00 44.33 C ATOM 158 CD1 ILE A 10 11.551 -11.888 -1.841 1.00 33.23 C ATOM 0 H ILE A 10 10.907 -8.213 -0.936 1.00 44.33 H new ATOM 0 HA ILE A 10 11.917 -10.628 0.357 1.00 11.43 H new ATOM 0 HB ILE A 10 13.117 -8.805 -1.769 1.00 45.32 H new ATOM 0 HG12 ILE A 10 11.233 -9.956 -2.686 1.00 4.34 H new ATOM 0 HG13 ILE A 10 12.675 -10.766 -3.264 1.00 4.34 H new ATOM 0 HG21 ILE A 10 14.779 -10.598 -2.072 1.00 44.33 H new ATOM 0 HG22 ILE A 10 14.852 -9.904 -0.435 1.00 44.33 H new ATOM 0 HG23 ILE A 10 14.071 -11.481 -0.699 1.00 44.33 H new ATOM 0 HD11 ILE A 10 10.963 -12.385 -2.612 1.00 33.23 H new ATOM 0 HD12 ILE A 10 12.388 -12.525 -1.556 1.00 33.23 H new ATOM 0 HD13 ILE A 10 10.924 -11.702 -0.969 1.00 33.23 H new ATOM 170 N SER A 11 12.745 -7.611 1.155 1.00 53.11 N ATOM 171 CA SER A 11 13.512 -6.786 2.081 1.00 35.34 C ATOM 172 C SER A 11 13.626 -7.463 3.444 1.00 70.00 C ATOM 173 O SER A 11 14.668 -7.398 4.096 1.00 12.43 O ATOM 174 CB SER A 11 12.858 -5.412 2.235 1.00 14.22 C ATOM 175 OG SER A 11 13.679 -4.538 2.990 1.00 34.15 O ATOM 0 H SER A 11 11.986 -7.120 0.682 1.00 53.11 H new ATOM 0 HA SER A 11 14.514 -6.659 1.672 1.00 35.34 H new ATOM 0 HB2 SER A 11 12.672 -4.982 1.251 1.00 14.22 H new ATOM 0 HB3 SER A 11 11.890 -5.519 2.724 1.00 14.22 H new ATOM 0 HG SER A 11 13.239 -3.666 3.073 1.00 34.15 H new ATOM 181 N SER A 12 12.547 -8.113 3.867 1.00 14.04 N ATOM 182 CA SER A 12 12.523 -8.799 5.154 1.00 61.11 C ATOM 183 C SER A 12 13.018 -10.235 5.013 1.00 62.32 C ATOM 184 O SER A 12 14.108 -10.590 5.462 1.00 62.21 O ATOM 185 CB SER A 12 11.108 -8.790 5.735 1.00 72.23 C ATOM 186 OG SER A 12 10.973 -7.795 6.735 1.00 61.42 O ATOM 0 H SER A 12 11.678 -8.179 3.338 1.00 14.04 H new ATOM 0 HA SER A 12 13.190 -8.268 5.833 1.00 61.11 H new ATOM 0 HB2 SER A 12 10.386 -8.610 4.939 1.00 72.23 H new ATOM 0 HB3 SER A 12 10.879 -9.768 6.158 1.00 72.23 H new ATOM 0 HG SER A 12 10.059 -7.809 7.089 1.00 61.42 H new ATOM 192 N PRO A 13 12.198 -11.083 4.373 1.00 3.34 N ATOM 193 CA PRO A 13 12.531 -12.494 4.157 1.00 14.11 C ATOM 194 C PRO A 13 13.662 -12.675 3.151 1.00 22.43 C ATOM 195 O PRO A 13 14.275 -11.703 2.708 1.00 11.13 O ATOM 196 CB PRO A 13 11.229 -13.085 3.610 1.00 51.01 C ATOM 197 CG PRO A 13 10.522 -11.932 2.986 1.00 10.41 C ATOM 198 CD PRO A 13 10.884 -10.728 3.812 1.00 70.21 C ATOM 