USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 172 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 ARG N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 15 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.472) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 0.767 0.133 1.288 1.00 54.41 N ATOM 2 CA ARG A 1 1.297 0.195 -0.069 1.00 15.31 C ATOM 3 C ARG A 1 0.265 0.780 -1.029 1.00 72.33 C ATOM 4 O ARG A 1 -0.799 0.198 -1.242 1.00 44.45 O ATOM 5 CB ARG A 1 1.715 -1.199 -0.540 1.00 2.33 C ATOM 6 CG ARG A 1 2.141 -1.247 -1.998 1.00 52.41 C ATOM 7 CD ARG A 1 2.655 -2.625 -2.383 1.00 43.23 C ATOM 8 NE ARG A 1 1.645 -3.661 -2.185 1.00 65.12 N ATOM 9 CZ ARG A 1 0.606 -3.838 -2.993 1.00 14.33 C ATOM 10 NH1 ARG A 1 0.440 -3.051 -4.047 1.00 72.43 N ATOM 11 NH2 ARG A 1 -0.271 -4.803 -2.746 1.00 41.02 N ATOM 0 H1 ARG A 1 1.486 -0.268 1.924 1.00 54.41 H new ATOM 0 H2 ARG A 1 0.518 1.091 1.608 1.00 54.41 H new ATOM 0 H3 ARG A 1 -0.082 -0.468 1.302 1.00 54.41 H new ATOM 0 HA ARG A 1 2.171 0.846 -0.062 1.00 15.31 H new ATOM 0 HB2 ARG A 1 2.538 -1.552 0.082 1.00 2.33 H new ATOM 0 HB3 ARG A 1 0.884 -1.888 -0.390 1.00 2.33 H new ATOM 0 HG2 ARG A 1 1.296 -0.982 -2.634 1.00 52.41 H new ATOM 0 HG3 ARG A 1 2.919 -0.505 -2.175 1.00 52.41 H new ATOM 0 HD2 ARG A 1 2.966 -2.617 -3.428 1.00 43.23 H new ATOM 0 HD3 ARG A 1 3.538 -2.861 -1.789 1.00 43.23 H new ATOM 0 HE ARG A 1 1.743 -4.283 -1.382 1.00 65.12 H new ATOM 0 HH11 ARG A 1 1.111 -2.307 -4.239 1.00 72.43 H new ATOM 0 HH12 ARG A 1 -0.359 -3.189 -4.666 1.00 72.43 H new ATOM 0 HH21 ARG A 1 -0.147 -5.409 -1.935 1.00 41.02 H new ATOM 0 HH22 ARG A 1 -1.069 -4.938 -3.367 1.00 41.02 H new ATOM 25 N ALA A 2 0.587 1.933 -1.605 1.00 40.24 N ATOM 26 CA ALA A 2 -0.311 2.595 -2.544 1.00 5.42 C ATOM 27 C ALA A 2 0.374 3.781 -3.215 1.00 4.11 C ATOM 28 O ALA A 2 0.483 4.860 -2.631 1.00 45.21 O ATOM 29 CB ALA A 2 -1.577 3.048 -1.833 1.00 10.34 C ATOM 0 H ALA A 2 1.463 2.428 -1.438 1.00 40.24 H new ATOM 0 HA ALA A 2 -0.580 1.877 -3.319 1.00 5.42 H new ATOM 0 HB1 ALA A 2 -2.238 3.541 -2.546 1.00 10.34 H new ATOM 0 HB2 ALA A 2 -2.084 2.183 -1.406 1.00 10.34 H new ATOM 0 HB3 ALA A 2 -1.317 3.746 -1.037 1.00 10.34 H new ATOM 35 N LEU A 3 0.835 3.574 -4.444 1.00 0.24 N ATOM 36 