USER MOD reduce.3.24.130724 H: found=0, std=0, add=249, rem=0, adj=8 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+ 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 98:sc= 0.126 USER MOD Single : A 28 SER OG : rot -34:sc= 0.455 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.13 K(o=-0.13,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.316 0.022 0.749 1.00 31.42 N ATOM 2 CA GLY A 1 2.097 0.081 -0.472 1.00 41.14 C ATOM 3 C GLY A 1 1.806 -1.079 -1.404 1.00 54.50 C ATOM 4 O GLY A 1 2.676 -1.911 -1.663 1.00 14.55 O ATOM 0 H1 GLY A 1 1.552 0.836 1.351 1.00 31.42 H new ATOM 0 H2 GLY A 1 0.303 0.046 0.515 1.00 31.42 H new ATOM 0 H3 GLY A 1 1.533 -0.859 1.257 1.00 31.42 H new ATOM 0 HA2 GLY A 1 1.889 1.018 -0.988 1.00 41.14 H new ATOM 0 HA3 GLY A 1 3.158 0.084 -0.221 1.00 41.14 H new ATOM 8 N PHE A 2 0.578 -1.136 -1.909 1.00 14.31 N ATOM 9 CA PHE A 2 0.173 -2.204 -2.815 1.00 54.12 C ATOM 10 C PHE A 2 0.962 -2.139 -4.119 1.00 62.33 C ATOM 11 O PHE A 2 0.961 -3.086 -4.906 1.00 51.05 O ATOM 12 CB PHE A 2 -1.326 -2.112 -3.108 1.00 53.13 C ATOM 13 CG PHE A 2 -2.172 -1.981 -1.874 1.00 4.53 C ATOM 14 CD1 PHE A 2 -2.190 -2.986 -0.921 1.00 20.05 C ATOM 15 CD2 PHE A 2 -2.947 -0.851 -1.666 1.00 73.51 C ATOM 16 CE1 PHE A 2 -2.968 -2.868 0.216 1.00 44.11 C ATOM 17 CE2 PHE A 2 -3.727 -0.728 -0.531 1.00 43.53 C ATOM 18 CZ PHE A 2 -3.736 -1.737 0.411 1.00 1.24 C ATOM 0 H PHE A 2 -0.154 -0.455 -1.706 1.00 14.31 H new ATOM 0 HA PHE A 2 0.384 -3.157 -2.330 1.00 54.12 H new ATOM 0 HB2 PHE A 2 -1.509 -1.255 -3.757 1.00 53.13 H new ATOM 0 HB3 PHE A 2 -1.636 -3.001 -3.658 1.00 53.13 H new ATOM 0 HD1 PHE A 2 -1.590 -3.872 -1.068 1.00 20.05 H new ATOM 0 HD2 PHE A 2 -2.942 -0.058 -2.399 1.00 73.51 H new ATOM 0 HE1 PHE A 2 -2.975 -3.660 0.951 1.00 44.11 H new ATOM 0 HE2 PHE A 2 -4.329 0.156 -0.382 1.00 43.53 H new ATOM 0 HZ PHE A 2 -4.343 -1.642 1.299 1.00 1.24 H new ATOM 28 N PHE A 3 1.636 -1.015 -4.341 1.00 74.42 N ATOM 29 CA PHE A 3 2.429 -0.825 -5.550 1.00 74.21 C ATOM 30 C PHE A 3 3.920 -0.915 -5.242 1.00 4.23 C ATOM 31 O PHE A 3 4.745 -1.048 -6.145 1.00 51.13 O ATOM 32 CB PHE A 3 2.109 0.528 -6.188 1.00 14.21 C ATOM 33 CG PHE A 3 0.680 0.658 -6.635 1.00 24.35 C ATOM 34 CD1 PHE A 3 0.189 -0.128 -7.664 1.00 72.15 C ATOM 35 CD2 PHE A 3 -0.171 1.565 -6.024 1.00 62.31 C ATOM 36 CE1 PHE A 3 -1.125 -0.010 -8.078 1.00 23.32 C ATOM 37 CE2 PHE A 3 -1.486 1.687 -6.433 1.00 25.41 C ATOM 38 CZ PHE A 3 -1.963 0.897 -7.460 1.00 53.25 C ATOM 0 H PHE A 3 1.649 -0.222 -3.699 1.00 74.42 H new ATOM 0 HA PHE A 3 2.172 -1.619 -6.251 1.00 74.21 H new ATOM 0 HB2 PHE A 3 2.331 1.320 -5.472 1.00 14.21 H new ATOM 0 HB3 PHE A 3 2.765 0.681 -7.045 1.00 14.21 H new ATOM 0 HD1 PHE A 3 0.840 -0.841 -8.148 1.00 72.15 H new ATOM 0 HD2 PHE A 3 0.197 2.184 -5.219 1.00 62.31 H new ATOM 0 HE1 PHE A 3 -1.495 -0.626 -8.884 1.00 23.32 H new ATOM 0 HE2 PHE A 3 -2.139 2.399 -5.950 1.00 25.41 H new ATOM 0 HZ PHE A 3 -2.991 0.988 -7.780 1.00 53.25 H new ATOM 48 N ALA A 4 4.259 -0.840 -3.959 1.00 13.04 N ATOM 49 CA ALA A 4 5.650 -0.914 -3.530 1.00 11.11 C ATOM 50 C ALA A 4 5.877 -2.106 -2.606 1.00 41.41 C ATOM 51 O ALA A 4 6.885 -2.175 -1.901 1.00 51.42 O ATOM 52 CB ALA A 4 6.058 0.378 -2.838 1.00 2.21 C ATOM 0 H ALA A 4 3.589 -0.728 -3.198 1.00 13.04 H new ATOM 0 HA ALA A 4 6.271 -1.051 -4.415 1.00 11.11 H new ATOM 0 HB1 ALA A 4 7.099 0.309 -2.523 1.00 2.21 H new ATOM 0 HB2 ALA A 4 5.943 1.213 -3.529 1.00 