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 Set 1.1: A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 11 SER OG : rot 170: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 0.665 -0.805 -1.325 1.00 11.33 N ATOM 9 CA PHE A 2 0.185 -1.838 -2.234 1.00 74.42 C ATOM 10 C PHE A 2 0.919 -1.771 -3.570 1.00 75.03 C ATOM 11 O PHE A 2 0.850 -2.699 -4.376 1.00 62.15 O ATOM 12 CB PHE A 2 -1.322 -1.690 -2.459 1.00 24.32 C ATOM 13 CG PHE A 2 -2.138 -1.913 -1.218 1.00 24.33 C ATOM 14 CD1 PHE A 2 -1.937 -3.038 -0.434 1.00 31.22 C ATOM 15 CD2 PHE A 2 -3.105 -0.998 -0.835 1.00 24.15 C ATOM 16 CE1 PHE A 2 -2.687 -3.246 0.708 1.00 31.13 C ATOM 17 CE2 PHE A 2 -3.857 -1.200 0.307 1.00 75.52 C ATOM 18 CZ PHE A 2 -3.648 -2.326 1.080 1.00 44.43 C ATOM 0 HA PHE A 2 0.384 -2.808 -1.779 1.00 74.42 H new ATOM 0 HB2 PHE A 2 -1.527 -0.691 -2.845 1.00 24.32 H new ATOM 0 HB3 PHE A 2 -1.638 -2.399 -3.224 1.00 24.32 H new ATOM 0 HD1 PHE A 2 -1.186 -3.760 -0.719 1.00 31.22 H new ATOM 0 HD2 PHE A 2 -3.273 -0.116 -1.436 1.00 24.15 H new ATOM 0 HE1 PHE A 2 -2.522 -4.128 1.310 1.00 31.13 H new ATOM 0 HE2 PHE A 2 -4.607 -0.478 0.595 1.00 75.52 H new ATOM 0 HZ PHE A 2 -4.234 -2.486 1.973 1.00 44.43 H new ATOM 28 N PHE A 3 1.620 -0.666 -3.798 1.00 50.41 N ATOM 29 CA PHE A 3 2.366 -0.475 -5.037 1.00 12.03 C ATOM 30 C PHE A 3 3.866 -0.615 -4.795 1.00 51.12 C ATOM 31 O PHE A 3 4.647 -0.751 -5.737 1.00 11.25 O ATOM 32 CB PHE A 3 2.060 0.900 -5.635 1.00 20.14 C ATOM 33 CG PHE A 3 0.620 1.078 -6.023 1.00 62.34 C ATOM 34 CD1 PHE A 3 0.137 0.544 -7.207 1.00 64.41 C ATOM 35 CD2 PHE A 3 -0.250 1.780 -5.205 1.00 74.42 C ATOM 36 CE1 PHE A 3 -1.187 0.705 -7.568 1.00 12.02 C ATOM 37 CE2 PHE A 3 -1.576 1.944 -5.560 1.00 61.14 C ATOM 38 CZ PHE A 3 -2.045 1.407 -6.744 1.00 4.14 C ATOM 0 H PHE A 3 1.688 0.111 -3.141 1.00 50.41 H new ATOM 0 HA PHE A 3 2.056 -1.247 -5.742 1.00 12.03 H new ATOM 0 HB2 PHE A 3 2.331 1.670 -4.913 1.00 20.14 H new ATOM 0 HB3 PHE A 3 2.686 1.053 -6.514 1.00 20.14 H new ATOM 0 HD1 PHE A 3 0.804 -0.005 -7.856 1.00 64.41 H new ATOM 0 HD2 PHE A 3 0.112 2.204 -4.280 1.00 74.42 H new ATOM 0 HE1 PHE A 3 -1.550 0.283 -8.493 1.00 12.02 H new ATOM 0 HE2 PHE