0 HA PRO A 13 12.883 -12.974 5.070 1.00 14.11 H new ATOM 0 HB2 PRO A 13 11.427 -13.870 2.880 1.00 51.01 H new ATOM 0 HB3 PRO A 13 10.632 -13.532 4.405 1.00 51.01 H new ATOM 0 HG2 PRO A 13 10.830 -11.800 1.949 1.00 10.41 H new ATOM 0 HG3 PRO A 13 9.444 -12.092 2.981 1.00 10.41 H new ATOM 0 HD2 PRO A 13 10.937 -9.825 3.204 1.00 70.21 H new ATOM 0 HD3 PRO A 13 10.149 -10.542 4.595 1.00 70.21 H new ATOM 206 N LEU A 14 13.935 -13.925 2.794 1.00 70.50 N ATOM 207 CA LEU A 14 14.994 -14.235 1.839 1.00 54.40 C ATOM 208 C LEU A 14 14.507 -15.230 0.790 1.00 3.23 C ATOM 209 O LEU A 14 15.269 -16.077 0.323 1.00 51.33 O ATOM 210 CB LEU A 14 16.215 -14.799 2.567 1.00 70.04 C ATOM 211 CG LEU A 14 15.962 -16.013 3.461 1.00 13.24 C ATOM 212 CD1 LEU A 14 15.812 -17.272 2.622 1.00 22.55 C ATOM 213 CD2 LEU A 14 17.087 -16.174 4.473 1.00 40.11 C ATOM 0 H LEU A 14 13.438 -14.741 3.151 1.00 70.50 H new ATOM 0 HA LEU A 14 15.276 -13.311 1.333 1.00 54.40 H new ATOM 0 HB2 LEU A 14 16.963 -15.071 1.823 1.00 70.04 H new ATOM 0 HB3 LEU A 14 16.647 -14.006 3.178 1.00 70.04 H new ATOM 0 HG LEU A 14 15.032 -15.852 4.005 1.00 13.24 H new ATOM 0 HD11 LEU A 14 15.633 -18.126 3.276 1.00 22.55 H new ATOM 0 HD12 LEU A 14 14.971 -17.156 1.938 1.00 22.55 H new ATOM 0 HD13 LEU A 14 16.725 -17.439 2.050 1.00 22.55 H new ATOM 0 HD21 LEU A 14 16.890 -17.043 5.101 1.00 40.11 H new ATOM 0 HD22 LEU A 14 18.032 -16.313 3.948 1.00 40.11 H new ATOM 0 HD23 LEU A 14 17.146 -15.282 5.097 1.00 40.11 H new ATOM 225 N PHE A 15 13.235 -15.120 0.423 1.00 32.43 N ATOM 226 CA PHE A 15 12.647 -16.010 -0.571 1.00 52.25 C ATOM 227 C PHE A 15 12.829 -15.448 -1.978 1.00 73.15 C ATOM 228 O PHE A 15 12.236 -15.942 -2.938 1.00 41.43 O ATOM 229 CB PHE A 15 11.159 -16.220 -0.283 1.00 20.25 C ATOM 230 CG PHE A 15 10.258 -15.689 -1.360 1.00 40.15 C ATOM 231 CD1 PHE A 15 9.858 -14.362 -1.356 1.00 34.54 C ATOM 232 CD2 PHE A 15 9.812 -16.516 -2.379 1.00 10.31 C ATOM 233 CE1 PHE A 15 9.028 -13.871 -2.346 1.00 30.42 C ATOM 234 CE2 PHE A 15 8.982 -16.030 -3.372 1.00 65.12 C ATOM 235 CZ PHE A 15 8.591 -14.706 -3.356 1.00 51.20 C ATOM 0 H PHE A 15 12.592 -14.424 0.799 1.00 32.43 H new ATOM 0 HA PHE A 15 13.160 -16.970 -0.512 1.00 52.25 H new ATOM 0 HB2 PHE A 15 10.969 -17.286 -0.155 1.00 20.25 H new ATOM 0 HB3 PHE A 15 10.908 -15.736 0.661 1.00 