2.21 H new ATOM 0 HB3 ALA A 4 5.425 0.539 -1.966 1.00 2.21 H new ATOM 58 N LEU A 5 4.935 -3.042 -2.613 1.00 53.14 N ATOM 59 CA LEU A 5 5.032 -4.232 -1.775 1.00 52.20 C ATOM 60 C LEU A 5 5.985 -5.253 -2.387 1.00 44.21 C ATOM 61 O LEU A 5 6.427 -6.185 -1.715 1.00 30.22 O ATOM 62 CB LEU A 5 3.650 -4.859 -1.583 1.00 52.32 C ATOM 63 CG LEU A 5 3.582 -6.057 -0.636 1.00 61.43 C ATOM 64 CD1 LEU A 5 3.938 -7.340 -1.372 1.00 40.32 C ATOM 65 CD2 LEU A 5 4.507 -5.849 0.554 1.00 34.44 C ATOM 0 H LEU A 5 4.095 -3.000 -3.190 1.00 53.14 H new ATOM 0 HA LEU A 5 5.426 -3.931 -0.804 1.00 52.20 H new ATOM 0 HB2 LEU A 5 2.972 -4.090 -1.213 1.00 52.32 H new ATOM 0 HB3 LEU A 5 3.276 -5.171 -2.558 1.00 52.32 H new ATOM 0 HG LEU A 5 2.561 -6.146 -0.266 1.00 61.43 H new ATOM 0 HD11 LEU A 5 3.884 -8.182 -0.682 1.00 40.32 H new ATOM 0 HD12 LEU A 5 3.236 -7.496 -2.191 1.00 40.32 H new ATOM 0 HD13 LEU A 5 4.949 -7.262 -1.771 1.00 40.32 H new ATOM 0 HD21 LEU A 5 4.446 -6.712 1.218 1.00 34.44 H new ATOM 0 HD22 LEU A 5 5.532 -5.734 0.202 1.00 34.44 H new ATOM 0 HD23 LEU A 5 4.207 -4.952 1.096 1.00 34.44 H new ATOM 77 N ILE A 6 6.300 -5.069 -3.665 1.00 2.11 N ATOM 78 CA ILE A 6 7.204 -5.972 -4.366 1.00 61.20 C ATOM 79 C ILE A 6 8.614 -5.895 -3.791 1.00 2.41 C ATOM 80 O ILE A 6 9.211 -6.901 -3.408 1.00 4.24 O ATOM 81 CB ILE A 6 7.258 -5.657 -5.873 1.00 22.04 C ATOM 82 CG1 ILE A 6 6.159 -6.419 -6.615 1.00 72.41 C ATOM 83 CG2 ILE A 6 8.627 -6.006 -6.438 1.00 32.11 C ATOM 84 CD1 ILE A 6 4.839 -6.448 -5.877 1.00 11.22 C ATOM 0 H ILE A 6 5.942 -4.303 -4.236 1.00 2.11 H new ATOM 0 HA ILE A 6 6.813 -6.980 -4.228 1.00 61.20 H new ATOM 0 HB ILE A 6 7.091 -4.589 -6.013 1.00 22.04 H new ATOM 0 HG12 ILE A 6 6.009 -5.963 -7.593 1.00 72.41 H new ATOM 0 HG13 ILE A 6 6.491 -7.442 -6.788 1.00 72.41 H new ATOM 0 HG21 ILE A 6 8.650 -5.778 -7.504 1.00 32.11 H new ATOM 0 HG22 ILE A 6 9.392 -5.422 -5.926 1.00 32.11 H new ATOM 0 HG23 ILE A 6 8.822 -7.068 -6.290 1.00 32.11 H new ATOM 0 HD11 ILE A 6 4.107 -7.005 -6.462 1.00 11.22 H new ATOM 0 HD12 ILE A 6 4.974 -6.931 -4.909 1.00 11.22 H new ATOM 0 HD13 ILE A 6 4.484 -5.429 -5.727 1.00 11.22 H new ATOM 96 N PRO A 7 9.160 -4.671 -3.727 1.00 25.34 N ATOM 97 CA PRO A 7 10.506 -4.432 -3.197 1.00 23.11 C ATOM 98 C PRO A 7 10.584 -4.653 -1.690 1.00 70.01 C ATOM 99 O PRO A 7 11.648 -4.958 -1.151 1.00 31.13 O ATOM 100 CB PRO A 7 10.765 -2.962 -3.536 1.00 12.01 C ATOM 101 CG PRO A 7 9.409 -2.351 -3.630 1.00 4.11 C ATOM 102 CD PRO A 7 8.506 -3.427 -4.165 1.00 62.25 C ATOM 0 HA PRO A 7 11.239 -5.117 -3.623 1.00 23.11 H new ATOM 0 HB2 PRO A 7 11.365 -2.478 -2.766 1.00 12.01 H new ATOM 0 HB3 PRO A 7 11.310 -2.862 -4.474 1.00 12.01 H new ATOM 0 HG2 PRO A 7 9.068 -2.005 -2.654 1.00 4.11 H new ATOM 0 HG3 PRO A 7 9.417 -1.484 -4.290 1.00 4.11 H new ATOM 0 HD2 PRO A 7 7.496 -3.341 -3.763 1.00 62.25 H new ATOM 0 HD3 PRO A 7 8.422 -3.378 -5.251 1.00 62.25 H new ATOM 110 N LYS A 8 9.450 -4.498 -1.015 1.00 3.41 N ATOM 111 CA LYS A 8 9.389 -4.682 0.430 1.00 15.32 C ATOM 112 C LYS A 8 9.194 -6.153 0.784 1.00 43.25 C ATOM 113 O LYS A 8 9.503 -6.579 1.897 1.00 74.11 O ATOM 114 CB LYS A 8 8.249 -3.849 1.023 1.00 63.22 C ATOM 115 CG LYS A 8 7.552 -4.519 2.195 1.00 45.24 C ATOM 116 CD LYS A 8 6.537 -3.593 2.843 1.00 52.14 C ATOM 117 CE LYS A 8 7.215 -2.436 3.560 1.00 42.23 C ATOM 118 NZ LYS A 8 6.710 -2.273 4.951 1.00 40.30 N ATOM 0 H LYS A 8 8.561 -4.245 -1.446 1.00 3.41 H new ATOM 0 HA