CA LEU A 3 1.511 4.627 -5.195 1.00 34.43 C ATOM 37 C LEU A 3 1.038 4.650 -6.645 1.00 21.12 C ATOM 38 O LEU A 3 1.762 5.092 -7.537 1.00 23.30 O ATOM 39 CB LEU A 3 3.026 4.425 -5.143 1.00 60.44 C ATOM 40 CG LEU A 3 3.556 3.150 -5.801 1.00 71.02 C ATOM 41 CD1 LEU A 3 5.004 3.333 -6.230 1.00 34.42 C ATOM 42 CD2 LEU A 3 3.424 1.966 -4.854 1.00 15.30 C ATOM 0 H LEU A 3 0.753 2.687 -4.941 1.00 0.24 H new ATOM 0 HA LEU A 3 1.263 5.584 -4.736 1.00 34.43 H new ATOM 0 HB2 LEU A 3 3.503 5.281 -5.620 1.00 60.44 H new ATOM 0 HB3 LEU A 3 3.337 4.427 -4.098 1.00 60.44 H new ATOM 0 HG LEU A 3 2.958 2.947 -6.689 1.00 71.02 H new ATOM 0 HD11 LEU A 3 5.364 2.416 -6.696 1.00 34.42 H new ATOM 0 HD12 LEU A 3 5.071 4.154 -6.944 1.00 34.42 H new ATOM 0 HD13 LEU A 3 5.616 3.561 -5.357 1.00 34.42 H new ATOM 0 HD21 LEU A 3 3.806 1.068 -5.339 1.00 15.30 H new ATOM 0 HD22 LEU A 3 3.997 2.160 -3.947 1.00 15.30 H new ATOM 0 HD23 LEU A 3 2.375 1.821 -4.597 1.00 15.30 H new ATOM 54 N ARG A 4 -0.182 4.173 -6.872 1.00 45.30 N ATOM 55 CA ARG A 4 -0.751 4.140 -8.214 1.00 12.44 C ATOM 56 C ARG A 4 -1.230 5.527 -8.635 1.00 63.43 C ATOM 57 O ARG A 4 -1.077 5.922 -9.791 1.00 70.22 O ATOM 58 CB ARG A 4 -1.914 3.148 -8.273 1.00 21.12 C ATOM 59 CG ARG A 4 -1.521 1.781 -8.810 1.00 54.42 C ATOM 60 CD ARG A 4 -0.394 1.165 -7.996 1.00 52.53 C ATOM 61 NE ARG A 4 -0.194 -0.245 -8.319 1.00 3.24 N ATOM 62 CZ ARG A 4 0.532 -1.073 -7.575 1.00 13.41 C ATOM 63 NH1 ARG A 4 1.122 -0.634 -6.472 1.00 0.41 N ATOM 64 NH2 ARG A 4 0.667 -2.343 -7.934 1.00 44.20 N ATOM 0 H ARG A 4 -0.795 3.804 -6.145 1.00 45.30 H new ATOM 0 HA ARG A 4 0.028 3.818 -8.905 1.00 12.44 H new ATOM 0 HB2 ARG A 4 -2.331 3.030 -7.273 1.00 21.12 H new ATOM 0 HB3 ARG A 4 -2.703 3.563 -8.901 1.00 21.12 H new ATOM 0 HG2 ARG A 4 -2.387 1.120 -8.793 1.00 54.42 H new ATOM 0 HG3 ARG A 4 -1.211 1.873 -9.851 1.00 54.42 H new ATOM 0 HD2 ARG A 4 0.529 1.714 -8.181 1.00 52.53 H new ATOM 0 HD3 ARG A 4 -0.617 1.266 -6.934 1.00 52.53 H new ATOM 0 HE ARG A 4 -0.635 -0.614 -9.161 1.00 3.24 H new ATOM 0 HH11 ARG A 4 1.019 0.342 -6.192 1.00 0.41 H new ATOM 0 HH12 ARG A 4 1.679 -1.272 -5.903 1.00 0.41 H new ATOM 0 HH21 ARG A 4 0.213 -2.684 -8.781 1.00 44.20 H new ATOM 0 HH22 ARG A 4 1.224 -2.978 -7.363 1.00 44.20 H new ATOM 