A 3 -2.245 2.491 -4.913 1.00 61.14 H new ATOM 0 HZ PHE A 3 -3.080 1.536 -7.024 1.00 4.14 H new ATOM 48 N ALA A 4 4.261 -0.580 -3.527 1.00 12.23 N ATOM 49 CA ALA A 4 5.666 -0.704 -3.160 1.00 42.05 C ATOM 50 C ALA A 4 5.895 -1.916 -2.264 1.00 32.11 C ATOM 51 O ALA A 4 6.925 -2.023 -1.597 1.00 41.43 O ATOM 52 CB ALA A 4 6.145 0.564 -2.469 1.00 45.04 C ATOM 0 H ALA A 4 3.627 -0.467 -2.736 1.00 12.23 H new ATOM 0 HA ALA A 4 6.243 -0.847 -4.074 1.00 42.05 H new ATOM 0 HB1 ALA A 4 7.196 0.457 -2.200 1.00 45.04 H new ATOM 0 HB2 ALA A 4 6.027 1.412 -3.143 1.00 45.04 H new ATOM 0 HB3 ALA A 4 5.556 0.732 -1.568 1.00 45.04 H new ATOM 58 N LEU A 5 4.928 -2.827 -2.251 1.00 64.44 N ATOM 59 CA LEU A 5 5.024 -4.033 -1.435 1.00 40.14 C ATOM 60 C LEU A 5 5.932 -5.066 -2.095 1.00 31.12 C ATOM 61 O LEU A 5 6.373 -6.019 -1.452 1.00 5.01 O ATOM 62 CB LEU A 5 3.634 -4.630 -1.208 1.00 2.14 C ATOM 63 CG LEU A 5 3.569 -5.842 -0.278 1.00 35.11 C ATOM 64 CD1 LEU A 5 3.869 -7.120 -1.045 1.00 74.32 C ATOM 65 CD2 LEU A 5 4.537 -5.676 0.884 1.00 13.24 C ATOM 0 H LEU A 5 4.069 -2.754 -2.796 1.00 64.44 H new ATOM 0 HA LEU A 5 5.457 -3.758 -0.473 1.00 40.14 H new ATOM 0 HB2 LEU A 5 2.988 -3.851 -0.803 1.00 2.14 H new ATOM 0 HB3 LEU A 5 3.221 -4.916 -2.175 1.00 2.14 H new ATOM 0 HG LEU A 5 2.558 -5.913 0.124 1.00 35.11 H new ATOM 0 HD11 LEU A 5 3.818 -7.972 -0.367 1.00 74.32 H new ATOM 0 HD12 LEU A 5 3.136 -7.246 -1.842 1.00 74.32 H new ATOM 0 HD13 LEU A 5 4.868 -7.059 -1.477 1.00 74.32 H new ATOM 0 HD21 LEU A 5 4.477 -6.548 1.535 1.00 13.24 H new ATOM 0 HD22 LEU A 5 5.553 -5.579 0.500 1.00 13.24 H new ATOM 0 HD23 LEU A 5 4.276 -4.782 1.450 1.00 13.24 H new ATOM 77 N ILE A 6 6.208 -4.869 -3.380 1.00 31.44 N ATOM 78 CA ILE A 6 7.066 -5.782 -4.125 1.00 20.35 C ATOM 79 C ILE A 6 8.499 -5.738 -3.604 1.00 34.21 C ATOM 80 O ILE A 6 9.090 -6.760 -3.254 1.00 0.32 O ATOM 81 CB ILE A 6 7.068 -5.452 -5.629 1.00 11.12 C ATOM 82 CG1 ILE A 6 5.925 -6.184 -6.335 1.00 65.35 C ATOM 83 CG2 ILE A 6 8.406 -5.822 -6.251 1.00 3.35 C ATOM 84 CD1 ILE A 6 4.634 -6.192 -5.548 1.00 20.00 C ATOM 0 H ILE A 6 5.850 -4.086 -3.926 1.00 31.44 H new ATOM 0 HA ILE A 6 6.660 -6.784 -3.982 1.00 20.35 H