LYS A 8 10.336 -4.347 0.854 1.00 15.32 H new ATOM 0 HB2 LYS A 8 8.644 -2.887 1.348 1.00 63.22 H new ATOM 0 HB3 LYS A 8 7.515 -3.645 0.243 1.00 63.22 H new ATOM 0 HG2 LYS A 8 7.053 -5.425 1.853 1.00 45.24 H new ATOM 0 HG3 LYS A 8 8.293 -4.823 2.935 1.00 45.24 H new ATOM 0 HD2 LYS A 8 5.860 -3.204 2.082 1.00 52.14 H new ATOM 0 HD3 LYS A 8 5.930 -4.156 3.552 1.00 52.14 H new ATOM 0 HE2 LYS A 8 8.292 -2.603 3.582 1.00 42.23 H new ATOM 0 HE3 LYS A 8 7.047 -1.515 3.002 1.00 42.23 H new ATOM 0 HZ1 LYS A 8 7.197 -1.474 5.406 1.00 40.30 H new ATOM 0 HZ2 LYS A 8 5.687 -2.088 4.929 1.00 40.30 H new ATOM 0 HZ3 LYS A 8 6.893 -3.143 5.491 1.00 40.30 H new ATOM 132 N ILE A 9 8.683 -6.923 -0.171 1.00 24.22 N ATOM 133 CA ILE A 9 8.451 -8.347 0.040 1.00 43.21 C ATOM 134 C ILE A 9 9.747 -9.069 0.391 1.00 5.04 C ATOM 135 O ILE A 9 9.763 -9.958 1.243 1.00 30.20 O ATOM 136 CB ILE A 9 7.831 -9.006 -1.206 1.00 31.41 C ATOM 137 CG1 ILE A 9 6.793 -10.052 -0.793 1.00 14.43 C ATOM 138 CG2 ILE A 9 8.915 -9.640 -2.065 1.00 51.43 C ATOM 139 CD1 ILE A 9 7.360 -11.160 0.066 1.00 70.55 C ATOM 0 H ILE A 9 8.422 -6.585 -1.097 1.00 24.22 H new ATOM 0 HA ILE A 9 7.753 -8.433 0.873 1.00 43.21 H new ATOM 0 HB ILE A 9 7.331 -8.237 -1.795 1.00 31.41 H new ATOM 0 HG12 ILE A 9 5.988 -9.558 -0.249 1.00 14.43 H new ATOM 0 HG13 ILE A 9 6.352 -10.488 -1.689 1.00 14.43 H new ATOM 0 HG21 ILE A 9 8.461 -10.102 -2.942 1.00 51.43 H new ATOM 0 HG22 ILE A 9 9.622 -8.874 -2.383 1.00 51.43 H new ATOM 0 HG23 ILE A 9 9.440 -10.400 -1.486 1.00 51.43 H new ATOM 0 HD11 ILE A 9 6.568 -11.864 0.321 1.00 70.55 H new ATOM 0 HD12 ILE A 9 8.146 -11.680 -0.482 1.00 70.55 H new ATOM 0 HD13 ILE A 9 7.776 -10.735 0.980 1.00 70.55 H new ATOM 151 N ILE A 10 10.833 -8.680 -0.269 1.00 10.55 N ATOM 152 CA ILE A 10 12.135 -9.288 -0.023 1.00 53.14 C ATOM 153 C ILE A 10 12.924 -8.498 1.015 1.00 50.21 C ATOM 154 O ILE A 10 13.866 -9.012 1.617 1.00 63.51 O ATOM 155 CB ILE A 10 12.964 -9.384 -1.318 1.00 32.22 C ATOM 156 CG1 ILE A 10 12.280 -10.317 -2.319 1.00 72.21 C ATOM 157 CG2 ILE A 10 14.372 -9.870 -1.010 1.00 2.14 C ATOM 158 CD1 ILE A 10 11.867 -11.645 -1.723 1.00 63.15 C ATOM 0 H ILE A 10 10.837 -7.947 -0.978 1.00 10.55 H new ATOM 0 HA ILE A 10 11.948 -10.293 0.355 1.00 53.14 H new ATOM 0 HB ILE A 10 13.032 -8.391 -1.763 1.00 32.22 H new ATOM 0 HG12 ILE A 10 11.398 -9.819 -2.723 1.00 72.21 H new ATOM 0 HG13 ILE A 10 12.956 -10.498 -3.155 1.00 72.21 H new ATOM 0 HG21 ILE A 10 14.946 -9.933 -1.935 1.00 2.14 H new ATOM 0 HG22 ILE A 10 14.857 -9.171 -0.329 1.00 2.14 H new ATOM 0 HG23 ILE A 10 14.323 -10.855 -0.546 1.00 2.14 H new ATOM 0 HD11 ILE A 10 11.389 -12.255 -2.489 1.00 63.15 H new ATOM 0 HD12 ILE A 10 12.748 -12.163 -1.344 1.00 63.15 H new ATOM 0 HD13 ILE A 10 11.166 -11.475 -0.905 1.00 63.15 H new ATOM 170 N SER A 11 12.531 -7.245 1.221 1.00 44.30 N ATOM 171 CA SER A 11 13.203 -6.382 2.186 1.00 63.03 C ATOM 172 C SER A 11 13.348 -7.083 3.533 1.00 60.00 C ATOM 173 O SER A 11 14.366 -6.944 4.212 1.00 54.25 O ATOM 174 CB SER A 11 12.428 -5.074 2.359 1.00 62.40 C ATOM 175 OG SER A 11 13.105 -4.193 3.238 1.00 20.03 O ATOM 0 H SER A 11 11.751 -6.805 0.733 1.00 44.30 H new ATOM 0 HA SER A 11 14.199 -6.158 1.804 1.00 63.03 H new ATOM 0 HB2 SER A 11 12.296 -4.595 1.389 1.00 62.40 H new ATOM 0 HB3 SER A 11 11.432 -5.286 2.748 1.00 62.40 H new ATOM 0 HG SER A 11 12.590 -3.364 3.331 1.00 20.03 H new ATOM 181 N SER A 12 12.322 -7.837 3.914 