78 N ARG A 5 -1.809 6.260 -7.690 1.00 74.43 N ATOM 79 CA ARG A 5 -2.312 7.600 -7.964 1.00 42.52 C ATOM 80 C ARG A 5 -1.213 8.642 -7.775 1.00 62.02 C ATOM 81 O ARG A 5 -1.213 9.686 -8.429 1.00 0.14 O ATOM 82 CB ARG A 5 -3.496 7.921 -7.050 1.00 2.21 C ATOM 83 CG ARG A 5 -3.197 7.721 -5.573 1.00 62.43 C ATOM 84 CD ARG A 5 -4.176 8.486 -4.698 1.00 14.15 C ATOM 85 NE ARG A 5 -5.407 7.735 -4.467 1.00 32.41 N ATOM 86 CZ ARG A 5 -6.376 8.142 -3.655 1.00 1.33 C ATOM 87 NH1 ARG A 5 -6.258 9.289 -2.999 1.00 65.24 N ATOM 88 NH2 ARG A 5 -7.466 7.403 -3.497 1.00 74.20 N ATOM 0 H ARG A 5 -1.941 5.948 -6.728 1.00 74.43 H new ATOM 0 HA ARG A 5 -2.644 7.631 -9.002 1.00 42.52 H new ATOM 0 HB2 ARG A 5 -3.801 8.955 -7.214 1.00 2.21 H new ATOM 0 HB3 ARG A 5 -4.341 7.292 -7.329 1.00 2.21 H new ATOM 0 HG2 ARG A 5 -3.245 6.659 -5.332 1.00 62.43 H new ATOM 0 HG3 ARG A 5 -2.181 8.051 -5.358 1.00 62.43 H new ATOM 0 HD2 ARG A 5 -3.706 8.714 -3.741 1.00 14.15 H new ATOM 0 HD3 ARG A 5 -4.416 9.439 -5.170 1.00 14.15 H new ATOM 0 HE ARG A 5 -5.529 6.849 -4.957 1.00 32.41 H new ATOM 0 HH11 ARG A 5 -5.422 9.861 -3.118 1.00 65.24 H new ATOM 0 HH12 ARG A 5 -7.004 9.599 -2.376 1.00 65.24 H new ATOM 0 HH21 ARG A 5 -7.561 6.520 -4.000 1.00 74.20 H new ATOM 0 HH22 ARG A 5 -8.209 7.717 -2.873 1.00 74.20 H new ATOM 102 N LEU A 6 -0.278 8.351 -6.877 1.00 42.44 N ATOM 103 CA LEU A 6 0.828 9.263 -6.601 1.00 75.45 C ATOM 104 C LEU A 6 1.853 9.232 -7.730 1.00 41.22 C ATOM 105 O LEU A 6 2.105 10.246 -8.381 1.00 10.04 O ATOM 106 CB LEU A 6 1.499 8.895 -5.277 1.00 51.10 C ATOM 107 CG LEU A 6 2.693 9.758 -4.868 1.00 12.25 C ATOM 108 CD1 LEU A 6 2.305 11.229 -4.843 1.00 62.51 C ATOM 109 CD2 LEU A 6 3.225 9.322 -3.510 1.00 43.42 C ATOM 0 H LEU A 6 -0.263 7.492 -6.328 1.00 42.44 H new ATOM 0 HA LEU A 6 0.425 10.273 -6.529 1.00 75.45 H new ATOM 0 HB2 LEU A 6 0.751 8.947 -4.486 1.00 51.10 H new ATOM 0 HB3 LEU A 6 1.829 7.858 -5.336 1.00 51.10 H new ATOM 0 HG LEU A 6 3.484 9.624 -5.606 1.00 12.25 H new ATOM 0 HD11 LEU A 6 3.167 11.828 -4.550 1.00 62.51 H new ATOM 0 HD12 LEU A 6 1.972 11.534 -5.835 1.00 62.51 H new ATOM 0 HD13 LEU A 6 1.498 11.380 -4.126 1.00 62.51 H new ATOM 0 HD21 LEU A 6 4.075 9.947 -3.234 1.00 43.42 H new ATOM 0 HD22 LEU A 6 2.440 9.426 -2.761 