USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 141 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 VAL N :NH3+ 178:sc= -0.237 (180deg=-0.246) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 170:sc= -0.114 USER MOD Single : A 14 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.137) USER MOD Single : A 15 ASN : amide:sc= -0.189 K(o=-0.19,f=-2.2!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 77:sc= 0.0272 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.478 -3.026 -1.529 1.00 64.34 N ATOM 2 CA VAL A 1 1.922 -1.815 -2.121 1.00 24.30 C ATOM 3 C VAL A 1 2.845 -0.622 -1.900 1.00 21.02 C ATOM 4 O VAL A 1 2.603 0.468 -2.418 1.00 35.52 O ATOM 5 CB VAL A 1 0.534 -1.492 -1.537 1.00 42.14 C ATOM 6 CG1 VAL A 1 0.652 -1.071 -0.080 1.00 60.43 C ATOM 7 CG2 VAL A 1 -0.150 -0.410 -2.359 1.00 70.14 C ATOM 0 H1 VAL A 1 1.814 -3.815 -1.665 1.00 64.34 H new ATOM 0 H2 VAL A 1 3.383 -3.253 -1.988 1.00 64.34 H new ATOM 0 H3 VAL A 1 2.634 -2.875 -0.512 1.00 64.34 H new ATOM 0 HA VAL A 1 1.824 -2.001 -3.191 1.00 24.30 H new ATOM 0 HB VAL A 1 -0.078 -2.393 -1.581 1.00 42.14 H new ATOM 0 HG11 VAL A 1 -0.339 -0.847 0.315 1.00 60.43 H new ATOM 0 HG12 VAL A 1 1.099 -1.880 0.498 1.00 60.43 H new ATOM 0 HG13 VAL A 1 1.281 -0.184 -0.007 1.00 60.43 H new ATOM 0 HG21 VAL A 1 -1.130 -0.194 -1.933 1.00 70.14 H new ATOM 0 HG22 VAL A 1 0.458 0.494 -2.348 1.00 70.14 H new ATOM 0 HG23 VAL A 1 -0.269 -0.754 -3.386 1.00 70.14 H new ATOM 17 N ALA A 2 3.905 -0.836 -1.127 1.00 40.11 N ATOM 18 CA ALA A 2 4.866 0.221 -0.839 1.00 42.41 C ATOM 19 C ALA A 2 6.259 -0.153 -1.334 1.00 21.41 C ATOM 20 O ALA A 2 6.990 0.689 -1.856 1.00 21.43 O ATOM 21 CB ALA A 2 4.896 0.516 0.653 1.00 33.24 C ATOM 0 H ALA A 2 4.120 -1.732 -0.689 1.00 40.11 H new ATOM 0 HA ALA A 2 4.549 1.119 -1.369 1.00 42.41 H new ATOM 0 HB1 ALA A 2 5.618 1.307 0.853 1.00 33.24 H new ATOM 0 HB2 ALA A 2 3.907 0.836 0.981 1.00 33.24 H new ATOM 0 HB3 ALA A 2 5.184 -0.384 1.196 1.00 33.24 H new ATOM 27 N ARG A 3 6.620 -1.421 -1.166 1.00 24.21 N ATOM 28 CA ARG A 3 7.927 -1.906 -1.594 1.00 31.51 C ATOM 29 C ARG A 3 8.187 -1.551 -3.055 1.00 31.21 C ATOM 30 O ARG A 3 9.328 -1.324 -3.456 1.00 33.23 O ATOM 31 CB ARG A 3 8.020 -3.421 -1.402 1.00 30.30 C ATOM 32 CG ARG A 3 6.830 -4.181 -1.965 1.00 13.23 C ATOM 33 CD ARG A 3 7.265 -5.225 -2.981 1.00 51.21 C