1.00 72.22 N ATOM 182 CA SER A 12 12.332 -8.558 5.182 1.00 54.35 C ATOM 183 C SER A 12 12.869 -9.974 4.997 1.00 0.35 C ATOM 184 O SER A 12 13.987 -10.298 5.399 1.00 34.14 O ATOM 185 CB SER A 12 10.922 -8.608 5.775 1.00 43.13 C ATOM 186 OG SER A 12 10.753 -7.616 6.772 1.00 0.40 O ATOM 0 H SER A 12 11.473 -7.965 3.363 1.00 72.22 H new ATOM 0 HA SER A 12 12.989 -8.026 5.870 1.00 54.35 H new ATOM 0 HB2 SER A 12 10.186 -8.462 4.984 1.00 43.13 H new ATOM 0 HB3 SER A 12 10.739 -9.593 6.203 1.00 43.13 H new ATOM 0 HG SER A 12 9.844 -7.668 7.134 1.00 0.40 H new ATOM 192 N PRO A 13 12.054 -10.838 4.375 1.00 64.51 N ATOM 193 CA PRO A 13 12.426 -12.234 4.122 1.00 15.12 C ATOM 194 C PRO A 13 13.524 -12.361 3.072 1.00 54.42 C ATOM 195 O PRO A 13 14.065 -11.359 2.601 1.00 23.51 O ATOM 196 CB PRO A 13 11.125 -12.861 3.614 1.00 14.51 C ATOM 197 CG PRO A 13 10.356 -11.722 3.037 1.00 20.30 C ATOM 198 CD PRO A 13 10.708 -10.520 3.869 1.00 25.41 C ATOM 0 HA PRO A 13 12.829 -12.716 5.013 1.00 15.12 H new ATOM 0 HB2 PRO A 13 11.321 -13.627 2.864 1.00 14.51 H new ATOM 0 HB3 PRO A 13 10.574 -13.341 4.423 1.00 14.51 H new ATOM 0 HG2 PRO A 13 10.620 -11.563 1.991 1.00 20.30 H new ATOM 0 HG3 PRO A 13 9.284 -11.919 3.069 1.00 20.30 H new ATOM 0 HD2 PRO A 13 10.707 -9.606 3.275 1.00 25.41 H new ATOM 0 HD3 PRO A 13 9.997 -10.372 4.682 1.00 25.41 H new ATOM 206 N LEU A 14 13.848 -13.596 2.708 1.00 73.43 N ATOM 207 CA LEU A 14 14.882 -13.854 1.711 1.00 33.14 C ATOM 208 C LEU A 14 14.407 -14.880 0.687 1.00 24.12 C ATOM 209 O LEU A 14 15.175 -15.738 0.251 1.00 42.13 O ATOM 210 CB LEU A 14 16.160 -14.348 2.391 1.00 62.14 C ATOM 211 CG LEU A 14 15.994 -15.511 3.369 1.00 31.14 C ATOM 212 CD1 LEU A 14 15.804 -16.819 2.617 1.00 22.00 C ATOM 213 CD2 LEU A 14 17.193 -15.599 4.302 1.00 63.12 C ATOM 0 H LEU A 14 13.410 -14.435 3.088 1.00 73.43 H new ATOM 0 HA LEU A 14 15.092 -12.920 1.190 1.00 33.14 H new ATOM 0 HB2 LEU A 14 16.866 -14.648 1.617 1.00 62.14 H new ATOM 0 HB3 LEU A 14 16.610 -13.511 2.926 1.00 62.14 H new ATOM 0 HG LEU A 14 15.103 -15.330 3.971 1.00 31.14 H new ATOM 0 HD11 LEU A 14 15.688 -17.635 3.330 1.00 22.00 H new ATOM 0 HD12 LEU A 14 14.913 -16.753 1.992 1.00 22.00 H new ATOM 0 HD13 LEU A 14 16.675 -17.007 1.989 1.00 22.00 H new ATOM 0 HD21 LEU A 14 17.057 -16.433 4.991 1.00 63.12 H new ATOM 0 HD22 LEU A 14 18.099 -15.756 3.716 1.00 63.12 H new ATOM 0 HD23 LEU A 14 17.283 -14.672 4.868 1.00 63.12 H new ATOM 225 N PHE A 15 13.138 -14.785 0.306 1.00 11.30 N ATOM 226 CA PHE A 15 12.561 -15.704 -0.668 1.00 41.22 C ATOM 227 C PHE A 15 12.768 -15.190 -2.090 1.00 0.41 C ATOM 228 O PHE A 15 12.232 -15.746 -3.048 1.00 73.13 O ATOM 229 CB PHE A 15 11.068 -15.898 -0.396 1.00 51.33 C ATOM 230 CG PHE A 15 10.186 -15.383 -1.498 1.00 1.11 C ATOM 231 CD1 PHE A 15 9.825 -14.046 -1.547 1.00 24.01 C ATOM 232 CD2 PHE A 15 9.719 -16.236 -2.485 1.00 15.33 C ATOM 233 CE1 PHE A 15 9.013 -13.570 -2.559 1.00 65.11 C ATOM 234 CE2 PHE A 15 8.907 -15.765 -3.500 1.00 33.43 C ATOM 235 CZ PHE A 15 8.555 -14.431 -3.537 1.00 54.53 C ATOM 0 H PHE A 15 12.489 -14.081 0.657 1.00 11.30 H new ATOM 0 HA PHE A 15 13.069 -16.664 -0.570 1.00 41.22 H new ATOM 0 HB2 PHE A 15 10.869 -16.959 -0.248 1.00 51.33 H new ATOM 0 HB3 PHE A 15 10.807 -15.392 0.534 1.00 51.33 H new ATOM 0 HD1 PHE A 15 10.182 -13.368 -0.786 1.00 24.01 H new ATOM 0 HD2 PHE A 15 9.992 -17.281 -2.461 1.00 15.33 H new ATOM 0 HE1 PHE A 15 8.737 -12.526 -2.585 