new ATOM 0 HB ILE A 6 6.918 -4.379 -5.751 1.00 11.12 H new ATOM 0 HG12 ILE A 6 5.748 -5.716 -7.303 1.00 65.35 H new ATOM 0 HG13 ILE A 6 6.229 -7.213 -6.529 1.00 65.35 H new ATOM 0 HG21 ILE A 6 8.392 -5.583 -7.314 1.00 3.35 H new ATOM 0 HG22 ILE A 6 9.202 -5.259 -5.763 1.00 3.35 H new ATOM 0 HG23 ILE A 6 8.585 -6.889 -6.122 1.00 3.35 H new ATOM 0 HD11 ILE A 6 3.869 -6.728 -6.110 1.00 20.00 H new ATOM 0 HD12 ILE A 6 4.795 -6.687 -4.590 1.00 20.00 H new ATOM 0 HD13 ILE A 6 4.306 -5.167 -5.376 1.00 20.00 H new ATOM 96 N PRO A 7 9.071 -4.526 -3.549 1.00 62.52 N ATOM 97 CA PRO A 7 10.441 -4.319 -3.070 1.00 60.11 C ATOM 98 C PRO A 7 10.573 -4.557 -1.570 1.00 34.03 C ATOM 99 O PRO A 7 11.651 -4.884 -1.074 1.00 63.35 O ATOM 100 CB PRO A 7 10.715 -2.851 -3.405 1.00 4.22 C ATOM 101 CG PRO A 7 9.370 -2.213 -3.440 1.00 52.51 C ATOM 102 CD PRO A 7 8.425 -3.265 -3.950 1.00 63.44 C ATOM 0 HA PRO A 7 11.143 -5.014 -3.530 1.00 60.11 H new ATOM 0 HB2 PRO A 7 11.354 -2.386 -2.654 1.00 4.22 H new ATOM 0 HB3 PRO A 7 11.225 -2.752 -4.363 1.00 4.22 H new ATOM 0 HG2 PRO A 7 9.075 -1.871 -2.448 1.00 52.51 H new ATOM 0 HG3 PRO A 7 9.370 -1.339 -4.092 1.00 52.51 H new ATOM 0 HD2 PRO A 7 7.434 -3.163 -3.508 1.00 63.44 H new ATOM 0 HD3 PRO A 7 8.300 -3.203 -5.031 1.00 63.44 H new ATOM 110 N LYS A 8 9.468 -4.391 -0.850 1.00 21.20 N ATOM 111 CA LYS A 8 9.459 -4.589 0.595 1.00 75.55 C ATOM 112 C LYS A 8 9.255 -6.061 0.940 1.00 23.14 C ATOM 113 O LYS A 8 9.609 -6.506 2.033 1.00 61.03 O ATOM 114 CB LYS A 8 8.356 -3.746 1.238 1.00 34.35 C ATOM 115 CG LYS A 8 7.873 -4.291 2.572 1.00 63.44 C ATOM 116 CD LYS A 8 8.964 -4.228 3.628 1.00 41.14 C ATOM 117 CE LYS A 8 9.117 -2.822 4.187 1.00 42.32 C ATOM 118 NZ LYS A 8 10.225 -2.737 5.178 1.00 43.40 N ATOM 0 H LYS A 8 8.567 -4.120 -1.244 1.00 21.20 H new ATOM 0 HA LYS A 8 10.425 -4.272 0.987 1.00 75.55 H new ATOM 0 HB2 LYS A 8 8.724 -2.730 1.382 1.00 34.35 H new ATOM 0 HB3 LYS A 8 7.511 -3.685 0.553 1.00 34.35 H new ATOM 0 HG2 LYS A 8 7.007 -3.720 2.907 1.00 63.44 H new ATOM 0 HG3 LYS A 8 7.545 -5.323 2.447 1.00 63.44 H new ATOM 0 HD2 LYS A 8 8.729 -4.919 4.437 1.00 41.14 H new ATOM 0 HD3 LYS A 8 9.910 -4.554 3.195 1.00 41.14 