1.00 43.42 H new ATOM 0 HD23 LEU A 6 3.542 8.280 -3.561 1.00 43.42 H new ATOM 121 N ALA A 7 2.440 8.062 -7.958 1.00 61.10 N ATOM 122 CA ALA A 7 3.435 7.898 -9.011 1.00 12.32 C ATOM 123 C ALA A 7 2.877 8.326 -10.364 1.00 61.22 C ATOM 124 O ALA A 7 3.627 8.705 -11.264 1.00 25.43 O ATOM 125 CB ALA A 7 3.912 6.455 -9.067 1.00 33.54 C ATOM 0 H ALA A 7 2.244 7.213 -7.427 1.00 61.10 H new ATOM 0 HA ALA A 7 4.284 8.540 -8.778 1.00 12.32 H new ATOM 0 HB1 ALA A 7 4.654 6.348 -9.858 1.00 33.54 H new ATOM 0 HB2 ALA A 7 4.358 6.182 -8.111 1.00 33.54 H new ATOM 0 HB3 ALA A 7 3.066 5.800 -9.273 1.00 33.54 H new ATOM 131 N ARG A 8 1.557 8.262 -10.502 1.00 32.11 N ATOM 132 CA ARG A 8 0.899 8.641 -11.747 1.00 23.33 C ATOM 133 C ARG A 8 1.226 10.085 -12.116 1.00 73.35 C ATOM 134 O ARG A 8 1.808 10.352 -13.168 1.00 73.41 O ATOM 135 CB ARG A 8 -0.615 8.465 -11.622 1.00 73.24 C ATOM 136 CG ARG A 8 -1.393 9.039 -12.795 1.00 14.11 C ATOM 137 CD ARG A 8 -2.873 8.703 -12.699 1.00 74.05 C ATOM 138 NE ARG A 8 -3.645 9.319 -13.775 1.00 51.15 N ATOM 139 CZ ARG A 8 -4.879 8.948 -14.101 1.00 5.23 C ATOM 140 NH1 ARG A 8 -5.477 7.970 -13.436 1.00 31.40 N ATOM 141 NH2 ARG A 8 -5.516 9.557 -15.092 1.00 40.24 N ATOM 0 H ARG A 8 0.922 7.951 -9.767 1.00 32.11 H new ATOM 0 HA ARG A 8 1.269 7.989 -12.538 1.00 23.33 H new ATOM 0 HB2 ARG A 8 -0.843 7.403 -11.531 1.00 73.24 H new ATOM 0 HB3 ARG A 8 -0.953 8.944 -10.703 1.00 73.24 H new ATOM 0 HG2 ARG A 8 -1.265 10.121 -12.823 1.00 14.11 H new ATOM 0 HG3 ARG A 8 -0.989 8.646 -13.728 1.00 14.11 H new ATOM 0 HD2 ARG A 8 -3.002 7.621 -12.734 1.00 74.05 H new ATOM 0 HD3 ARG A 8 -3.259 9.040 -11.737 1.00 74.05 H new ATOM 0 HE ARG A 8 -3.213 10.076 -14.306 1.00 51.15 H new ATOM 0 HH11 ARG A 8 -4.990 7.501 -12.672 1.00 31.40 H new ATOM 0 HH12 ARG A 8 -6.424 7.687 -13.688 1.00 31.40 H new ATOM 0 HH21 ARG A 8 -5.059 10.311 -15.605 1.00 40.24 H new ATOM 0 HH22 ARG A 8 -6.463 9.271 -15.341 1.00 40.24 H new ATOM 155 N LYS A 9 0.847 11.013 -11.245 1.00 54.30 N ATOM 156 CA LYS A 9 1.099 12.430 -11.478 1.00 12.31 C ATOM 157 C LYS A 9 2.596 12.709 -11.569 1.00 72.34 C ATOM 158 O LYS A 9 3.036 13.524 -12.381 1.00 24.45 O ATOM 159 CB LYS A 9 0.481 13.270 -10.358 1.00 54.30 C ATOM 160 CG LYS A 9 0.871 12.808 -8.965 1.00 34.02 