ATOM 34 NE ARG A 3 8.089 -6.268 -2.376 1.00 11.32 N ATOM 35 CZ ARG A 3 8.811 -7.134 -3.078 1.00 1.31 C ATOM 36 NH1 ARG A 3 8.811 -7.081 -4.403 1.00 22.53 N ATOM 37 NH2 ARG A 3 9.536 -8.054 -2.455 1.00 34.33 N ATOM 0 H ARG A 3 6.026 -2.131 -0.737 1.00 24.21 H new ATOM 0 HA ARG A 3 8.686 -1.421 -0.980 1.00 31.51 H new ATOM 0 HB2 ARG A 3 8.931 -3.784 -1.879 1.00 30.30 H new ATOM 0 HB3 ARG A 3 8.109 -3.639 -0.338 1.00 30.30 H new ATOM 0 HG2 ARG A 3 6.289 -4.666 -1.152 1.00 13.23 H new ATOM 0 HG3 ARG A 3 6.139 -3.481 -2.434 1.00 13.23 H new ATOM 0 HD2 ARG A 3 6.384 -5.678 -3.436 1.00 51.21 H new ATOM 0 HD3 ARG A 3 7.824 -4.741 -3.782 1.00 51.21 H new ATOM 0 HE ARG A 3 8.111 -6.335 -1.358 1.00 11.32 H new ATOM 0 HH11 ARG A 3 8.256 -6.374 -4.885 1.00 22.53 H new ATOM 0 HH12 ARG A 3 9.366 -7.747 -4.940 1.00 22.53 H new ATOM 0 HH21 ARG A 3 9.539 -8.097 -1.436 1.00 34.33 H new ATOM 0 HH22 ARG A 3 10.090 -8.719 -2.995 1.00 34.33 H new ATOM 51 N GLY A 4 7.120 -1.506 -3.847 1.00 14.53 N ATOM 52 CA GLY A 4 7.254 -1.178 -5.254 1.00 74.22 C ATOM 53 C GLY A 4 6.627 0.158 -5.601 1.00 32.31 C ATOM 54 O GLY A 4 6.335 0.430 -6.765 1.00 75.13 O ATOM 0 H GLY A 4 6.165 -1.691 -3.539 1.00 14.53 H new ATOM 0 HA2 GLY A 4 8.311 -1.160 -5.520 1.00 74.22 H new ATOM 0 HA3 GLY A 4 6.788 -1.961 -5.852 1.00 74.22 H new ATOM 58 N TRP A 5 6.419 0.992 -4.589 1.00 34.22 N ATOM 59 CA TRP A 5 5.820 2.306 -4.793 1.00 4.43 C ATOM 60 C TRP A 5 6.804 3.414 -4.431 1.00 72.03 C ATOM 61 O TRP A 5 6.676 4.546 -4.896 1.00 3.15 O ATOM 62 CB TRP A 5 4.547 2.445 -3.957 1.00 0.23 C ATOM 63 CG TRP A 5 3.598 3.477 -4.487 1.00 73.41 C ATOM 64 CD1 TRP A 5 2.530 3.261 -5.311 1.00 13.04 C ATOM 65 CD2 TRP A 5 3.632 4.885 -4.232 1.00 23.11 C ATOM 66 NE1 TRP A 5 1.898 4.451 -5.583 1.00 23.32 N ATOM 67 CE2 TRP A 5 2.555 5.462 -4.932 1.00 73.22 C ATOM 68 CE3 TRP A 5 4.467 5.715 -3.479 1.00 21.55 C ATOM 69 CZ2 TRP A 5 2.294 6.829 -4.901 1.00 14.02 C ATOM 70 CZ3 TRP A 5 4.207 7.071 -3.449 1.00 12.33 C ATOM 71 CH2 TRP A 5 3.127 7.618 -4.155 1.00 61.33 C ATOM 0 H TRP A 5 6.656 0.782 -3.619 1.00 34.22 H new ATOM 0 HA TRP A 5 5.565 2.402 -5.848 1.00 4.43 H new ATOM 0 HB2 TRP A 5 4.040 1.481 -3.918 1.00 0.23 H new ATOM 0 HB3 TRP A 5 4.819 2.704 -2.934 1.00 0.23 H new ATOM 0 HD1 TRP A 5 2.227 2.297 -5.693 1.00 13.04 H new ATOM 0 HE1 TRP A 5 1.074 4.563 -6.173 1.00 