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 150:sc= -0.866 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 1.018 -0.546 -1.824 1.00 0.40 N ATOM 9 CA PHE A 2 0.620 -1.582 -2.769 1.00 53.14 C ATOM 10 C PHE A 2 1.487 -1.536 -4.024 1.00 55.43 C ATOM 11 O PHE A 2 1.491 -2.472 -4.824 1.00 43.41 O ATOM 12 CB PHE A 2 -0.854 -1.418 -3.147 1.00 41.15 C ATOM 13 CG PHE A 2 -1.736 -2.507 -2.607 1.00 12.41 C ATOM 14 CD1 PHE A 2 -1.886 -2.681 -1.240 1.00 50.54 C ATOM 15 CD2 PHE A 2 -2.416 -3.356 -3.465 1.00 11.30 C ATOM 16 CE1 PHE A 2 -2.697 -3.682 -0.740 1.00 64.15 C ATOM 17 CE2 PHE A 2 -3.229 -4.359 -2.971 1.00 4.22 C ATOM 18 CZ PHE A 2 -3.370 -4.521 -1.607 1.00 23.44 C ATOM 0 HA PHE A 2 0.759 -2.550 -2.288 1.00 53.14 H new ATOM 0 HB2 PHE A 2 -1.211 -0.456 -2.778 1.00 41.15 H new ATOM 0 HB3 PHE A 2 -0.942 -1.395 -4.233 1.00 41.15 H new ATOM 0 HD1 PHE A 2 -1.363 -2.027 -0.558 1.00 50.54 H new ATOM 0 HD2 PHE A 2 -2.310 -3.233 -4.533 1.00 11.30 H new ATOM 0 HE1 PHE A 2 -2.805 -3.808 0.327 1.00 64.15 H new ATOM 0 HE2 PHE A 2 -3.753 -5.015 -3.651 1.00 4.22 H new ATOM 0 HZ PHE A 2 -4.006 -5.303 -1.218 1.00 23.44 H new ATOM 28 N PHE A 3 2.219 -0.439 -4.190 1.00 72.12 N ATOM 29 CA PHE A 3 3.089 -0.269 -5.348 1.00 13.40 C ATOM 30 C PHE A 3 4.555 -0.422 -4.954 1.00 31.11 C ATOM 31 O PHE A 3 5.426 -0.575 -5.810 1.00 11.43 O ATOM 32 CB PHE A 3 2.861 1.103 -5.986 1.00 3.52 C ATOM 33 CG PHE A 3 1.471 1.292 -6.522 1.00 41.21 C ATOM 34 CD1 PHE A 3 0.926 0.378 -7.409 1.00 22.42 C ATOM 35 CD2 PHE A 3 0.709 2.385 -6.140 1.00 23.32 C ATOM 36 CE1 PHE A 3 -0.353 0.548 -7.904 1.00 10.11 C ATOM 37 CE2 PHE A 3 -0.570 2.560 -6.631 1.00 54.22 C ATOM 38 CZ PHE A 3 -1.102 1.642 -7.515 1.00 62.52 C ATOM 0 H PHE A 3 2.227 0.345 -3.538 1.00 72.12 H new ATOM 0 HA PHE A 3 2.843 -1.045 -6.073 1.00 13.40 H new ATOM 0 HB2 PHE A 3 3.065 1.877 -5.246 1.00 3.52 H new ATOM 0 HB3 PHE A 3 3.576 1.241 -6.797 1.00 3.52 H new ATOM 0 HD1 PHE A 3 1.508 -0.478 -7.717 1.00 22.42 H new ATOM 0 HD2 PHE A 3 1.120 3.108 -5.451 1.00 23.32 H new ATOM 0 HE1 PHE A 3 -0.766 -0.173 -8.594 1.00 10.11 H new ATOM 0 HE2 PHE A 3 -1.154 3.415 -6.324 1.00 54.22 H new ATOM 0 HZ PHE A 3 -2.101 1.779 -7.901 1.00 62.52 H new ATOM 48 N ALA A 4 4.819 -0.380 -3.652 1.00 50.21 N ATOM 49 CA ALA A 4 6.178 -0.515 -3.144 1.00 23.53 C ATOM 50 C ALA A 4 6.302 -1.725 -2.224 1.00 22.41 C ATOM 51 O ALA A 4 7.260 -1.840 -1.457 1.00 73.25 O ATOM 52 CB ALA A 4 6.597 0.751 -2.412 1.00 51.20 C ATOM 0 H ALA A 4 4.109 -0.254 -2.930 1.00 50.21 H new ATOM 0 HA ALA A 4 6.843 -0.667 -3.994 1.00 23.53 H new ATOM 0 HB1 ALA A 4 7.614 0.635 -2.038 1.00 51.20 H new ATOM 0 HB2 ALA A 4 6.556 1.598 -3.097 1.00 51.20 H new ATOM 0 HB3 ALA A 4 5.921 0.928 -1.576 1.00 51.20 H new ATOM 58 N LEU A 5 5.329 -2.626 -2.304 1.00 15.41 N ATOM 59 CA LEU A 5 5.328 -3.828 -1.478 1.00 2.24 C ATOM 60 C LEU A 5 6.269 -4.883 -2.051 1.00 75.01 C ATOM 61 O LEU A 5 6.630 -5.843 -1.369 1.00 41.43 O ATOM 62 CB LEU A 5 3.912 -4.395 -1.369 1.00 31.41 C ATOM 63 CG LEU A 5 3.741 -5.601 -0.444 1.00 0.22 C ATOM 64 CD1 LEU A 5 4.079 -6.889 -1.178 1.00 25.13 C ATOM 65 CD2 LEU A 5 4.609 -5.448 0.797 1.00 34.00 C ATOM 0 H LEU A 5 4.530 -2.547 -2.933 1.00 15.41 H new ATOM 0 HA LEU A 5 5.680 -3.556 -0.483 1.00 2.24 H new ATOM 0 HB2 LEU A 5 3.250 -3.601 -1.024 1.00 31.41 H new ATOM 0 HB3 LEU A 5 3.578 -4.678 -2.367 1.00 31.41 H new ATOM 0 HG LEU A 5 2.698 -5.649 -0.130 1.00 0.22 H new ATOM 0 HD11 LEU A 5 3.952 -7.736 -0.504 1.00 25.13 H new ATOM 0 HD12 LEU A 5 3.415 -7.004 -2.035 1.00 25.13 H new ATOM 0 HD13 LEU A 5 5.113 -6.851 -1.522 1.00 25.13 H new ATOM 0 HD21 LEU A 5 4.475 -6.315 1.444 1.00 34.00 H new ATOM 0 HD22 LEU A 5 5.656 -5.374 0.502 1.00 34.00 H new ATOM 0 HD23 LEU A 5 4.319 -4.545 1.335 1.00 34.00 H new ATOM 77 N ILE A 6 6.662 -4.698 -3.307 1.00 2.44 N ATOM 78 CA ILE A 6 7.563 -5.632 -3.970 1.00 2.20 C ATOM 79 C ILE A 6 8.934 -5.641 -3.303 1.00 4.21 C ATOM 80 O ILE A 6 9.455 -6.686 -2.912 1.00 43.22 O ATOM 81 CB ILE A 6 7.733 -5.287 -5.462 1.00 33.45 C ATOM 82 CG1 ILE A 6 6.648 -5.976 -6.293 1.00 24.12 C ATOM 83 CG2 ILE A 6 9.117 -5.694 -5.945 1.00 33.10 C ATOM 84 CD1 ILE A 6 5.286 -5.967 -5.635 1.00 61.33 C ATOM 0 H ILE A 6 6.371 -3.910 -3.885 1.00 2.44 H new ATOM 0 HA ILE A 6 7.113 -6.621 -3.883 1.00 2.20 H new ATOM 0 HB ILE A 6 7.629 -4.209 -5.586 1.00 