C ATOM 161 CD LYS A 9 0.321 13.736 -7.895 1.00 12.41 C ATOM 162 CE LYS A 9 1.200 14.965 -7.718 1.00 55.32 C ATOM 163 NZ LYS A 9 2.300 14.725 -6.744 1.00 32.11 N ATOM 0 H LYS A 9 0.364 10.809 -10.370 1.00 54.30 H new ATOM 0 HA LYS A 9 0.638 12.704 -12.427 1.00 12.31 H new ATOM 0 HB2 LYS A 9 0.784 14.309 -10.485 1.00 54.30 H new ATOM 0 HB3 LYS A 9 -0.605 13.241 -10.451 1.00 54.30 H new ATOM 0 HG2 LYS A 9 0.498 11.797 -8.798 1.00 34.02 H new ATOM 0 HG3 LYS A 9 1.957 12.764 -8.886 1.00 34.02 H new ATOM 0 HD2 LYS A 9 -0.689 14.045 -8.164 1.00 12.41 H new ATOM 0 HD3 LYS A 9 0.249 13.200 -6.949 1.00 12.41 H new ATOM 0 HE2 LYS A 9 1.624 15.250 -8.681 1.00 55.32 H new ATOM 0 HE3 LYS A 9 0.590 15.802 -7.378 1.00 55.32 H new ATOM 0 HZ1 LYS A 9 2.876 15.586 -6.652 1.00 32.11 H new ATOM 0 HZ2 LYS A 9 1.896 14.478 -5.818 1.00 32.11 H new ATOM 0 HZ3 LYS A 9 2.898 13.943 -7.081 1.00 32.11 H new ATOM 177 N ILE A 10 3.372 12.026 -10.734 1.00 51.32 N ATOM 178 CA ILE A 10 4.819 12.199 -10.724 1.00 22.14 C ATOM 179 C ILE A 10 5.425 11.848 -12.079 1.00 14.54 C ATOM 180 O ILE A 10 6.066 12.682 -12.718 1.00 12.04 O ATOM 181 CB ILE A 10 5.482 11.331 -9.638 1.00 32.42 C ATOM 182 CG1 ILE A 10 4.919 11.682 -8.259 1.00 44.50 C ATOM 183 CG2 ILE A 10 6.992 11.513 -9.662 1.00 50.03 C ATOM 184 CD1 ILE A 10 5.257 10.666 -7.191 1.00 62.33 C ATOM 0 H ILE A 10 3.023 11.348 -10.056 1.00 51.32 H new ATOM 0 HA ILE A 10 5.009 13.250 -10.505 1.00 22.14 H new ATOM 0 HB ILE A 10 5.259 10.284 -9.845 1.00 32.42 H new ATOM 0 HG12 ILE A 10 5.303 12.656 -7.956 1.00 44.50 H new ATOM 0 HG13 ILE A 10 3.835 11.774 -8.331 1.00 44.50 H new ATOM 0 HG21 ILE A 10 7.446 10.893 -8.889 1.00 50.03 H new ATOM 0 HG22 ILE A 10 7.379 11.217 -10.637 1.00 50.03 H new ATOM 0 HG23 ILE A 10 7.235 12.559 -9.477 1.00 50.03 H new ATOM 0 HD11 ILE A 10 4.826 10.980 -6.241 1.00 62.33 H new ATOM 0 HD12 ILE A 10 4.850 9.695 -7.471 1.00 62.33 H new ATOM 0 HD13 ILE A 10 6.340 10.590 -7.091 1.00 62.33 H new ATOM 196 N ALA A 11 5.215 10.610 -12.512 1.00 33.33 N ATOM 197 CA ALA A 11 5.736 10.150 -13.793 1.00 23.33 C ATOM 198 C ALA A 11 5.267 11.049 -14.931 1.00 71.24 C ATOM 199 O ALA A 11 6.069 11.504 -15.748 1.00 31.33 O ATOM 200 CB ALA A 11 5.316 8.710 -14.047 1.00 61.42 C ATOM 0 H ALA A 