20.25 H new ATOM 0 HD1 PHE A 15 10.199 -13.704 -0.570 1.00 34.54 H new ATOM 0 HD2 PHE A 15 10.116 -17.552 -2.397 1.00 10.31 H new ATOM 0 HE1 PHE A 15 8.721 -12.836 -2.330 1.00 30.42 H new ATOM 0 HE2 PHE A 15 8.640 -16.685 -4.159 1.00 65.12 H new ATOM 0 HZ PHE A 15 7.944 -14.324 -4.132 1.00 51.20 H new ATOM 245 N LYS A 16 13.652 -14.412 -2.093 1.00 43.33 N ATOM 246 CA LYS A 16 13.915 -13.781 -3.382 1.00 35.34 C ATOM 247 C LYS A 16 14.158 -14.831 -4.461 1.00 41.24 C ATOM 248 O LYS A 16 13.862 -14.609 -5.636 1.00 72.20 O ATOM 249 CB LYS A 16 15.124 -12.849 -3.280 1.00 12.14 C ATOM 250 CG LYS A 16 16.028 -13.153 -2.098 1.00 23.01 C ATOM 251 CD LYS A 16 16.583 -14.566 -2.170 1.00 5.43 C ATOM 252 CE LYS A 16 17.942 -14.665 -1.493 1.00 62.54 C ATOM 253 NZ LYS A 16 18.963 -15.280 -2.387 1.00 33.11 N ATOM 0 H LYS A 16 14.149 -13.990 -1.309 1.00 43.33 H new ATOM 0 HA LYS A 16 13.037 -13.197 -3.659 1.00 35.34 H new ATOM 0 HB2 LYS A 16 15.706 -12.920 -4.199 1.00 12.14 H new ATOM 0 HB3 LYS A 16 14.773 -11.820 -3.203 1.00 12.14 H new ATOM 0 HG2 LYS A 16 16.851 -12.439 -2.075 1.00 23.01 H new ATOM 0 HG3 LYS A 16 15.470 -13.027 -1.170 1.00 23.01 H new ATOM 0 HD2 LYS A 16 15.887 -15.256 -1.694 1.00 5.43 H new ATOM 0 HD3 LYS A 16 16.671 -14.871 -3.213 1.00 5.43 H new ATOM 0 HE2 LYS A 16 18.272 -13.670 -1.194 1.00 62.54 H new ATOM 0 HE3 LYS A 16 17.852 -15.258 -0.583 1.00 62.54 H new ATOM 0 HZ1 LYS A 16 19.875 -15.330 -1.890 1.00 33.11 H new ATOM 0 HZ2 LYS A 16 18.660 -16.239 -2.652 1.00 33.11 H new ATOM 0 HZ3 LYS A 16 19.068 -14.701 -3.245 1.00 33.11 H new ATOM 267 N THR A 17 14.699 -15.976 -4.056 1.00 51.23 N ATOM 268 CA THR A 17 14.982 -17.060 -4.989 1.00 12.52 C ATOM 269 C THR A 17 13.714 -17.516 -5.703 1.00 4.45 C ATOM 270 O THR A 17 13.717 -17.734 -6.915 1.00 14.12 O ATOM 271 CB THR A 17 15.616 -18.266 -4.272 1.00 21.31 C ATOM 272 OG1 THR A 17 16.220 -19.143 -5.229 1.00 71.15 O ATOM 273 CG2 THR A 17 14.573 -19.027 -3.467 1.00 23.10 C ATOM 0 H THR A 17 14.950 -16.177 -3.088 1.00 51.23 H new ATOM 0 HA THR A 17 15.688 -16.670 -5.722 1.00 12.52 H new ATOM 0 HB THR A 17 16.379 -17.894 -3.588 1.00 21.31 H new ATOM 0 HG1 THR A 17 16.622 -19.907 -4.765 1.00 71.15 H new ATOM 0 HG21 THR A 17 15.045 -19.875 -2.970 1.00 23.10 H new ATOM 0 HG22 THR A 17 14.136 -18.365 -2.720 1.00 23.10 H