33.45 H new ATOM 0 HG12 ILE A 6 6.577 -5.484 -7.263 1.00 24.12 H new ATOM 0 HG13 ILE A 6 6.945 -7.008 -6.480 1.00 24.12 H new ATOM 0 HG21 ILE A 6 9.222 -5.444 -7.001 1.00 33.10 H new ATOM 0 HG22 ILE A 6 9.874 -5.162 -5.369 1.00 33.10 H new ATOM 0 HG23 ILE A 6 9.248 -6.768 -5.812 1.00 33.10 H new ATOM 0 HD11 ILE A 6 4.567 -6.472 -6.280 1.00 61.33 H new ATOM 0 HD12 ILE A 6 5.341 -6.485 -4.678 1.00 61.33 H new ATOM 0 HD13 ILE A 6 4.967 -4.937 -5.473 1.00 61.33 H new ATOM 96 N PRO A 7 9.534 -4.449 -3.167 1.00 10.24 N ATOM 97 CA PRO A 7 10.852 -4.292 -2.544 1.00 71.12 C ATOM 98 C PRO A 7 10.819 -4.557 -1.043 1.00 1.01 C ATOM 99 O PRO A 7 11.832 -4.918 -0.443 1.00 71.11 O ATOM 100 CB PRO A 7 11.203 -2.828 -2.821 1.00 64.34 C ATOM 101 CG PRO A 7 9.888 -2.147 -2.984 1.00 64.44 C ATOM 102 CD PRO A 7 8.971 -3.162 -3.609 1.00 63.03 C ATOM 0 HA PRO A 7 11.578 -5.001 -2.942 1.00 71.12 H new ATOM 0 HB2 PRO A 7 11.774 -2.395 -1.999 1.00 64.34 H new ATOM 0 HB3 PRO A 7 11.813 -2.730 -3.719 1.00 64.34 H new ATOM 0 HG2 PRO A 7 9.501 -1.811 -2.022 1.00 64.44 H new ATOM 0 HG3 PRO A 7 9.981 -1.264 -3.616 1.00 64.44 H new ATOM 0 HD2 PRO A 7 7.942 -3.036 -3.271 1.00 63.03 H new ATOM 0 HD3 PRO A 7 8.962 -3.080 -4.696 1.00 63.03 H new ATOM 110 N LYS A 8 9.649 -4.376 -0.440 1.00 52.23 N ATOM 111 CA LYS A 8 9.483 -4.597 0.991 1.00 14.23 C ATOM 112 C LYS A 8 9.221 -6.070 1.288 1.00 64.12 C ATOM 113 O LYS A 8 9.446 -6.537 2.405 1.00 63.23 O ATOM 114 CB LYS A 8 8.330 -3.745 1.529 1.00 23.32 C ATOM 115 CG LYS A 8 7.677 -4.322 2.773 1.00 1.03 C ATOM 116 CD LYS A 8 8.622 -4.295 3.963 1.00 63.43 C ATOM 117 CE LYS A 8 8.712 -2.905 4.572 1.00 3.21 C ATOM 118 NZ LYS A 8 9.705 -2.848 5.681 1.00 33.40 N ATOM 0 H LYS A 8 8.801 -4.076 -0.921 1.00 52.23 H new ATOM 0 HA LYS A 8 10.408 -4.303 1.488 1.00 14.23 H new ATOM 0 HB2 LYS A 8 8.702 -2.746 1.754 1.00 23.32 H new ATOM 0 HB3 LYS A 8 7.575 -3.636 0.750 1.00 23.32 H new ATOM 0 HG2 LYS A 8 6.777 -3.754 3.009 1.00 1.03 H new ATOM 0 HG3 LYS A 8 7.365 -5.348 2.578 1.00 1.03 H new ATOM 0 HD2 LYS A 8 8.278 -5.002 4.718 1.00 63.43 H new ATOM 0 HD3 LYS A 8 9.614 -4.621 3.649 1.00 63.43 H new ATOM 0 HE2 LYS A 8 8.989 -2.187 