23.32 H new ATOM 0 HE3 TRP A 5 5.301 5.303 -2.930 1.00 21.55 H new ATOM 0 HZ2 TRP A 5 1.463 7.252 -5.446 1.00 14.02 H new ATOM 0 HZ3 TRP A 5 4.847 7.721 -2.871 1.00 12.33 H new ATOM 0 HH2 TRP A 5 2.949 8.682 -4.109 1.00 61.33 H new ATOM 82 N GLY A 6 7.786 3.080 -3.599 1.00 71.34 N ATOM 83 CA GLY A 6 8.777 4.058 -3.190 1.00 73.14 C ATOM 84 C GLY A 6 9.993 4.064 -4.095 1.00 1.12 C ATOM 85 O GLY A 6 11.068 4.513 -3.697 1.00 64.21 O ATOM 0 H GLY A 6 7.913 2.149 -3.201 1.00 71.34 H new ATOM 0 HA2 GLY A 6 8.325 5.050 -3.188 1.00 73.14 H new ATOM 0 HA3 GLY A 6 9.090 3.848 -2.167 1.00 73.14 H new ATOM 89 N ARG A 7 9.824 3.563 -5.314 1.00 44.53 N ATOM 90 CA ARG A 7 10.918 3.510 -6.277 1.00 4.45 C ATOM 91 C ARG A 7 10.572 4.296 -7.538 1.00 13.22 C ATOM 92 O ARG A 7 11.358 5.120 -8.005 1.00 42.12 O ATOM 93 CB ARG A 7 11.237 2.059 -6.639 1.00 24.23 C ATOM 94 CG ARG A 7 12.179 1.379 -5.658 1.00 14.14 C ATOM 95 CD ARG A 7 13.542 1.121 -6.281 1.00 14.43 C ATOM 96 NE ARG A 7 14.392 2.308 -6.248 1.00 12.35 N ATOM 97 CZ ARG A 7 14.954 2.779 -5.140 1.00 15.23 C ATOM 98 NH1 ARG A 7 14.756 2.167 -3.980 1.00 65.45 N ATOM 99 NH2 ARG A 7 15.715 3.865 -5.190 1.00 73.11 N ATOM 0 H ARG A 7 8.940 3.188 -5.659 1.00 44.53 H new ATOM 0 HA ARG A 7 11.796 3.964 -5.817 1.00 4.45 H new ATOM 0 HB2 ARG A 7 10.307 1.493 -6.688 1.00 24.23 H new ATOM 0 HB3 ARG A 7 11.680 2.031 -7.634 1.00 24.23 H new ATOM 0 HG2 ARG A 7 12.295 2.003 -4.772 1.00 14.14 H new ATOM 0 HG3 ARG A 7 11.744 0.435 -5.329 1.00 14.14 H new ATOM 0 HD2 ARG A 7 14.035 0.307 -5.750 1.00 14.43 H new ATOM 0 HD3 ARG A 7 13.413 0.796 -7.313 1.00 14.43 H new ATOM 0 HE ARG A 7 14.564 2.803 -7.123 1.00 12.35 H new ATOM 0 HH11 ARG A 7 14.171 1.333 -3.937 1.00 65.45 H new ATOM 0 HH12 ARG A 7 15.189 2.531 -3.131 1.00 65.45 H new ATOM 0 HH21 ARG A 7 15.869 4.339 -6.080 1.00 73.11 H new ATOM 0 HH22 ARG A 7 16.146 4.226 -4.339 1.00 73.11 H new ATOM 113 N LYS A 8 9.389 4.035 -8.085 1.00 2.22 N ATOM 114 CA LYS A 8 8.937 4.717 -9.291 1.00 55.33 C ATOM 115 C LYS A 8 9.074 6.229 -9.145 1.00 52.55 C ATOM 116 O LYS A 8 10.003 6.833 -9.684 1.00 20.42 O ATOM 117 CB LYS A 8 7.481 4.353 -9.592 1.00 12.40 C ATOM 118 CG LYS A 8 7.331 3.220 -10.592 1.00 43.45 C ATOM 119 CD LYS A 8 6.324 3.563 -11.677 1.00 13.41 C ATOM 120 CE LYS A 8 6.371 2.560 -12.819 1.00 34.11 C ATOM 121 NZ LYS A 8 5.105 1.783 -12.927 1.00 31.22 N ATOM 0 H LYS A 8 8.726 3.356 -7.711 1.00 2.22 H new ATOM 0 HA LYS A 8 9.566 4.391 -10.120 1.00 55.33 H new ATOM 0 HB2 LYS A 8 6.986 4.074 -8.662 1.00 12.40 H new ATOM 0 HB3 LYS A 8 6.967 5.235 -9.975 1.00 12.40 H new ATOM 0 HG2 LYS A 8 8.298 3.005 -11.047 1.00 43.45 H new ATOM 0 HG3 LYS A 8 7.014 2.315 -10.073 1.00 43.45 H new ATOM 0 HD2 LYS A 8 5.321 3.583 -11.251 1.00 13.41 H new ATOM 0 HD3 LYS A 8 6.528 4.563 -12.061 1.00 13.41 H new ATOM 0 HE2 LYS A 8 6.556 3.085 -13.756 1.00 34.11 H new ATOM 0 HE3 LYS A 8 7.205 1.875 -12.667 1.00 34.11 H new ATOM 0 HZ1 LYS A 8 5.177 1.110 -13.717 1.00 31.22 H new ATOM 0 HZ2 LYS A 8 4.941 1.262 -12.042 1.00 31.22 H new ATOM 0 HZ3 LYS A 8 4.312 2.434 -13.097 1.00 31.22 H new ATOM 135 N CYS A 9 8.145 6.835 -8.414 1.00 41.32 N ATOM 136 CA CYS A 9 8.163 8.278 -8.197 1.00 63.41 C ATOM 137 C CYS A 9 9.439 8.703 -7.477 1.00 34.13 C ATOM 138 O CYS A 9 9.735 8.253 -6.369 1.00 52.44 O ATOM 139 CB CYS A 9 6.939 8.708 -7.389 1.00 14.05 C ATOM 140 SG CYS A 9 5.426 8.866 -8.367 1.00 23.11 S ATOM 0 H CYS A 9 7.370 6.350 -7.962 1.00 41.32 H new ATOM 0 HA CYS A 9 8.136 8.768 -9.170 1.00 63.41 H new ATOM 0 HB2 CYS A 9 6.770 7.983 -6.593 1.00 14.05 H new ATOM 0 HB3 CYS A 9 7.151 9.664 -6.910 1.00 14.05 H new ATOM 0 HG CYS A 9 4.410 9.022 -7.572 1.00 23.11 H new ATOM 146 N PRO A 10 10.214 9.589 -8.119 1.00 52.21 N ATOM 147 CA PRO A 10 11.471 10.094 -7.559 1.00 32.23 C ATOM 148 C PRO A 10 11.245 11.011 -6.362 1.00 10.13 C ATOM 149 O PRO A 10 11.843 10.824 -5.301 1.00 44.15 O ATOM 150 CB PRO A 10 12.089 10.874 -8.721 1.00 44.22 C ATOM 151 CG PRO A 10 10.931 11.276 -9.567 1.00 33.01 C ATOM 152 CD PRO A 10 9.922 10.167 -9.442 1.00 5.43 C ATOM 0 HA PRO A 10 12.103 9.289 -7.185 1.00 32.23 H new ATOM 0 HB2 PRO A 10 12.640 11.744 -8.365 1.00 44.22 H new ATOM 0 HB3 PRO A 10 12.793 10.258 -9.281 1.00 44.22 H new ATOM 0 HG2 PRO A 10 10.512 12.224 -9.230 1.00 33.01 H new ATOM 0 HG3 PRO A 10 11.235 11.412 -10.605 1.00 33.01 H new ATOM 0 HD2 PRO A 10 8.901 10.544 -9.499 1.00 5.43 H new ATOM 0 HD3 PRO A 10 10.035 9.430 -10.237 1.00 5.43 H new ATOM 160 N LEU A 11 10.378 12.002 -6.537 1.00 42.43 N ATOM 161 CA LEU A 11 10.073 12.949 -5.471 1.00 14.45 C ATOM 162 C LEU A 11 8.739 12.615 -4.811 1.00 33.32 C ATOM 163 O LEU A 11 8.467 13.036 -3.686 1.00 42.03 O ATOM 164 CB