H new ATOM 0 HE2 LYS A 8 9.306 -2.125 3.370 1.00 42.32 H new ATOM 0 HE3 LYS A 8 8.183 -2.515 4.659 1.00 42.32 H new ATOM 0 HZ1 LYS A 8 10.297 -1.763 5.536 1.00 43.40 H new ATOM 0 HZ2 LYS A 8 10.033 -3.383 5.970 1.00 43.40 H new ATOM 0 HZ3 LYS A 8 11.120 -3.005 4.722 1.00 43.40 H new ATOM 132 N ILE A 9 8.685 -6.811 0.003 1.00 24.13 N ATOM 133 CA ILE A 9 8.438 -8.233 0.209 1.00 3.20 C ATOM 134 C ILE A 9 9.739 -8.984 0.473 1.00 33.21 C ATOM 135 O ILE A 9 9.779 -9.908 1.286 1.00 3.25 O ATOM 136 CB ILE A 9 7.732 -8.863 -1.006 1.00 31.12 C ATOM 137 CG1 ILE A 9 6.630 -9.819 -0.543 1.00 43.15 C ATOM 138 CG2 ILE A 9 8.738 -9.591 -1.885 1.00 21.15 C ATOM 139 CD1 ILE A 9 7.154 -11.038 0.183 1.00 72.11 C ATOM 0 H ILE A 9 8.386 -6.458 -0.906 1.00 24.13 H new ATOM 0 HA ILE A 9 7.789 -8.318 1.081 1.00 3.20 H new ATOM 0 HB ILE A 9 7.274 -8.068 -1.595 1.00 31.12 H new ATOM 0 HG12 ILE A 9 5.946 -9.281 0.113 1.00 43.15 H new ATOM 0 HG13 ILE A 9 6.053 -10.142 -1.409 1.00 43.15 H new ATOM 0 HG21 ILE A 9 8.223 -10.031 -2.739 1.00 21.15 H new ATOM 0 HG22 ILE A 9 9.490 -8.886 -2.238 1.00 21.15 H new ATOM 0 HG23 ILE A 9 9.222 -10.379 -1.308 1.00 21.15 H new ATOM 0 HD11 ILE A 9 6.318 -11.671 0.482 1.00 72.11 H new ATOM 0 HD12 ILE A 9 7.815 -11.599 -0.478 1.00 72.11 H new ATOM 0 HD13 ILE A 9 7.707 -10.724 1.069 1.00 72.11 H new ATOM 151 N ILE A 10 10.799 -8.581 -0.218 1.00 44.11 N ATOM 152 CA ILE A 10 12.102 -9.214 -0.056 1.00 21.30 C ATOM 153 C ILE A 10 12.960 -8.457 0.953 1.00 74.44 C ATOM 154 O ILE A 10 13.908 -9.007 1.513 1.00 71.02 O ATOM 155 CB ILE A 10 12.858 -9.298 -1.395 1.00 41.22 C ATOM 156 CG1 ILE A 10 12.209 -10.341 -2.308 1.00 5.23 C ATOM 157 CG2 ILE A 10 14.323 -9.632 -1.157 1.00 31.54 C ATOM 158 CD1 ILE A 10 11.971 -11.672 -1.630 1.00 14.22 C ATOM 0 H ILE A 10 10.782 -7.819 -0.896 1.00 44.11 H new ATOM 0 HA ILE A 10 11.918 -10.223 0.312 1.00 21.30 H new ATOM 0 HB ILE A 10 12.803 -8.327 -1.888 1.00 41.22 H new ATOM 0 HG12 ILE A 10 11.258 -9.952 -2.672 1.00 5.23 H new ATOM 0 HG13 ILE A 10 12.845 -10.495 -3.180 1.00 5.23 H new ATOM 0 HG21 ILE A 10 14.843 -9.688 -2.113 1.00 31.54 H new ATOM 0 HG22 ILE A 10 14.778 -8.856 -0.541 1.00 31.54 H new