new ATOM 0 HG23 THR A 17 13.790 -19.388 -4.134 1.00 23.10 H new ATOM 281 N LEU A 18 12.633 -17.657 -4.945 1.00 33.34 N ATOM 282 CA LEU A 18 11.356 -18.087 -5.505 1.00 64.14 C ATOM 283 C LEU A 18 10.544 -16.891 -5.990 1.00 11.51 C ATOM 284 O LEU A 18 9.561 -17.047 -6.716 1.00 1.32 O ATOM 285 CB LEU A 18 10.558 -18.872 -4.464 1.00 34.33 C ATOM 286 CG LEU A 18 10.257 -20.332 -4.808 1.00 45.41 C ATOM 287 CD1 LEU A 18 9.891 -21.111 -3.555 1.00 34.20 C ATOM 288 CD2 LEU A 18 9.141 -20.418 -5.838 1.00 54.41 C ATOM 0 H LEU A 18 12.615 -17.480 -3.941 1.00 33.34 H new ATOM 0 HA LEU A 18 11.561 -18.733 -6.358 1.00 64.14 H new ATOM 0 HB2 LEU A 18 11.105 -18.847 -3.522 1.00 34.33 H new ATOM 0 HB3 LEU A 18 9.612 -18.357 -4.297 1.00 34.33 H new ATOM 0 HG LEU A 18 11.155 -20.777 -5.237 1.00 45.41 H new ATOM 0 HD11 LEU A 18 9.680 -22.147 -3.819 1.00 34.20 H new ATOM 0 HD12 LEU A 18 10.722 -21.078 -2.850 1.00 34.20 H new ATOM 0 HD13 LEU A 18 9.008 -20.667 -3.095 1.00 34.20 H new ATOM 0 HD21 LEU A 18 8.940 -21.464 -6.071 1.00 54.41 H new ATOM 0 HD22 LEU A 18 8.239 -19.956 -5.437 1.00 54.41 H new ATOM 0 HD23 LEU A 18 9.443 -19.896 -6.746 1.00 54.41 H new ATOM 300 N LEU A 19 10.961 -15.696 -5.586 1.00 24.04 N ATOM 301 CA LEU A 19 10.274 -14.471 -5.980 1.00 71.32 C ATOM 302 C LEU A 19 10.163 -14.374 -7.498 1.00 60.14 C ATOM 303 O LEU A 19 9.127 -13.976 -8.031 1.00 30.31 O ATOM 304 CB LEU A 19 11.013 -13.249 -5.432 1.00 74.11 C ATOM 305 CG LEU A 19 10.313 -11.902 -5.618 1.00 72.54 C ATOM 306 CD1 LEU A 19 9.171 -11.753 -4.626 1.00 13.55 C ATOM 307 CD2 LEU A 19 11.306 -10.760 -5.468 1.00 3.31 C ATOM 0 H LEU A 19 11.772 -15.549 -4.985 1.00 24.04 H new ATOM 0 HA LEU A 19 9.268 -14.497 -5.561 1.00 71.32 H new ATOM 0 HB2 LEU A 19 11.186 -13.402 -4.367 1.00 74.11 H new ATOM 0 HB3 LEU A 19 11.991 -13.196 -5.910 1.00 74.11 H new ATOM 0 HG LEU A 19 9.898 -11.865 -6.625 1.00 72.54 H new ATOM 0 HD11 LEU A 19 8.685 -10.789 -4.773 1.00 13.55 H new ATOM 0 HD12 LEU A 19 8.447 -12.552 -4.782 1.00 13.55 H new ATOM 0 HD13 LEU A 19 9.562 -11.811 -3.610 1.00 13.55 H new ATOM 0 HD21 LEU A 19 10.790 -9.809 -5.603 1.00 3.31 H new ATOM 0 HD22 LEU A 19 11.751 -10.793 -4.473 1.00 3.31 H new ATOM 0 HD23 LEU A 19 12.090 -10.858 -6.219 1.00 3.31 H new ATOM 319 N SER A 20 11.237 -14.742 -8.190 1.00 31.22 N ATOM 320 CA SER