1.00 65.11 H new ATOM 0 HE2 PHE A 15 8.549 -16.440 -4.263 1.00 33.43 H new ATOM 0 HZ PHE A 15 7.922 -14.061 -4.330 1.00 54.53 H new ATOM 245 N LYS A 16 13.549 -14.123 -2.219 1.00 5.23 N ATOM 246 CA LYS A 16 13.830 -13.532 -3.522 1.00 15.21 C ATOM 247 C LYS A 16 14.135 -14.612 -4.555 1.00 15.11 C ATOM 248 O LYS A 16 13.902 -14.427 -5.750 1.00 54.30 O ATOM 249 CB LYS A 16 15.007 -12.560 -3.422 1.00 4.13 C ATOM 250 CG LYS A 16 15.913 -12.823 -2.231 1.00 42.22 C ATOM 251 CD LYS A 16 16.494 -14.226 -2.272 1.00 21.33 C ATOM 252 CE LYS A 16 17.852 -14.287 -1.590 1.00 23.23 C ATOM 253 NZ LYS A 16 18.634 -15.481 -2.016 1.00 11.01 N ATOM 0 H LYS A 16 13.999 -13.649 -1.436 1.00 5.23 H new ATOM 0 HA LYS A 16 12.943 -12.986 -3.844 1.00 15.21 H new ATOM 0 HB2 LYS A 16 15.596 -12.621 -4.337 1.00 4.13 H new ATOM 0 HB3 LYS A 16 14.622 -11.542 -3.358 1.00 4.13 H new ATOM 0 HG2 LYS A 16 16.722 -12.093 -2.220 1.00 42.22 H new ATOM 0 HG3 LYS A 16 15.350 -12.688 -1.307 1.00 42.22 H new ATOM 0 HD2 LYS A 16 15.809 -14.919 -1.784 1.00 21.33 H new ATOM 0 HD3 LYS A 16 16.591 -14.551 -3.308 1.00 21.33 H new ATOM 0 HE2 LYS A 16 18.415 -13.383 -1.821 1.00 23.23 H new ATOM 0 HE3 LYS A 16 17.715 -14.310 -0.509 1.00 23.23 H new ATOM 0 HZ1 LYS A 16 19.553 -15.486 -1.529 1.00 11.01 H new ATOM 0 HZ2 LYS A 16 18.109 -16.345 -1.773 1.00 11.01 H new ATOM 0 HZ3 LYS A 16 18.787 -15.447 -3.044 1.00 11.01 H new ATOM 267 N THR A 17 14.656 -15.742 -4.087 1.00 10.20 N ATOM 268 CA THR A 17 14.992 -16.851 -4.970 1.00 23.52 C ATOM 269 C THR A 17 13.746 -17.418 -5.640 1.00 31.20 C ATOM 270 O THR A 17 13.748 -17.704 -6.838 1.00 42.02 O ATOM 271 CB THR A 17 15.709 -17.981 -4.205 1.00 55.41 C ATOM 272 OG1 THR A 17 16.359 -18.861 -5.128 1.00 24.01 O ATOM 273 CG2 THR A 17 14.723 -18.768 -3.354 1.00 41.34 C ATOM 0 H THR A 17 14.854 -15.913 -3.101 1.00 10.20 H new ATOM 0 HA THR A 17 15.663 -16.455 -5.733 1.00 23.52 H new ATOM 0 HB THR A 17 16.453 -17.531 -3.548 1.00 55.41 H new ATOM 0 HG1 THR A 17 16.813 -19.575 -4.634 1.00 24.01 H new ATOM 0 HG21 THR A 17 15.252 -19.560 -2.823 1.00 41.34 H new ATOM 0 HG22 THR A 17 14.251 -18.101 -2.633 1.00 41.34 H new ATOM 0 HG23 THR A 17 13.959 -19.208 -3.995 1.00 41.34 H new ATOM 281 N LEU A 18 12.682 -17.578 -4.861 1.00 30.01 N ATOM 282 CA LEU A 18 11.427 -18.110 -5.380 1.00 33.43 C ATOM 283 C LEU A 18 10.576 -17.001 -5.990 1.00 71.43 C ATOM 284 O LEU A 18 9.651 -17.266 -6.760 1.00 11.15 O ATOM 285 CB LEU A 18 10.648 -18.811 -4.265 1.00 71.43 C ATOM 286 CG LEU A 18 10.372 -20.301 -4.474 1.00 11.11 C ATOM 287 CD1 LEU A 18 10.537 -21.062 -3.168 1.00 34.23 C ATOM 288 CD2 LEU A 18 8.976 -20.510 -5.043 1.00 22.10 C ATOM 0 H LEU A 18 12.663 -17.347 -3.868 1.00 30.01 H new ATOM 0 HA LEU A 18 11.663 -18.833 -6.161 1.00 33.43 H new ATOM 0 HB2 LEU A 18 11.200 -18.691 -3.333 1.00 71.43 H new ATOM 0 HB3 LEU A 18 9.694 -18.299 -4.138 1.00 71.43 H new ATOM 0 HG LEU A 18 11.096 -20.689 -5.191 1.00 11.11 H new ATOM 0 HD11 LEU A 18 10.337 -22.120 -3.336 1.00 34.23 H new ATOM 0 HD12 LEU A 18 11.556 -20.939 -2.802 1.00 34.23 H new ATOM 0 HD13 LEU A 18 9.836 -20.673 -2.429 1.00 34.23 H new ATOM 0 HD21 LEU A 18 8.797 -21.576 -5.185 1.00 22.10 H new ATOM 0 HD22 LEU A 18 8.237 -20.107 -4.351 1.00 22.10 H new ATOM 0 HD23 LEU A 18 8.893 -19.997 -6.001 1.00 22.10 H new ATOM 300 N LEU A 19 10.896 -15.759 -5.645 1.00 32.33 N ATOM 301 CA LEU A 19 10.162 -14.609 -6.161 1.00 3.45 C ATOM 302 C LEU A 