ATOM 0 HG23 ILE A 10 14.399 -10.592 -0.646 1.00 31.54 H new ATOM 0 HD11 ILE A 10 11.509 -12.362 -2.336 1.00 14.22 H new ATOM 0 HD12 ILE A 10 12.922 -12.083 -1.290 1.00 14.22 H new ATOM 0 HD13 ILE A 10 11.310 -11.532 -0.774 1.00 14.22 H new ATOM 170 N SER A 11 12.618 -7.193 1.180 1.00 24.15 N ATOM 171 CA SER A 11 13.358 -6.359 2.121 1.00 61.24 C ATOM 172 C SER A 11 13.518 -7.065 3.464 1.00 62.45 C ATOM 173 O SER A 11 14.553 -6.948 4.119 1.00 22.24 O ATOM 174 CB SER A 11 12.645 -5.020 2.318 1.00 60.15 C ATOM 175 OG SER A 11 13.023 -4.417 3.543 1.00 55.41 O ATOM 0 H SER A 11 11.834 -6.724 0.726 1.00 24.15 H new ATOM 0 HA SER A 11 14.349 -6.177 1.705 1.00 61.24 H new ATOM 0 HB2 SER A 11 12.884 -4.352 1.491 1.00 60.15 H new ATOM 0 HB3 SER A 11 11.566 -5.173 2.302 1.00 60.15 H new ATOM 0 HG SER A 11 12.684 -3.498 3.573 1.00 55.41 H new ATOM 181 N SER A 12 12.485 -7.799 3.866 1.00 4.22 N ATOM 182 CA SER A 12 12.508 -8.521 5.132 1.00 24.55 C ATOM 183 C SER A 12 13.023 -9.944 4.937 1.00 74.54 C ATOM 184 O SER A 12 14.145 -10.283 5.311 1.00 24.32 O ATOM 185 CB SER A 12 11.110 -8.553 5.751 1.00 33.15 C ATOM 186 OG SER A 12 10.971 -7.556 6.748 1.00 15.35 O ATOM 0 H SER A 12 11.622 -7.909 3.333 1.00 4.22 H new ATOM 0 HA SER A 12 13.185 -7.998 5.808 1.00 24.55 H new ATOM 0 HB2 SER A 12 10.361 -8.401 4.974 1.00 33.15 H new ATOM 0 HB3 SER A 12 10.924 -9.535 6.186 1.00 33.15 H new ATOM 0 HG SER A 12 10.068 -7.596 7.127 1.00 15.35 H new ATOM 192 N PRO A 13 12.182 -10.799 4.335 1.00 13.10 N ATOM 193 CA PRO A 13 12.528 -12.199 4.075 1.00 62.24 C ATOM 194 C PRO A 13 13.598 -12.341 2.998 1.00 43.04 C ATOM 195 O PRO A 13 14.133 -11.347 2.504 1.00 14.21 O ATOM 196 CB PRO A 13 11.207 -12.809 3.599 1.00 21.02 C ATOM 197 CG PRO A 13 10.440 -11.661 3.040 1.00 35.21 C ATOM 198 CD PRO A 13 10.828 -10.464 3.862 1.00 0.52 C ATOM 0 HA PRO A 13 12.945 -12.686 4.957 1.00 62.24 H new ATOM 0 HB2 PRO A 13 11.375 -13.578 2.845 1.00 21.02 H new ATOM 0 HB3 PRO A 13 10.670 -13.281 4.421 1.00 21.02 H new ATOM 0 HG2 PRO A 13 10.680 -11.506 1.988 1.00 35.21 H new ATOM 0 HG3 PRO A 13 9.367 -11.843 3.098 1.00 35.21 H new ATOM 0 HD2 PRO A 13 10.825 -9.550 3.268 1.00 0.52 H new