A 20 11.261 -14.695 -9.647 1.00 70.00 C ATOM 321 C SER A 20 10.286 -15.708 -10.240 1.00 12.25 C ATOM 322 O SER A 20 9.842 -15.565 -11.378 1.00 72.53 O ATOM 323 CB SER A 20 12.675 -14.968 -10.164 1.00 33.50 C ATOM 324 OG SER A 20 13.438 -13.776 -10.216 1.00 42.22 O ATOM 0 H SER A 20 12.102 -15.076 -7.765 1.00 31.22 H new ATOM 0 HA SER A 20 10.954 -13.697 -9.959 1.00 70.00 H new ATOM 0 HB2 SER A 20 13.169 -15.692 -9.516 1.00 33.50 H new ATOM 0 HB3 SER A 20 12.623 -15.414 -11.157 1.00 33.50 H new ATOM 0 HG SER A 20 14.338 -13.978 -10.548 1.00 42.22 H new ATOM 330 N ALA A 21 9.957 -16.731 -9.457 1.00 44.14 N ATOM 331 CA ALA A 21 9.034 -17.767 -9.903 1.00 12.05 C ATOM 332 C ALA A 21 7.589 -17.380 -9.603 1.00 64.32 C ATOM 333 O ALA A 21 6.701 -17.564 -10.436 1.00 24.52 O ATOM 334 CB ALA A 21 9.374 -19.096 -9.244 1.00 11.32 C ATOM 0 H ALA A 21 10.316 -16.864 -8.512 1.00 44.14 H new ATOM 0 HA ALA A 21 9.138 -17.872 -10.983 1.00 12.05 H new ATOM 0 HB1 ALA A 21 8.677 -19.861 -9.586 1.00 11.32 H new ATOM 0 HB2 ALA A 21 10.390 -19.386 -9.512 1.00 11.32 H new ATOM 0 HB3 ALA A 21 9.299 -18.995 -8.161 1.00 11.32 H new ATOM 340 N VAL A 22 7.361 -16.844 -8.409 1.00 14.14 N ATOM 341 CA VAL A 22 6.024 -16.431 -7.999 1.00 55.14 C ATOM 342 C VAL A 22 5.659 -15.078 -8.599 1.00 53.43 C ATOM 343 O VAL A 22 4.485 -14.779 -8.815 1.00 41.52 O ATOM 344 CB VAL A 22 5.906 -16.349 -6.466 1.00 2.31 C ATOM 345 CG1 VAL A 22 4.516 -15.883 -6.061 1.00 32.53 C ATOM 346 CG2 VAL A 22 6.233 -17.694 -5.834 1.00 55.52 C ATOM 0 H VAL A 22 8.085 -16.685 -7.708 1.00 14.14 H new ATOM 0 HA VAL A 22 5.332 -17.188 -8.368 1.00 55.14 H new ATOM 0 HB VAL A 22 6.628 -15.618 -6.102 1.00 2.31 H new ATOM 0 HG11 VAL A 22 4.452 -15.831 -4.974 1.00 32.53 H new ATOM 0 HG12 VAL A 22 4.326 -14.896 -6.483 1.00 32.53 H new ATOM 0 HG13 VAL A 22 3.773 -16.587 -6.435 1.00 32.53 H new ATOM 0 HG21 VAL A 22 6.145 -17.618 -4.750 1.00 55.52 H new ATOM 0 HG22 VAL A 22 5.538 -18.448 -6.203 1.00 55.52 H new ATOM 0 HG23 VAL A 22 7.251 -17.981 -6.096 1.00 55.52 H new ATOM 356 N GLY A 23 6.674 -14.262 -8.867 1.00 41.04 N ATOM 357 CA GLY A 23 6.440 -12.949 -9.441 1.00 32.54 C ATOM 358 C GLY A 23 6.042 -13.018 -10.902 1.00 4.52 C ATOM 359 O GLY A 23 5.363 -12.125 -11.410 1.00 21.35 O ATOM 0 H GLY A 23 7.654 -14.487 -8.697 1.00 41.04 H new ATOM 