11 4.687 9.907 -11.994 1.00 33.33 H new ATOM 0 HA ALA A 11 6.824 10.197 -13.753 1.00 23.33 H new ATOM 0 HB1 ALA A 11 5.712 8.379 -15.007 1.00 61.42 H new ATOM 0 HB2 ALA A 11 5.707 8.072 -13.254 1.00 61.42 H new ATOM 0 HB3 ALA A 11 4.228 8.646 -14.062 1.00 61.42 H new ATOM 206 N HIS A 12 3.963 11.301 -14.981 1.00 13.10 N ATOM 207 CA HIS A 12 3.387 12.146 -16.021 1.00 15.44 C ATOM 208 C HIS A 12 4.061 13.515 -16.044 1.00 31.21 C ATOM 209 O HIS A 12 4.589 13.940 -17.071 1.00 71.21 O ATOM 210 CB HIS A 12 1.883 12.310 -15.799 1.00 75.13 C ATOM 211 CG HIS A 12 1.076 12.193 -17.056 1.00 30.32 C ATOM 212 ND1 HIS A 12 1.080 13.153 -18.045 1.00 10.40 N ATOM 213 CD2 HIS A 12 0.238 11.219 -17.482 1.00 51.23 C ATOM 214 CE1 HIS A 12 0.278 12.777 -19.025 1.00 31.33 C ATOM 215 NE2 HIS A 12 -0.245 11.606 -18.708 1.00 73.02 N ATOM 0 H HIS A 12 3.285 10.932 -14.314 1.00 13.10 H new ATOM 0 HA HIS A 12 3.555 11.661 -16.983 1.00 15.44 H new ATOM 0 HB2 HIS A 12 1.545 11.556 -15.088 1.00 75.13 H new ATOM 0 HB3 HIS A 12 1.695 13.283 -15.345 1.00 75.13 H new ATOM 0 HD2 HIS A 12 -0.005 10.308 -16.956 1.00 51.23 H new ATOM 0 HE1 HIS A 12 0.083 13.332 -19.931 1.00 31.33 H new ATOM 0 HE2 HIS A 12 -0.901 11.075 -19.281 1.00 73.02 H new ATOM 223 N ALA A 13 4.038 14.200 -14.905 1.00 63.23 N ATOM 224 CA ALA A 13 4.648 15.519 -14.795 1.00 64.01 C ATOM 225 C ALA A 13 6.088 15.502 -15.298 1.00 73.14 C ATOM 226 O ALA A 13 6.528 16.426 -15.983 1.00 32.13 O ATOM 227 CB ALA A 13 4.597 16.006 -13.355 1.00 34.25 C ATOM 0 H ALA A 13 3.604 13.863 -14.046 1.00 63.23 H new ATOM 0 HA ALA A 13 4.080 16.207 -15.421 1.00 64.01 H new ATOM 0 HB1 ALA A 13 5.056 16.992 -13.288 1.00 34.25 H new ATOM 0 HB2 ALA A 13 3.559 16.066 -13.028 1.00 34.25 H new ATOM 0 HB3 ALA A 13 5.139 15.309 -12.716 1.00 34.25 H new ATOM 233 N VAL A 14 6.818 14.445 -14.955 1.00 14.55 N ATOM 234 CA VAL A 14 8.208 14.308 -15.372 1.00 12.10 C ATOM 235 C VAL A 14 8.307 14.019 -16.866 1.00 1.05 C ATOM 236 O VAL A 14 9.289 14.378 -17.515 1.00 43.51 O ATOM 237 CB VAL A 14 8.919 13.185 -14.594 1.00 71.44 C ATOM 238 CG1 VAL A 14 10.342 13.003 -15.100 1.00 51.01 C ATOM 239 CG2 VAL A 14 8.908 13.481 -13.102 1.00 62.23 C ATOM 0 H VAL A 14 6.469 13.671 -14.389 1.00 14.55 H new ATOM 0 HA VAL A 14 8.699 