ATOM 0 HD3 PRO A 13 10.140 -10.307 4.692 1.00 0.52 H new ATOM 206 N LEU A 14 13.907 -13.582 2.637 1.00 40.43 N ATOM 207 CA LEU A 14 14.914 -13.854 1.617 1.00 51.53 C ATOM 208 C LEU A 14 14.406 -14.882 0.611 1.00 4.10 C ATOM 209 O LEU A 14 15.163 -15.732 0.141 1.00 32.34 O ATOM 210 CB LEU A 14 16.205 -14.353 2.267 1.00 21.51 C ATOM 211 CG LEU A 14 16.050 -15.486 3.283 1.00 1.52 C ATOM 212 CD1 LEU A 14 15.763 -16.801 2.577 1.00 73.33 C ATOM 213 CD2 LEU A 14 17.298 -15.603 4.146 1.00 43.34 C ATOM 0 H LEU A 14 13.475 -14.416 3.035 1.00 40.43 H new ATOM 0 HA LEU A 14 15.118 -12.924 1.086 1.00 51.53 H new ATOM 0 HB2 LEU A 14 16.879 -14.688 1.479 1.00 21.51 H new ATOM 0 HB3 LEU A 14 16.688 -13.511 2.763 1.00 21.51 H new ATOM 0 HG LEU A 14 15.205 -15.254 3.931 1.00 1.52 H new ATOM 0 HD11 LEU A 14 15.656 -17.595 3.316 1.00 73.33 H new ATOM 0 HD12 LEU A 14 14.840 -16.712 2.004 1.00 73.33 H new ATOM 0 HD13 LEU A 14 16.587 -17.040 1.904 1.00 73.33 H new ATOM 0 HD21 LEU A 14 17.170 -16.414 4.863 1.00 43.34 H new ATOM 0 HD22 LEU A 14 18.160 -15.812 3.513 1.00 43.34 H new ATOM 0 HD23 LEU A 14 17.459 -14.667 4.682 1.00 43.34 H new ATOM 225 N PHE A 15 13.121 -14.797 0.283 1.00 44.10 N ATOM 226 CA PHE A 15 12.513 -15.719 -0.668 1.00 74.43 C ATOM 227 C PHE A 15 12.718 -15.237 -2.101 1.00 63.13 C ATOM 228 O PHE A 15 12.170 -15.806 -3.045 1.00 71.33 O ATOM 229 CB PHE A 15 11.018 -15.871 -0.379 1.00 12.01 C ATOM 230 CG PHE A 15 10.138 -15.343 -1.476 1.00 62.20 C ATOM 231 CD1 PHE A 15 9.804 -13.999 -1.528 1.00 65.44 C ATOM 232 CD2 PHE A 15 9.646 -16.191 -2.455 1.00 54.42 C ATOM 233 CE1 PHE A 15 8.995 -13.511 -2.536 1.00 74.55 C ATOM 234 CE2 PHE A 15 8.836 -15.708 -3.466 1.00 74.31 C ATOM 235 CZ PHE A 15 8.511 -14.367 -3.507 1.00 54.42 C ATOM 0 H PHE A 15 12.481 -14.099 0.662 1.00 44.10 H new ATOM 0 HA PHE A 15 12.999 -16.688 -0.556 1.00 74.43 H new ATOM 0 HB2 PHE A 15 10.792 -16.925 -0.219 1.00 12.01 H new ATOM 0 HB3 PHE A 15 10.781 -15.350 0.549 1.00 12.01 H new ATOM 0 HD1 PHE A 15 10.180 -13.326 -0.772 1.00 65.44 H new ATOM 0 HD2 PHE A 15 9.898 -17.241 -2.428 1.00 54.42 H new ATOM 0 HE1 PHE A 15 8.741 -12.462 -2.565 1.00 74.55 H new ATOM 0 HE2 PHE A 15 