0 HA2 GLY A 23 5.656 -12.444 -8.877 1.00 32.54 H new ATOM 0 HA3 GLY A 23 7.343 -12.346 -9.341 1.00 32.54 H new ATOM 363 N SER A 24 6.468 -14.078 -11.580 1.00 60.25 N ATOM 364 CA SER A 24 6.157 -14.256 -12.994 1.00 20.51 C ATOM 365 C SER A 24 4.750 -14.819 -13.174 1.00 2.21 C ATOM 366 O SER A 24 4.074 -14.526 -14.160 1.00 25.11 O ATOM 367 CB SER A 24 7.179 -15.188 -13.649 1.00 75.01 C ATOM 368 OG SER A 24 7.393 -14.837 -15.005 1.00 75.23 O ATOM 0 H SER A 24 7.029 -14.827 -11.174 1.00 60.25 H new ATOM 0 HA SER A 24 6.204 -13.280 -13.477 1.00 20.51 H new ATOM 0 HB2 SER A 24 8.122 -15.139 -13.104 1.00 75.01 H new ATOM 0 HB3 SER A 24 6.828 -16.218 -13.588 1.00 75.01 H new ATOM 0 HG SER A 24 8.051 -15.446 -15.401 1.00 75.23 H new ATOM 374 N ALA A 25 4.316 -15.628 -12.213 1.00 70.14 N ATOM 375 CA ALA A 25 2.990 -16.230 -12.264 1.00 34.53 C ATOM 376 C ALA A 25 1.932 -15.275 -11.721 1.00 71.22 C ATOM 377 O ALA A 25 0.772 -15.317 -12.134 1.00 63.14 O ATOM 378 CB ALA A 25 2.973 -17.537 -11.484 1.00 3.11 C ATOM 0 H ALA A 25 4.863 -15.881 -11.390 1.00 70.14 H new ATOM 0 HA ALA A 25 2.753 -16.439 -13.307 1.00 34.53 H new ATOM 0 HB1 ALA A 25 1.976 -17.976 -11.531 1.00 3.11 H new ATOM 0 HB2 ALA A 25 3.695 -18.229 -11.918 1.00 3.11 H new ATOM 0 HB3 ALA A 25 3.236 -17.344 -10.444 1.00 3.11 H new ATOM 384 N LEU A 26 2.338 -14.416 -10.794 1.00 1.54 N ATOM 385 CA LEU A 26 1.425 -13.449 -10.193 1.00 74.34 C ATOM 386 C LEU A 26 1.204 -12.259 -11.122 1.00 33.42 C ATOM 387 O LEU A 26 0.199 -11.556 -11.018 1.00 35.41 O ATOM 388 CB LEU A 26 1.972 -12.967 -8.849 1.00 21.00 C ATOM 389 CG LEU A 26 1.074 -12.011 -8.062 1.00 62.44 C ATOM 390 CD1 LEU A 26 1.255 -10.583 -8.554 1.00 34.53 C ATOM 391 CD2 LEU A 26 -0.383 -12.436 -8.174 1.00 0.43 C ATOM 0 H LEU A 26 3.294 -14.369 -10.441 1.00 1.54 H new ATOM 0 HA LEU A 26 0.467 -13.943 -10.031 1.00 74.34 H new ATOM 0 HB2 LEU A 26 2.173 -13.839 -8.227 1.00 21.00 H new ATOM 0 HB3 LEU A 26 2.928 -12.474 -9.024 1.00 21.00 H new ATOM 0 HG LEU A 26 1.364 -12.051 -7.012 1.00 62.44 H new ATOM 0 HD11 LEU A 26 0.608 -9.917 -7.983 1.00 34.53 H new ATOM 0 HD12 LEU A 26 2.294 -10.282 -8.422 1.00 34.53 H new ATOM 0 HD13 LEU A 26 0.992 -10.526 -9.610 1.00 34.53 H new ATOM 0 HD21 LEU A 26 -1.008 -11.745 -7.608 1.00 0.43 H new ATOM 0 HD22 LEU A 26 -0.686 -12.425 -9.221 