3.800 1.00 3.21 H new ATOM 0 HE3 LYS A 8 7.732 -2.608 4.946 1.00 3.21 H new ATOM 0 HZ1 LYS A 8 9.737 -1.884 6.070 1.00 33.40 H new ATOM 0 HZ2 LYS A 8 9.428 -3.514 6.430 1.00 33.40 H new ATOM 0 HZ3 LYS A 8 10.645 -3.106 5.319 1.00 33.40 H new ATOM 132 N ILE A 9 8.747 -6.796 0.281 1.00 22.42 N ATOM 133 CA ILE A 9 8.459 -8.217 0.434 1.00 15.25 C ATOM 134 C ILE A 9 9.735 -9.013 0.684 1.00 34.34 C ATOM 135 O ILE A 9 9.741 -9.966 1.464 1.00 33.41 O ATOM 136 CB ILE A 9 7.748 -8.784 -0.808 1.00 72.25 C ATOM 137 CG1 ILE A 9 6.583 -9.684 -0.391 1.00 12.24 C ATOM 138 CG2 ILE A 9 8.732 -9.553 -1.677 1.00 45.30 C ATOM 139 CD1 ILE A 9 7.022 -10.982 0.249 1.00 35.41 C ATOM 0 H ILE A 9 8.554 -6.424 -0.649 1.00 22.42 H new ATOM 0 HA ILE A 9 7.799 -8.314 1.296 1.00 15.25 H new ATOM 0 HB ILE A 9 7.350 -7.953 -1.390 1.00 72.25 H new ATOM 0 HG12 ILE A 9 5.947 -9.141 0.308 1.00 12.24 H new ATOM 0 HG13 ILE A 9 5.975 -9.908 -1.268 1.00 12.24 H new ATOM 0 HG21 ILE A 9 8.214 -9.948 -2.551 1.00 45.30 H new ATOM 0 HG22 ILE A 9 9.531 -8.886 -1.999 1.00 45.30 H new ATOM 0 HG23 ILE A 9 9.156 -10.377 -1.104 1.00 45.30 H new ATOM 0 HD11 ILE A 9 6.145 -11.570 0.519 1.00 35.41 H new ATOM 0 HD12 ILE A 9 7.634 -11.546 -0.455 1.00 35.41 H new ATOM 0 HD13 ILE A 9 7.605 -10.767 1.145 1.00 35.41 H new ATOM 151 N ILE A 10 10.814 -8.615 0.019 1.00 32.23 N ATOM 152 CA ILE A 10 12.097 -9.290 0.172 1.00 73.13 C ATOM 153 C ILE A 10 12.961 -8.597 1.219 1.00 5.01 C ATOM 154 O ILE A 10 13.885 -9.195 1.771 1.00 34.35 O ATOM 155 CB ILE A 10 12.867 -9.342 -1.161 1.00 21.41 C ATOM 156 CG1 ILE A 10 12.196 -10.323 -2.125 1.00 21.02 C ATOM 157 CG2 ILE A 10 14.317 -9.737 -0.919 1.00 54.45 C ATOM 158 CD1 ILE A 10 11.887 -11.667 -1.502 1.00 43.43 C ATOM 0 H ILE A 10 10.826 -7.829 -0.631 1.00 32.23 H new ATOM 0 HA ILE A 10 11.882 -10.308 0.498 1.00 73.13 H new ATOM 0 HB ILE A 10 12.851 -8.350 -1.612 1.00 21.41 H new ATOM 0 HG12 ILE A 10 11.270 -9.881 -2.494 1.00 21.02 H new ATOM 0 HG13 ILE A 10 12.844 -10.472 -2.988 1.00 21.02 H new ATOM 0 HG21 ILE A 10 14.849 -9.770 -1.870 1.00 54.45 H new ATOM 0 HG22 ILE A 10 14.789 -9.005 -0.264 1.00 54.45 H new ATOM 0 HG23 ILE A 10 14.353 -10.720 -0.449 1.00 54.45 H new ATOM 0 HD11 ILE A 10 11.413 -12.311 -2.243 1.00 43.43 H new ATOM 0 HD12 ILE A 10 12.812 -12.130 -1.158 1.00 43.43 H new ATOM 0 HD13 ILE A 10 11.213 -11.530 -0.656 1.00 43.43 H new ATOM 170 N SER A 11 12.655 -7.332 1.489 1.00 71.12 N ATOM 171 CA SER A 11 13.405 -6.556 2.469 1.00 3.01 C ATOM 172 C SER A 11 13.522 -7.314 3.788 1.00 61.01 C ATOM 173 O SER A 11 14.551 -7.256 4.461 1.00 63.42 O ATOM 174 CB SER A 11 12.731 -5.203 2.704 1.00 43.34 C ATOM 175 OG SER A 11 11.771 -5.284 3.743 1.00 62.43 O ATOM 0 H SER A 11 11.892 -6.823 1.042 1.00 71.12 H new ATOM 0 HA SER A 11 14.408 -6.391 2.074 1.00 3.01 H new ATOM 0 HB2 SER A 11 13.484 -4.457 2.958 1.00 43.34 H new ATOM 0 HB3 SER A 11 12.249 -4.869 1.785 1.00 43.34 H new ATOM 0 HG SER A 11 11.708 -4.418 4.198 1.00 62.43 H new ATOM 181 N SER A 12 12.459 -8.025 4.151 1.00 40.40 N ATOM 182 CA SER A 12 12.439 -8.792 5.391 1.00 44.30 C ATOM 183 C SER A 12 12.923 -10.219 5.154 1.00 23.14 C ATOM 184 O SER A 12 14.029 -10.599 5.540 1.00 42.23 O ATOM 185 CB SER A 12 11.028 -8.811 5.981 1.00 2.34 C ATOM 186 OG SER A 12 10.893 -7.847 7.012 1.00 63.04 O ATOM 0 H SER A 12 11.600 -8.086 3.604 1.00 40.40 H new ATOM 0 HA SER A 12 13.114 -8.310 6.099 1.00 44.30 H new ATOM 0 HB2 SER A 12 10.299 -8.612 5.195 1.00 2.34 H new ATOM 0 HB3 SER A 12 10.809 -9.803 6.376 1.00 2.34 H new ATOM 0 HG SER A 12 9.982 -7.878 7.372 1.00 63.04 H new ATOM 192 N PRO A 13 12.075 -11.030 4.505 1.00 62.40 N ATOM 193 CA PRO A 13 12.394 -12.429 4.201 1.00 15.33 C ATOM 194 C PRO A 13 13.483 -12.558 3.142 1.00 30.53 C ATOM 195 O PRO A 13 14.055 -11.561 2.700 1.00 24.33 O ATOM 196 CB PRO A 13 11.069 -12.988 3.677 1.00 73.21 C ATOM 197 CG PRO A 13 10.341 -11.802 3.144 1.00 62.51 C ATOM 198 CD PRO A 13 10.741 -10.645 4.017 1.00 54.13 C ATOM 0 HA PRO A 13 12.781 -12.958 5.072 1.00 15.33 H new ATOM 0 HB2 PRO A 13 11.234 -13.734 2.899 1.00 73.21 H new ATOM 0 HB3 PRO A 13 10.503 -13.476 4.471 1.00 73.21 H new ATOM 0 HG2 PRO A 13 10.607 -11.616 2.103 1.00 62.51 H new ATOM 0 HG3 PRO A 13 9.263 -11.960 3.174 1.00 62.51 H new ATOM 0 HD2 PRO A 13 10.773 -9.711 3.456 1.00 54.13 H new ATOM 0 HD3 PRO A 13 