15.257 -15.155 1.00 12.10 H new ATOM 0 HB VAL A 14 8.378 12.253 -14.760 1.00 71.44 H new ATOM 0 HG11 VAL A 14 10.829 12.205 -14.539 1.00 51.01 H new ATOM 0 HG12 VAL A 14 10.321 12.742 -16.158 1.00 51.01 H new ATOM 0 HG13 VAL A 14 10.897 13.931 -14.967 1.00 51.01 H new ATOM 0 HG21 VAL A 14 9.415 12.677 -12.568 1.00 62.23 H new ATOM 0 HG22 VAL A 14 9.424 14.423 -12.914 1.00 62.23 H new ATOM 0 HG23 VAL A 14 7.878 13.555 -12.753 1.00 62.23 H new ATOM 249 N LYS A 15 7.283 13.367 -17.406 1.00 10.33 N ATOM 250 CA LYS A 15 7.252 13.030 -18.824 1.00 42.40 C ATOM 251 C LYS A 15 6.856 14.241 -19.662 1.00 51.45 C ATOM 252 O LYS A 15 7.076 14.270 -20.873 1.00 42.35 O ATOM 253 CB LYS A 15 6.274 11.881 -19.075 1.00 72.31 C ATOM 254 CG LYS A 15 6.728 10.556 -18.487 1.00 63.14 C ATOM 255 CD LYS A 15 5.551 9.639 -18.202 1.00 53.02 C ATOM 256 CE LYS A 15 5.892 8.186 -18.495 1.00 20.03 C ATOM 257 NZ LYS A 15 6.934 7.664 -17.568 1.00 20.41 N ATOM 0 H LYS A 15 6.463 13.061 -16.882 1.00 10.33 H new ATOM 0 HA LYS A 15 8.253 12.717 -19.120 1.00 42.40 H new ATOM 0 HB2 LYS A 15 5.303 12.142 -18.653 1.00 72.31 H new ATOM 0 HB3 LYS A 15 6.133 11.763 -20.149 1.00 72.31 H new ATOM 0 HG2 LYS A 15 7.413 10.066 -19.179 1.00 63.14 H new ATOM 0 HG3 LYS A 15 7.281 10.737 -17.565 1.00 63.14 H new ATOM 0 HD2 LYS A 15 5.254 9.741 -17.158 1.00 53.02 H new ATOM 0 HD3 LYS A 15 4.697 9.943 -18.808 1.00 53.02 H new ATOM 0 HE2 LYS A 15 4.992 7.577 -18.410 1.00 20.03 H new ATOM 0 HE3 LYS A 15 6.242 8.095 -19.523 1.00 20.03 H new ATOM 0 HZ1 LYS A 15 7.750 7.326 -18.118 1.00 20.41 H new ATOM 0 HZ2 LYS A 15 7.239 8.423 -16.926 1.00 20.41 H new ATOM 0 HZ3 LYS A 15 6.542 6.877 -17.012 1.00 20.41 H new ATOM 271 N LYS A 16 6.271 15.241 -19.011 1.00 22.23 N ATOM 272 CA LYS A 16 5.846 16.456 -19.695 1.00 4.32 C ATOM 273 C LYS A 16 6.863 17.576 -19.496 1.00 12.23 C ATOM 274 O LYS A 16 7.322 18.189 -20.460 1.00 10.44 O ATOM 275 CB LYS A 16 4.475 16.901 -19.183 1.00 14.31 C ATOM 276 CG LYS A 16 3.898 18.085 -19.940 1.00 75.10 C ATOM 277 CD LYS A 16 2.395 18.195 -19.741 1.00 2.41 C ATOM 278 CE LYS A 16 1.904 19.614 -19.984 1.00 54.01 C ATOM 279 NZ LYS A 16 0.419 19.678 -20.078 1.00 13.11 N ATOM 0 H LYS A 16 6.080 15.233 -18.009 1.00 22.23 H new ATOM 0 HA LYS A 16 5.776 