1.00 0.43 H new ATOM 0 HD23 LEU A 26 -0.500 -13.443 -7.773 1.00 0.43 H new ATOM 403 N SER A 27 2.149 -12.041 -12.031 1.00 12.14 N ATOM 404 CA SER A 27 2.058 -10.935 -12.977 1.00 24.12 C ATOM 405 C SER A 27 1.698 -11.441 -14.370 1.00 41.25 C ATOM 406 O SER A 27 1.531 -10.656 -15.304 1.00 14.34 O ATOM 407 CB SER A 27 3.382 -10.169 -13.026 1.00 54.13 C ATOM 408 OG SER A 27 3.619 -9.482 -11.809 1.00 62.55 O ATOM 0 H SER A 27 2.986 -12.615 -12.132 1.00 12.14 H new ATOM 0 HA SER A 27 1.270 -10.263 -12.639 1.00 24.12 H new ATOM 0 HB2 SER A 27 4.200 -10.862 -13.221 1.00 54.13 H new ATOM 0 HB3 SER A 27 3.364 -9.457 -13.851 1.00 54.13 H new ATOM 0 HG SER A 27 4.472 -9.002 -11.865 1.00 62.55 H new ATOM 414 N SER A 28 1.581 -12.758 -14.503 1.00 74.10 N ATOM 415 CA SER A 28 1.244 -13.371 -15.783 1.00 1.41 C ATOM 416 C SER A 28 -0.259 -13.304 -16.038 1.00 65.45 C ATOM 417 O SER A 28 -0.742 -13.747 -17.080 1.00 52.44 O ATOM 418 CB SER A 28 1.715 -14.826 -15.815 1.00 52.03 C ATOM 419 OG SER A 28 2.965 -14.943 -16.471 1.00 65.01 O ATOM 0 H SER A 28 1.715 -13.422 -13.740 1.00 74.10 H new ATOM 0 HA SER A 28 1.753 -12.815 -16.570 1.00 1.41 H new ATOM 0 HB2 SER A 28 1.798 -15.207 -14.797 1.00 52.03 H new ATOM 0 HB3 SER A 28 0.974 -15.440 -16.326 1.00 52.03 H new ATOM 0 HG SER A 28 3.683 -14.968 -15.805 1.00 65.01 H new ATOM 425 N SER A 29 -0.992 -12.749 -15.079 1.00 44.51 N ATOM 426 CA SER A 29 -2.440 -12.627 -15.197 1.00 60.11 C ATOM 427 C SER A 29 -2.858 -11.162 -15.267 1.00 53.42 C ATOM 428 O SER A 29 -3.975 -10.805 -14.894 1.00 40.42 O ATOM 429 CB SER A 29 -3.128 -13.310 -14.014 1.00 13.34 C ATOM 430 OG SER A 29 -3.118 -14.719 -14.161 1.00 74.04 O ATOM 0 H SER A 29 -0.607 -12.376 -14.211 1.00 44.51 H new ATOM 0 HA SER A 29 -2.747 -13.118 -16.120 1.00 60.11 H new ATOM 0 HB2 SER A 29 -2.624 -13.035 -13.088 1.00 13.34 H new ATOM 0 HB3 SER A 29 -4.156 -12.957 -13.934 1.00 13.34 H new ATOM 0 HG SER A 29 -3.562 -15.131 -13.391 1.00 74.04 H new ATOM 436 N GLY A 30 -1.952 -10.316 -15.749 1.00 20.13 N ATOM 437 CA GLY A 30 -2.244 -8.899 -15.859 1.00 54.03 C ATOM 438 C GLY A 30 -3.105 -8.577 -17.065 1.00 34.04 C ATOM 439 O GLY A 30 -4.020 -7.758 -16.982 1.00 60.41 O ATOM 0 H GLY A 30 -1.021 -10.587 -16.065 1.00 20.13 H new ATOM 0 HA2 GLY A 30 -2.751 -8.564 -14.954 1.00 54.03 H new ATOM 0 HA3 