19 10.151 -14.609 -7.686 1.00 22.12 C ATOM 303 O LEU A 19 9.126 -14.334 -8.309 1.00 41.41 O ATOM 304 CB LEU A 19 10.784 -13.310 -5.644 1.00 55.42 C ATOM 305 CG LEU A 19 9.864 -12.088 -5.623 1.00 2.01 C ATOM 306 CD1 LEU A 19 10.306 -11.106 -4.549 1.00 20.00 C ATOM 307 CD2 LEU A 19 9.841 -11.414 -6.987 1.00 71.22 C ATOM 0 H LEU A 19 11.659 -15.522 -5.010 1.00 32.33 H new ATOM 0 HA LEU A 19 9.133 -14.678 -5.809 1.00 3.45 H new ATOM 0 HB2 LEU A 19 11.149 -13.483 -4.631 1.00 55.42 H new ATOM 0 HB3 LEU A 19 11.652 -13.076 -6.260 1.00 55.42 H new ATOM 0 HG LEU A 19 8.853 -12.422 -5.388 1.00 2.01 H new ATOM 0 HD11 LEU A 19 9.640 -10.243 -4.549 1.00 20.00 H new ATOM 0 HD12 LEU A 19 10.270 -11.592 -3.574 1.00 20.00 H new ATOM 0 HD13 LEU A 19 11.325 -10.778 -4.753 1.00 20.00 H new ATOM 0 HD21 LEU A 19 9.181 -10.547 -6.953 1.00 71.22 H new ATOM 0 HD22 LEU A 19 10.849 -11.093 -7.251 1.00 71.22 H new ATOM 0 HD23 LEU A 19 9.476 -12.118 -7.735 1.00 71.22 H new ATOM 319 N SER A 20 11.298 -14.922 -8.281 1.00 33.52 N ATOM 320 CA SER A 20 11.421 -14.958 -9.733 1.00 55.34 C ATOM 321 C SER A 20 10.573 -16.081 -10.323 1.00 42.01 C ATOM 322 O SER A 20 10.229 -16.059 -11.504 1.00 63.15 O ATOM 323 CB SER A 20 12.884 -15.141 -10.138 1.00 64.33 C ATOM 324 OG SER A 20 13.702 -14.136 -9.565 1.00 40.31 O ATOM 0 H SER A 20 12.155 -15.154 -7.779 1.00 33.52 H new ATOM 0 HA SER A 20 11.059 -14.008 -10.127 1.00 55.34 H new ATOM 0 HB2 SER A 20 13.233 -16.123 -9.819 1.00 64.33 H new ATOM 0 HB3 SER A 20 12.971 -15.109 -11.224 1.00 64.33 H new ATOM 0 HG SER A 20 14.633 -14.277 -9.838 1.00 40.31 H new ATOM 330 N ALA A 21 10.240 -17.062 -9.491 1.00 24.13 N ATOM 331 CA ALA A 21 9.432 -18.193 -9.928 1.00 20.53 C ATOM 332 C ALA A 21 7.944 -17.892 -9.787 1.00 11.13 C ATOM 333 O ALA A 21 7.152 -18.191 -10.681 1.00 1.31 O ATOM 334 CB ALA A 21 9.797 -19.440 -9.136 1.00 22.32 C ATOM 0 H ALA A 21 10.518 -17.096 -8.510 1.00 24.13 H new ATOM 0 HA ALA A 21 9.642 -18.371 -10.983 1.00 20.53 H new ATOM 0 HB1 ALA A 21 9.186 -20.277 -9.473 1.00 22.32 H new ATOM 0 HB2 ALA A 21 10.850 -19.674 -9.291 1.00 22.32 H new ATOM 0 HB3 ALA A 21 9.617 -19.263 -8.076 1.00 22.32 H new ATOM 340 N VAL A 22 7.569 -17.299 -8.658 1.00 3.34 N ATOM 341 CA VAL A 22 6.176 -16.956 -8.400 1.00 32.33 C ATOM 342 C VAL A 22 5.781 -15.675 -9.125 1.00 44.22 C ATOM 343 O VAL A 22 4.615 -15.471 -9.458 1.00 72.54 O ATOM 344 CB VAL A 22 5.910 -16.783 -6.893 1.00 2.45 C ATOM 345 CG1 VAL A 22 4.461 -16.392 -6.647 1.00 52.11 C ATOM 346 CG2 VAL A 22 6.262 -18.057 -6.140 1.00 3.44 C ATOM 0 H VAL A 22 8.211 -17.046 -7.907 1.00 3.34 H new ATOM 0 HA VAL A 22 5.573 -17.783 -8.775 1.00 32.33 H new ATOM 0 HB VAL A 22 6.546 -15.980 -6.520 1.00 2.45 H new ATOM 0 HG11 VAL A 22 4.293 -16.274 -5.577 1.00 52.11 H new ATOM 0 HG12 VAL A 22 4.247 -15.451 -7.154 1.00 52.11 H new ATOM 0 HG13 VAL A 22 3.803 -17.170 -7.034 1.00 52.11 H new ATOM 0 HG21 VAL A 22 6.068 -17.917 -5.077 1.00 3.44 H new ATOM 0 HG22 VAL A 22 5.654 -18.881 -6.514 1.00 3.44 H new ATOM 0 HG23 VAL A 22 7.317 -18.288 -6.289 1.00 3.44 H new ATOM 356 N GLY A 23 6.764 -14.812 -9.367 1.00 53.15 N ATOM 357 CA GLY A 23 6.499 -13.560 -10.053 1.00 24.24 C ATOM 358 C GLY A 23 6.241 -13.753 -11.534 1.00 21.33 C ATOM 359 O GLY A 23 5.561 -12.943 -12.163 1.00 43.20 O ATOM 0 H GLY A 23 7.738 -14.957 -9.101 1.00 53.15 H new ATOM 0 HA2 GLY A 23 5.636 -13.075 -9.597 1.00 24.24 H new ATOM 0 HA3 GLY A 23 7.348 -12.890 -9.920 1.00 24.24 H new ATOM 363 N SER A 24 6.786 -14.829 -12.093 1.00 3.03 N ATOM 364 CA SER A 24 6.616 -15.123 -13.511 1.00 30.13 C ATOM 365 C SER A 24 5.260 -15.773 -13.772 1.00 3.43 C ATOM 366 O SER A 24 4.661 -15.580 -14.829 1.00 13.21 O ATOM 367 CB SER A 24 7.737 -16.041 -14.001 1.00 61.41 C ATOM 368 OG SER A 24 8.236 -15.612 -15.256 1.00 73.01 O ATOM 0 H SER A 24 7.349 -15.511 -11.585 1.00 3.03 H new ATOM 0 HA SER A 24 6.660 -14.182 -14.060 1.00 30.13 H new ATOM 0 HB2 SER A 24 8.546 -16.055 -13.270 1.00 61.41 H new ATOM 0 HB3 SER A 24 7.365 -17.062 -14.084 1.00 61.41 H new ATOM 0 HG SER A 24 8.953 -16.214 -15.546 1.00 73.01 H new ATOM 374 N ALA A 25 4.784 -16.543 -12.800 1.00 33.53 N ATOM 375 CA ALA A 25 3.499 -17.220 -12.922 1.00 74.43 C ATOM 376 C ALA A 25 2.351 -16.295 -12.531 1.00 23.21 C ATOM 377 O ALA A 25 1.239 -16.417 -13.045 1.00 72.04 O ATOM 378 CB ALA A 25 3.481 -18.478 -12.066 1.00 13.11 C ATOM 0 H ALA A 25 5.269 -16.714 -11.919 1.00 33.53 H new ATOM 0 HA ALA A 25 3.364 -17.503 -13.966 1.00 74.43 H new ATOM 0 HB1 ALA A 25 2.515 -18.973 -12.167 1.00 13.11 H new ATOM 0 HB2 ALA A 25 4.271 -19.153 -12.395 1.00 13.11 H new ATOM 0 HB3 ALA A 25 3.644 -18.210 -11.022 1.00 13.11 H new ATOM 384 N LEU A 26 2.628 -15.371 -11.618 1.00 21.03 N ATOM 385 CA LEU A 26 1.618 -14.425 -11.156 1.00 42.34 C ATOM 386 C LEU A 26 1.423 -13.300 -12.168 1.00 63.13 C ATOM 387 O LEU A 26 0.399 -12.617 -12.162 1.00 43.15 O ATOM 388 CB LEU A 26 2.019 -13.842 -9.800 1.00 13.00 C ATOM 389 CG LEU A 26 0.904 -13.158 -9.008 1.00 30.24 C ATOM 390 CD1 LEU A 26 1.136 -13.319 -7.513 1.00 53.42 C ATOM 391 CD2 LEU A 26 0.811 -11.686 -9.380 1.00 1.42 C ATOM 0 H LEU A 26 3.543 -15.256 -11.183 1.00 21.03 H new ATOM 0 HA LEU A 26 0.675 -14.961 -11.049 1.00 42.34 H new ATOM 0 HB2 LEU A 26 2.431 -14.645 -9.189 1.00 13.00 H new ATOM 0 HB3 LEU A 26 2.820 -13.120 -9.960 1.00 13.00 H new ATOM 0 HG LEU A 26 -0.042 -13.636 -9.262 1.00 30.24 H new ATOM 0 HD11 LEU A 26 0.333 -12.826 -6.965 1.00 53.42 H new ATOM 0 HD12 LEU A 26 1.151 -14.379 -7.259 1.00 53.42 H new ATOM 0 HD13 LEU A 26 2.090 -12.867 -7.242 1.00 53.42 H new ATOM 0 HD21 LEU A 26 0.012 -11.216 -8.807 1.00 1.42 H new ATOM 0 HD22 LEU A 26 1.757 -11.194 -9.156 1.00 1.42 H new ATOM 0 HD23 LEU A 26 0.597 -11.593 -10.445 1.00 1.42 H new ATOM 403 N SER A 27 2.412 -13.115 -13.037 1.00 72.04 N ATOM 404 CA SER A 27 2.350 -12.072 -14.055 1.00 31.22 C ATOM 405 C SER A 27 2.033 -12.667 -15.424 1.00 11.14 C ATOM 406 O SER A 27 1.882 -11.943 -16.407 1.00 51.34 O ATOM 407 CB SER A 27 3.674 -11.307 -14.113 1.00 33.43 C ATOM 408 OG SER A 27 3.874 -10.544 -12.935 1.00 74.35 O ATOM 0 H SER A 27 3.265 -13.673 -13.057 1.00 72.04 H new ATOM 0 HA SER A 27 1.551 -11.382 -13.784 1.00 31.22 H new ATOM 0 HB2 SER A 27 4.498 -12.009 -14.240 1.00 33.43 H new ATOM 0 HB3 SER A 27 3.680 -10.649 -14.982 1.00 33.43 H new ATOM 0 HG SER A 27 4.455 -11.038 -12.320 1.00 74.35 H new ATOM 414 N SER A 28 1.934 -13.991 -15.478 1.00 35.33 N ATOM 415 CA SER A 28 1.638 -14.685 -16.726 1.00 23.32 C ATOM 416 C SER A 28 0.147 -14.623 -17.043 1.00 3.53 C ATOM 417 O SER A 28 -0.299 -15.113 -18.080 1.00 13.32 O ATOM 418 CB SER A 28 2.093 -16.144 -16.643 1.00 13.23 C ATOM 419 OG SER A 28 1.835 -16.828 -17.857 1.00 22.14 O ATOM 0 H SER A 28 2.054 -14.605 -14.672 1.00 35.33 H new ATOM 0 HA SER A 28 2.183 -14.186 -17.528 1.00 23.32 H new ATOM 0 HB2 SER A 28 3.159 -16.184 -16.419 1.00 