16.238 -20.761 1.00 4.32 H new ATOM 0 HB2 LYS A 16 3.781 16.063 -19.252 1.00 14.31 H new ATOM 0 HB3 LYS A 16 4.557 17.160 -18.128 1.00 14.31 H new ATOM 0 HG2 LYS A 16 4.379 19.003 -19.603 1.00 75.10 H new ATOM 0 HG3 LYS A 16 4.119 17.981 -21.002 1.00 75.10 H new ATOM 0 HD2 LYS A 16 1.886 17.511 -20.420 1.00 2.41 H new ATOM 0 HD3 LYS A 16 2.137 17.888 -18.727 1.00 2.41 H new ATOM 0 HE2 LYS A 16 2.245 20.260 -19.175 1.00 54.01 H new ATOM 0 HE3 LYS A 16 2.343 19.998 -20.905 1.00 54.01 H new ATOM 0 HZ1 LYS A 16 0.124 20.661 -20.244 1.00 13.11 H new ATOM 0 HZ2 LYS A 16 0.095 19.082 -20.866 1.00 13.11 H new ATOM 0 HZ3 LYS A 16 -0.000 19.336 -19.190 1.00 13.11 H new ATOM 293 N TYR A 17 7.211 17.837 -18.241 1.00 32.45 N ATOM 294 CA TYR A 17 8.172 18.883 -17.916 1.00 4.45 C ATOM 295 C TYR A 17 9.467 18.697 -18.701 1.00 71.00 C ATOM 296 O TYR A 17 9.974 19.634 -19.315 1.00 44.41 O ATOM 297 CB TYR A 17 8.469 18.885 -16.415 1.00 30.51 C ATOM 298 CG TYR A 17 7.622 19.862 -15.631 1.00 62.41 C ATOM 299 CD1 TYR A 17 6.313 19.552 -15.282 1.00 24.04 C ATOM 300 CD2 TYR A 17 8.130 21.094 -15.241 1.00 1.42 C ATOM 301 CE1 TYR A 17 5.536 20.442 -14.566 1.00 74.31 C ATOM 302 CE2 TYR A 17 7.360 21.990 -14.524 1.00 21.41 C ATOM 303 CZ TYR A 17 6.064 21.659 -14.189 1.00 74.11 C ATOM 304 OH TYR A 17 5.293 22.549 -13.476 1.00 71.43 O ATOM 0 H TYR A 17 6.841 17.338 -17.432 1.00 32.45 H new ATOM 0 HA TYR A 17 7.734 19.841 -18.194 1.00 4.45 H new ATOM 0 HB2 TYR A 17 8.310 17.881 -16.020 1.00 30.51 H new ATOM 0 HB3 TYR A 17 9.521 19.125 -16.262 1.00 30.51 H new ATOM 0 HD1 TYR A 17 5.896 18.600 -15.575 1.00 24.04 H new ATOM 0 HD2 TYR A 17 9.144 21.357 -15.503 1.00 1.42 H new ATOM 0 HE1 TYR A 17 4.520 20.186 -14.303 1.00 74.31 H new ATOM 0 HE2 TYR A 17 7.771 22.944 -14.228 1.00 21.41 H new ATOM 0 HH TYR A 17 5.815 23.357 -13.289 1.00 71.43 H new ATOM 314 N GLY A 18 9.996 17.477 -18.676 1.00 41.35 N ATOM 315 CA GLY A 18 11.226 17.188 -19.390 1.00 4.13 C ATOM 316 C GLY A 18 10.977 16.543 -20.739 1.00 14.05 C ATOM 317 O GLY A 18 11.562 16.945 -21.744 1.00 53.11 O ATOM 0 H GLY A 18 9.595 16.685 -18.174 1.00 41.35 H new ATOM 0 HA2 GLY A 18 11.786 18.112 -19.531 1.00 4.13 H new ATOM 0 HA3 GLY A 18 11.847 16.528 -18.785 1.00 4.13 H new TER 321 GLY A 18