USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 166 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 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 ----------------------------------------------------------------- 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 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