8.458 -16.379 -4.223 1.00 74.31 H new ATOM 0 HZ PHE A 15 7.880 -13.987 -4.297 1.00 54.42 H new ATOM 245 N LYS A 16 13.512 -14.183 -2.256 1.00 42.01 N ATOM 246 CA LYS A 16 13.793 -13.622 -3.573 1.00 34.44 C ATOM 247 C LYS A 16 14.056 -14.728 -4.590 1.00 22.12 C ATOM 248 O LYS A 16 13.763 -14.578 -5.776 1.00 53.24 O ATOM 249 CB LYS A 16 14.997 -12.681 -3.503 1.00 22.11 C ATOM 250 CG LYS A 16 16.329 -13.404 -3.401 1.00 20.21 C ATOM 251 CD LYS A 16 16.502 -14.066 -2.044 1.00 53.00 C ATOM 252 CE LYS A 16 17.915 -14.596 -1.858 1.00 43.22 C ATOM 253 NZ LYS A 16 18.840 -13.544 -1.351 1.00 73.12 N ATOM 0 H LYS A 16 13.973 -13.699 -1.485 1.00 42.01 H new ATOM 0 HA LYS A 16 12.918 -13.058 -3.895 1.00 34.44 H new ATOM 0 HB2 LYS A 16 15.004 -12.047 -4.390 1.00 22.11 H new ATOM 0 HB3 LYS A 16 14.883 -12.023 -2.642 1.00 22.11 H new ATOM 0 HG2 LYS A 16 16.396 -14.158 -4.186 1.00 20.21 H new ATOM 0 HG3 LYS A 16 17.142 -12.697 -3.568 1.00 20.21 H new ATOM 0 HD2 LYS A 16 16.275 -13.348 -1.256 1.00 53.00 H new ATOM 0 HD3 LYS A 16 15.789 -14.885 -1.944 1.00 53.00 H new ATOM 0 HE2 LYS A 16 17.900 -15.433 -1.160 1.00 43.22 H new ATOM 0 HE3 LYS A 16 18.287 -14.980 -2.808 1.00 43.22 H new ATOM 0 HZ1 LYS A 16 19.793 -13.945 -1.238 1.00 73.12 H new ATOM 0 HZ2 LYS A 16 18.874 -12.756 -2.029 1.00 73.12 H new ATOM 0 HZ3 LYS A 16 18.499 -13.196 -0.432 1.00 73.12 H new ATOM 267 N THR A 17 14.611 -15.840 -4.118 1.00 32.41 N ATOM 268 CA THR A 17 14.913 -16.971 -4.986 1.00 65.30 C ATOM 269 C THR A 17 13.648 -17.522 -5.633 1.00 32.23 C ATOM 270 O THR A 17 13.633 -17.837 -6.824 1.00 10.35 O ATOM 271 CB THR A 17 15.615 -18.103 -4.211 1.00 15.33 C ATOM 272 OG1 THR A 17 16.240 -19.009 -5.126 1.00 22.11 O ATOM 273 CG2 THR A 17 14.622 -18.858 -3.340 1.00 73.01 C ATOM 0 H THR A 17 14.860 -15.981 -3.139 1.00 32.41 H new ATOM 0 HA THR A 17 15.583 -16.602 -5.762 1.00 65.30 H new ATOM 0 HB THR A 17 16.374 -17.657 -3.568 1.00 15.33 H new ATOM 0 HG1 THR A 17 16.685 -19.724 -4.625 1.00 22.11 H new ATOM 0 HG21 THR A 17 15.140 -19.652 -2.802 1.00 73.01 H new ATOM 0 HG22 THR A 17 14.170 -18.171 -2.625 1.00 73.01 H new ATOM 0 HG23 THR A 17 13.844 -19.292 -3.968 1.00 73.01 H new ATOM 