13.23 H new ATOM 0 HB3 SER A 28 1.576 -16.643 -15.823 1.00 13.23 H new ATOM 0 HG SER A 28 1.012 -16.481 -18.260 1.00 22.14 H new ATOM 425 N SER A 29 -0.618 -14.016 -16.141 1.00 41.52 N ATOM 426 CA SER A 29 -2.060 -13.891 -16.321 1.00 64.24 C ATOM 427 C SER A 29 -2.470 -12.425 -16.424 1.00 62.34 C ATOM 428 O SER A 29 -3.558 -12.042 -15.997 1.00 3.03 O ATOM 429 CB SER A 29 -2.799 -14.559 -15.161 1.00 34.30 C ATOM 430 OG SER A 29 -2.012 -15.582 -14.576 1.00 34.22 O ATOM 0 H SER A 29 -0.263 -13.603 -15.278 1.00 41.52 H new ATOM 0 HA SER A 29 -2.330 -14.391 -17.251 1.00 64.24 H new ATOM 0 HB2 SER A 29 -3.049 -13.813 -14.407 1.00 34.30 H new ATOM 0 HB3 SER A 29 -3.739 -14.979 -15.518 1.00 34.30 H new ATOM 0 HG SER A 29 -2.506 -15.992 -13.836 1.00 34.22 H new ATOM 436 N GLY A 30 -1.589 -11.609 -16.996 1.00 21.44 N ATOM 437 CA GLY A 30 -1.876 -10.195 -17.145 1.00 13.21 C ATOM 438 C GLY A 30 -3.071 -9.937 -18.042 1.00 22.30 C ATOM 439 O GLY A 30 -3.664 -8.860 -18.004 1.00 30.32 O ATOM 0 H GLY A 30 -0.682 -11.903 -17.359 1.00 21.44 H new ATOM 0 HA2 GLY A 30 -2.062 -9.760 -16.163 1.00 13.21 H new ATOM 0 HA3 GLY A 30 -1.001 -9.691 -17.556 1.00 13.21 H new ATOM 443 N GLY A 31 -3.424 -10.929 -18.854 1.00 31.30 N ATOM 444 CA GLY A 31 -4.553 -10.784 -19.755 1.00 23.43 C ATOM 445 C GLY A 31 -5.855 -10.540 -19.018 1.00 22.21 C ATOM 446 O GLY A 31 -6.811 -10.021 -19.592 1.00 54.11 O ATOM 0 H GLY A 31 -2.949 -11.830 -18.904 1.00 31.30 H new ATOM 0 HA2 GLY A 31 -4.365 -9.956 -20.438 1.00 23.43 H new ATOM 0 HA3 GLY A 31 -4.646 -11.684 -20.363 1.00 23.43 H new ATOM 450 N GLN A 32 -5.892 -10.917 -17.744 1.00 23.11 N ATOM 451 CA GLN A 32 -7.088 -10.738 -16.929 1.00 44.22 C ATOM 452 C GLN A 32 -7.168 -9.315 -16.385 1.00 65.33 C ATOM 453 O GLN A 32 -8.112 -8.963 -15.679 1.00 70.44 O ATOM 454 CB GLN A 32 -7.098 -11.740 -15.773 1.00 43.33 C ATOM 455 CG GLN A 32 -7.331 -13.176 -16.215 1.00 0.42 C ATOM 456 CD GLN A 32 -8.070 -13.994 -15.174 1.00 5.51 C ATOM 457 OE1 GLN A 32 -8.340 -13.518 -14.071 1.00 2.32 O ATOM 458 NE2 GLN A 32 -8.401 -15.232 -15.520 1.00 22.14 N ATOM 0 H GLN A 32 -5.108 -11.348 -17.254 1.00 23.11 H new ATOM 0 HA GLN A 32 -7.958 -10.915 -17.561 1.00 44.22 H new ATOM 0 HB2 GLN A 32 -6.147 -11.681 -15.244 1.00 43.33 H new ATOM 0 HB3 GLN A 32 -7.875 -11.456 -15.064 1.00 43.33 H new ATOM 0 HG2 GLN A 32 -7.900 -13.178 -17.145 1.00 0.42 H new ATOM 0 HG3 GLN A 32 -6.371 -13.647 -16.428 1.00 0.42 H new ATOM 0 HE21 GLN A 32 -8.157 -15.585 -16.445 1.00 22.14 H new ATOM 0 HE22 GLN A 32 -8.899 -15.830 -14.861 1.00 22.14 H new ATOM 467 N GLU A 33 -6.170 -8.502 -16.719 1.00 22.43 N ATOM 468 CA GLU A 33 -6.128 -7.118 -16.262 1.00 21.31 C ATOM 469 C GLU A 33 -6.439 -6.158 -17.406 1.00 43.03 C ATOM 470 O GLU A 33 -7.186 -5.195 -17.236 1.00 21.40 O ATOM 471 CB GLU A 33 -4.755 -6.795 -15.669 1.00 21.01 C ATOM 472 CG GLU A 33 -4.772 -5.629 -14.694 1.00 61.43 C ATOM 473 CD GLU A 33 -5.051 -6.065 -13.269 1.00 5.02 C ATOM 474 OE1 GLU A 33 -4.415 -7.038 -12.812 1.00 32.24 O ATOM 475 OE2 GLU A 33 -5.903 -5.433 -12.611 1.00 33.43 O ATOM 0 H GLU A 33 -5.381 -8.778 -17.304 1.00 22.43 H new ATOM 0 HA GLU A 33 -6.887 -6.994 -15.490 1.00 21.31 H new ATOM 0 HB2 GLU A 33 -4.372 -7.679 -15.159 1.00 21.01 H new ATOM 0 HB3 GLU A 33 -4.062 -6.570 -16.480 1.00 21.01 H new ATOM 0 HG2 GLU A 33 -3.812 -5.115 -14.731 1.00 61.43 H new ATOM 0 HG3 GLU A 33 -5.530 -4.911 -15.005 1.00 61.43 H new TER 482 GLU A 33