10.039 -10.500 4.838 1.00 54.13 H new ATOM 206 N LEU A 14 13.765 -13.792 2.739 1.00 60.24 N ATOM 207 CA LEU A 14 14.786 -14.052 1.730 1.00 64.41 C ATOM 208 C LEU A 14 14.272 -15.024 0.672 1.00 0.41 C ATOM 209 O LEU A 14 15.016 -15.871 0.178 1.00 42.33 O ATOM 210 CB LEU A 14 16.047 -14.617 2.387 1.00 45.35 C ATOM 211 CG LEU A 14 15.839 -15.793 3.341 1.00 75.13 C ATOM 212 CD1 LEU A 14 15.557 -17.069 2.562 1.00 42.32 C ATOM 213 CD2 LEU A 14 17.053 -15.972 4.240 1.00 34.25 C ATOM 0 H LEU A 14 13.301 -14.628 3.095 1.00 60.24 H new ATOM 0 HA LEU A 14 15.028 -13.108 1.242 1.00 64.41 H new ATOM 0 HB2 LEU A 14 16.733 -14.931 1.600 1.00 45.35 H new ATOM 0 HB3 LEU A 14 16.538 -13.813 2.935 1.00 45.35 H new ATOM 0 HG LEU A 14 14.975 -15.577 3.970 1.00 75.13 H new ATOM 0 HD11 LEU A 14 15.412 -17.895 3.258 1.00 42.32 H new ATOM 0 HD12 LEU A 14 14.657 -16.937 1.962 1.00 42.32 H new ATOM 0 HD13 LEU A 14 16.400 -17.290 1.908 1.00 42.32 H new ATOM 0 HD21 LEU A 14 16.887 -16.814 4.912 1.00 34.25 H new ATOM 0 HD22 LEU A 14 17.934 -16.165 3.628 1.00 34.25 H new ATOM 0 HD23 LEU A 14 17.209 -15.066 4.825 1.00 34.25 H new ATOM 225 N PHE A 15 12.995 -14.893 0.328 1.00 62.34 N ATOM 226 CA PHE A 15 12.381 -15.759 -0.673 1.00 2.51 C ATOM 227 C PHE A 15 12.607 -15.210 -2.079 1.00 10.23 C ATOM 228 O PHE A 15 12.056 -15.721 -3.054 1.00 34.15 O ATOM 229 CB PHE A 15 10.882 -15.901 -0.404 1.00 32.14 C ATOM 230 CG PHE A 15 10.020 -15.322 -1.489 1.00 1.10 C ATOM 231 CD1 PHE A 15 9.698 -13.974 -1.491 1.00 71.41 C ATOM 232 CD2 PHE A 15 9.532 -16.125 -2.507 1.00 32.32 C ATOM 233 CE1 PHE A 15 8.905 -13.438 -2.489 1.00 24.14 C ATOM 234 CE2 PHE A 15 8.739 -15.595 -3.507 1.00 44.41 C ATOM 235 CZ PHE A 15 8.425 -14.250 -3.497 1.00 52.34 C ATOM 0 H PHE A 15 12.366 -14.196 0.727 1.00 62.34 H new ATOM 0 HA PHE A 15 12.850 -16.741 -0.605 1.00 2.51 H new ATOM 0 HB2 PHE A 15 10.641 -16.957 -0.285 1.00 32.14 H new ATOM 0 HB3 PHE A 15 10.642 -15.411 0.540 1.00 32.14 H new ATOM 0 HD1 PHE A 15 10.071 -13.335 -0.704 1.00 71.41 H new ATOM 0 HD2 PHE A 15 9.774 -17.177 -2.519 1.00 32.32 H new ATOM 0 HE1 PHE A 15 8.662 -12.386 -2.480 1.00 24.14 H new ATOM 0 HE2 PHE A 15 8.365 -16.232 -4.295 1.00 44.41 H new ATOM 0 HZ PHE A 15 7.805 -13.834 -4.277 1.00 52.34 H new ATOM 245 N LYS A 16 13.422 -14.165 -2.175 1.00 54.54 N ATOM 246 CA LYS A 16 13.723 -13.545 -3.460 1.00 55.25 C ATOM 247 C LYS A 16 13.990 -14.603 -4.526 1.00 21.44 C ATOM 248 O LYS A 16 13.730 -14.388 -5.710 1.00 14.21 O ATOM 249 CB LYS A 16 14.933 -12.618 -3.332 1.00 5.02 C ATOM 250 CG LYS A 16 16.264 -13.328 -3.510 1.00 44.11 C ATOM 251 CD LYS A 16 16.534 -14.301 -2.375 1.00 32.13 C ATOM 252 CE LYS A 16 17.893 -14.053 -1.739 1.00 21.21 C ATOM 253 NZ LYS A 16 19.005 -14.555 -2.593 1.00 51.33 N ATOM 0 H LYS A 16 13.886 -13.730 -1.378 1.00 54.54 H new ATOM 0 HA LYS A 16 12.855 -12.959 -3.764 1.00 55.25 H new ATOM 0 HB2 LYS A 16 14.852 -11.824 -4.074 1.00 5.02 H new ATOM 0 HB3 LYS A 16 14.913 -12.141 -2.352 1.00 5.02 H new ATOM 0 HG2 LYS A 16 16.267 -13.865 -4.459 1.00 44.11 H new ATOM 0 HG3 LYS A 16 17.066 -12.592 -3.558 1.00 44.11 H new ATOM 0 HD2 LYS A 16 15.755 -14.205 -1.619 1.00 32.13 H new ATOM 0 HD3 LYS A 16 16.489 -15.323 -2.752 1.00 32.13 H new ATOM 0 HE2 LYS A 16 18.023 -12.985 -1.565 1.00 21.21 H new ATOM 0 HE3 LYS A 16 17.933 -14.542 -0.766 1.00 21.21 H new ATOM 0 HZ1 LYS A 16 19.914 -14.367 -2.125 1.00 51.33 H new ATOM 0 HZ2 LYS A 16 18.896 -15.579 -2.739 1.00 51.33 H new ATOM 0 HZ3 LYS A 16 18.983 -14.070 -3.513 1.00 51.33 H new ATOM 267 N THR A 17 14.511 -15.749 -4.097 1.00 72.23 N ATOM 268 CA THR A 17 14.813 -16.841 -5.014 1.00 21.21 C ATOM 269 C THR A 17 13.549 -17.352 -5.697 1.00 4.24 C ATOM 270 O THR A 17 13.544 -17.614 -6.900 1.00 42.22 O ATOM 271 CB THR A 17 15.498 -18.013 -4.285 1.00 45.34 C ATOM 272 OG1 THR A 17 16.131 -18.877 -5.235 1.00 65.23 O ATOM 273 CG2 THR A 17 14.491 -18.804 -3.465 1.00 13.40 C ATOM 0 H THR A 17 14.732 -15.944 -3.121 1.00 72.23 H new ATOM 0 HA THR A 17 15.493 -16.442 -5.767 1.00 21.21 H new ATOM 0 HB THR A 17 16.249 -17.603 -3.610 1.00 45.34 H new ATOM 0 HG1 THR A 17 16.565 -19.619 -4.764 1.00 65.23 H new ATOM 0 HG21 THR A 17 14.998 -19.626 -2.960 1.00 13.40 H new ATOM 0 HG22 THR A 17 14.032 -18.150 -2.723 1.00 13.40 H new ATOM 0 HG23 THR A 17 13.720 -19.204 -4.123 1.00 13.40 H new ATOM 281 N