281 N LEU A 18 12.587 -17.636 -4.842 1.00 34.42 N ATOM 282 CA LEU A 18 11.314 -18.149 -5.338 1.00 22.11 C ATOM 283 C LEU A 18 10.478 -17.030 -5.951 1.00 31.33 C ATOM 284 O LEU A 18 9.538 -17.285 -6.705 1.00 14.14 O ATOM 285 CB LEU A 18 10.536 -18.821 -4.205 1.00 61.13 C ATOM 286 CG LEU A 18 10.218 -20.304 -4.397 1.00 63.41 C ATOM 287 CD1 LEU A 18 10.407 -21.064 -3.093 1.00 42.20 C ATOM 288 CD2 LEU A 18 8.800 -20.483 -4.920 1.00 3.13 C ATOM 0 H LEU A 18 12.583 -17.380 -3.855 1.00 34.42 H new ATOM 0 HA LEU A 18 11.524 -18.886 -6.113 1.00 22.11 H new ATOM 0 HB2 LEU A 18 11.106 -18.709 -3.283 1.00 61.13 H new ATOM 0 HB3 LEU A 18 9.598 -18.284 -4.067 1.00 61.13 H new ATOM 0 HG LEU A 18 10.910 -20.711 -5.135 1.00 63.41 H new ATOM 0 HD11 LEU A 18 10.176 -22.118 -3.249 1.00 42.20 H new ATOM 0 HD12 LEU A 18 11.440 -20.964 -2.760 1.00 42.20 H new ATOM 0 HD13 LEU A 18 9.740 -20.655 -2.334 1.00 42.20 H new ATOM 0 HD21 LEU A 18 8.592 -21.545 -5.050 1.00 3.13 H new ATOM 0 HD22 LEU A 18 8.093 -20.059 -4.207 1.00 3.13 H new ATOM 0 HD23 LEU A 18 8.698 -19.973 -5.878 1.00 3.13 H new ATOM 300 N LEU A 19 10.827 -15.791 -5.624 1.00 44.02 N ATOM 301 CA LEU A 19 10.111 -14.632 -6.144 1.00 55.33 C ATOM 302 C LEU A 19 10.080 -14.649 -7.669 1.00 65.23 C ATOM 303 O LEU A 19 9.053 -14.360 -8.283 1.00 64.32 O ATOM 304 CB LEU A 19 10.764 -13.340 -5.651 1.00 11.34 C ATOM 305 CG LEU A 19 9.880 -12.092 -5.666 1.00 32.22 C ATOM 306 CD1 LEU A 19 10.303 -11.125 -4.571 1.00 54.11 C ATOM 307 CD2 LEU A 19 9.935 -11.416 -7.028 1.00 31.10 C ATOM 0 H LEU A 19 11.602 -15.563 -5.001 1.00 44.02 H new ATOM 0 HA LEU A 19 9.085 -14.676 -5.778 1.00 55.33 H new ATOM 0 HB2 LEU A 19 11.115 -13.500 -4.631 1.00 11.34 H new ATOM 0 HB3 LEU A 19 11.644 -13.145 -6.264 1.00 11.34 H new ATOM 0 HG LEU A 19 8.851 -12.397 -5.475 1.00 32.22 H new ATOM 0 HD11 LEU A 19 9.663 -10.243 -4.597 1.00 54.11 H new ATOM 0 HD12 LEU A 19 10.211 -11.612 -3.600 1.00 54.11 H new ATOM 0 HD13 LEU A 19 11.339 -10.826 -4.730 1.00 54.11 H new ATOM 0 HD21 LEU A 19 9.300 -10.530 -7.020 1.00 31.10 H new ATOM 0 HD22 LEU A 19 10.962 -11.125 -7.248 1.00 31.10 H new ATOM 0 HD23 LEU A 19 9.582 -12.108 -7.792 1.00 31.10 H new