GLY A 30 -1.309 -8.342 -15.925 1.00 54.03 H new ATOM 443 N GLY A 31 -2.811 -9.222 -18.190 1.00 33.04 N ATOM 444 CA GLY A 31 -3.573 -8.985 -19.402 1.00 14.14 C ATOM 445 C GLY A 31 -4.566 -10.094 -19.689 1.00 21.03 C ATOM 446 O GLY A 31 -4.961 -10.300 -20.836 1.00 3.30 O ATOM 0 H GLY A 31 -2.059 -9.904 -18.283 1.00 33.04 H new ATOM 0 HA2 GLY A 31 -4.106 -8.038 -19.313 1.00 14.14 H new ATOM 0 HA3 GLY A 31 -2.888 -8.887 -20.245 1.00 14.14 H new ATOM 450 N GLN A 32 -4.968 -10.811 -18.644 1.00 54.23 N ATOM 451 CA GLN A 32 -5.919 -11.907 -18.791 1.00 51.42 C ATOM 452 C GLN A 32 -7.239 -11.579 -18.101 1.00 2.51 C ATOM 453 O GLN A 32 -8.175 -12.377 -18.120 1.00 23.21 O ATOM 454 CB GLN A 32 -5.335 -13.197 -18.214 1.00 71.32 C ATOM 455 CG GLN A 32 -4.185 -13.764 -19.032 1.00 13.43 C ATOM 456 CD GLN A 32 -4.317 -15.255 -19.269 1.00 52.04 C ATOM 457 OE1 GLN A 32 -3.429 -16.032 -18.918 1.00 33.34 O ATOM 458 NE2 GLN A 32 -5.429 -15.663 -19.869 1.00 74.02 N ATOM 0 H GLN A 32 -4.650 -10.653 -17.688 1.00 54.23 H new ATOM 0 HA GLN A 32 -6.112 -12.047 -19.855 1.00 51.42 H new ATOM 0 HB2 GLN A 32 -4.988 -13.006 -17.198 1.00 71.32 H new ATOM 0 HB3 GLN A 32 -6.125 -13.945 -18.146 1.00 71.32 H new ATOM 0 HG2 GLN A 32 -4.139 -13.250 -19.992 1.00 13.43 H new ATOM 0 HG3 GLN A 32 -3.245 -13.564 -18.518 1.00 13.43 H new ATOM 0 HE21 GLN A 32 -6.139 -14.984 -20.143 1.00 74.02 H new ATOM 0 HE22 GLN A 32 -5.573 -16.655 -20.056 1.00 74.02 H new ATOM 467 N GLU A 33 -7.305 -10.399 -17.492 1.00 13.30 N ATOM 468 CA GLU A 33 -8.511 -9.967 -16.795 1.00 2.45 C ATOM 469 C GLU A 33 -9.443 -9.210 -17.737 1.00 22.13 C ATOM 470 O GLU A 33 -9.756 -9.684 -18.828 1.00 34.31 O ATOM 471 CB GLU A 33 -8.147 -9.082 -15.601 1.00 5.34 C ATOM 472 CG GLU A 33 -9.227 -9.024 -14.534 1.00 11.31 C ATOM 473 CD GLU A 33 -8.729 -9.471 -13.174 1.00 25.14 C ATOM 474 OE1 GLU A 33 -7.603 -9.085 -12.797 1.00 45.50 O ATOM 475 OE2 GLU A 33 -9.465 -10.208 -12.485 1.00 75.24 O ATOM 0 H GLU A 33 -6.539 -9.726 -17.467 1.00 13.30 H new ATOM 0 HA GLU A 33 -9.030 -10.856 -16.435 1.00 2.45 H new ATOM 0 HB2 GLU A 33 -7.225 -9.452 -15.153 1.00 5.34 H new ATOM 0 HB3 GLU A 33 -7.945 -8.072 -15.957 1.00 5.34 H new ATOM 0 HG2 GLU A 33 -9.606 -8.004 -14.461 1.00 11.31 H new ATOM 0 HG3 GLU A 33 -10.064 -9.654 -14.835 1.00 11.31 H new TER 482 GLU A 33