LEU A 18 12.479 -17.491 -4.922 1.00 2.10 N ATOM 282 CA LEU A 18 11.208 -17.970 -5.453 1.00 14.13 C ATOM 283 C LEU A 18 10.390 -16.819 -6.029 1.00 52.52 C ATOM 284 O LEU A 18 9.457 -17.033 -6.805 1.00 45.43 O ATOM 285 CB LEU A 18 10.410 -18.679 -4.357 1.00 14.30 C ATOM 286 CG LEU A 18 10.085 -20.152 -4.609 1.00 3.41 C ATOM 287 CD1 LEU A 18 10.255 -20.961 -3.333 1.00 32.41 C ATOM 288 CD2 LEU A 18 8.672 -20.301 -5.154 1.00 3.12 C ATOM 0 H LEU A 18 12.466 -17.279 -3.924 1.00 2.10 H new ATOM 0 HA LEU A 18 11.421 -18.677 -6.255 1.00 14.13 H new ATOM 0 HB2 LEU A 18 10.968 -18.605 -3.424 1.00 14.30 H new ATOM 0 HB3 LEU A 18 9.473 -18.141 -4.212 1.00 14.30 H new ATOM 0 HG LEU A 18 10.782 -20.536 -5.354 1.00 3.41 H new ATOM 0 HD11 LEU A 18 10.020 -22.007 -3.531 1.00 32.41 H new ATOM 0 HD12 LEU A 18 11.285 -20.880 -2.986 1.00 32.41 H new ATOM 0 HD13 LEU A 18 9.582 -20.577 -2.566 1.00 32.41 H new ATOM 0 HD21 LEU A 18 8.458 -21.356 -5.327 1.00 3.12 H new ATOM 0 HD22 LEU A 18 7.960 -19.900 -4.433 1.00 3.12 H new ATOM 0 HD23 LEU A 18 8.585 -19.754 -6.093 1.00 3.12 H new ATOM 300 N LEU A 19 10.746 -15.597 -5.647 1.00 30.33 N ATOM 301 CA LEU A 19 10.047 -14.411 -6.127 1.00 53.43 C ATOM 302 C LEU A 19 10.037 -14.364 -7.652 1.00 32.41 C ATOM 303 O LEU A 19 9.021 -14.041 -8.267 1.00 14.05 O ATOM 304 CB LEU A 19 10.705 -13.147 -5.572 1.00 1.53 C ATOM 305 CG LEU A 19 9.831 -11.892 -5.543 1.00 44.10 C ATOM 306 CD1 LEU A 19 10.251 -10.976 -4.404 1.00 15.41 C ATOM 307 CD2 LEU A 19 9.907 -11.159 -6.875 1.00 34.14 C ATOM 0 H LEU A 19 11.515 -15.402 -5.006 1.00 30.33 H new ATOM 0 HA LEU A 19 9.016 -14.461 -5.776 1.00 53.43 H new ATOM 0 HB2 LEU A 19 11.043 -13.353 -4.557 1.00 1.53 H new ATOM 0 HB3 LEU A 19 11.593 -12.933 -6.166 1.00 1.53 H new ATOM 0 HG LEU A 19 8.797 -12.195 -5.376 1.00 44.10 H new ATOM 0 HD11 LEU A 19 9.618 -10.088 -4.399 1.00 15.41 H new ATOM 0 HD12 LEU A 19 10.145 -11.503 -3.456 1.00 15.41 H new ATOM 0 HD13 LEU A 19 11.291 -10.680 -4.540 1.00 15.41 H new ATOM 0 HD21 LEU A 19 9.279 -10.269 -6.837 1.00 34.14 H new ATOM 0 HD22 LEU A 19 10.939 -10.867 -7.071 1.00 34.14 H new ATOM 0 HD23 LEU A 19 9.557 -11.815 -7.672 1.00 34.14 H new