LEU A 11 10.038 14.376 -6.022 1.00 70.33 C ATOM 165 CG LEU A 11 8.731 14.806 -6.689 1.00 71.21 C ATOM 166 CD1 LEU A 11 7.920 15.689 -5.754 1.00 32.14 C ATOM 167 CD2 LEU A 11 9.013 15.529 -7.998 1.00 13.42 C ATOM 0 H LEU A 11 9.874 12.170 -7.407 1.00 42.43 H new ATOM 0 HA LEU A 11 10.859 12.876 -4.719 1.00 14.45 H new ATOM 0 HB2 LEU A 11 10.249 15.065 -5.204 1.00 70.33 H new ATOM 0 HB3 LEU A 11 10.845 14.484 -6.747 1.00 70.33 H new ATOM 0 HG LEU A 11 8.147 13.913 -6.909 1.00 71.21 H new ATOM 0 HD11 LEU A 11 6.993 15.985 -6.246 1.00 32.14 H new ATOM 0 HD12 LEU A 11 7.687 15.137 -4.843 1.00 32.14 H new ATOM 0 HD13 LEU A 11 8.497 16.579 -5.502 1.00 32.14 H new ATOM 0 HD21 LEU A 11 8.071 15.828 -8.459 1.00 13.42 H new ATOM 0 HD22 LEU A 11 9.618 16.414 -7.802 1.00 13.42 H new ATOM 0 HD23 LEU A 11 9.552 14.864 -8.672 1.00 13.42 H new ATOM 179 N PHE A 12 7.910 11.853 -5.517 1.00 20.40 N ATOM 180 CA PHE A 12 6.604 11.460 -5.000 1.00 25.34 C ATOM 181 C PHE A 12 6.631 10.021 -4.493 1.00 32.31 C ATOM 182 O PHE A 12 5.620 9.497 -4.026 1.00 63.55 O ATOM 183 CB PHE A 12 5.536 11.611 -6.084 1.00 71.13 C ATOM 184 CG PHE A 12 4.554 12.713 -5.809 1.00 12.43 C ATOM 185 CD1 PHE A 12 3.208 12.547 -6.091 1.00 73.25 C ATOM 186 CD2 PHE A 12 4.977 13.917 -5.267 1.00 71.43 C ATOM 187 CE1 PHE A 12 2.301 13.559 -5.839 1.00 2.22 C ATOM 188 CE2 PHE A 12 4.075 14.932 -5.012 1.00 40.30 C ATOM 189 CZ PHE A 12 2.736 14.754 -5.299 1.00 72.12 C ATOM 0 H PHE A 12 8.119 11.495 -6.449 1.00 20.40 H new ATOM 0 HA PHE A 12 6.359 12.116 -4.165 1.00 25.34 H new ATOM 0 HB2 PHE A 12 6.024 11.801 -7.040 1.00 71.13 H new ATOM 0 HB3 PHE A 12 4.995 10.670 -6.183 1.00 71.13 H new ATOM 0 HD1 PHE A 12 2.863 11.615 -6.513 1.00 73.25 H new ATOM 0 HD2 PHE A 12 6.023 14.063 -5.042 1.00 71.43 H new ATOM 0 HE1 PHE A 12 1.254 13.416 -6.064 1.00 2.22 H new ATOM 0 HE2 PHE A 12 4.417 15.865 -4.588 1.00 40.30 H new ATOM 0 HZ PHE A 12 2.030 15.547 -5.102 1.00 72.12 H new ATOM 199 N GLY A 13 7.796 9.387 -4.589 1.00 72.20 N ATOM 200 CA GLY A 13 7.933 8.014 -4.138 1.00 10.43 C ATOM 201 C GLY A 13 7.351 7.798 -2.755 1.00 23.03 C ATOM 202 O GLY A 13 6.956 6.685 -2.406 1.00 2.31 O ATOM 0 H GLY A 13 8.647 9.800 -4.971 1.00 72.20 H new ATOM 0 HA2 GLY A 13 7.436 7.351 -4.846 1.00 10.43 H new ATOM 0 HA3 GLY A 13 8.988 7.740 -4.132 1.00 10.43 H new ATOM 206 N LYS A 14 7.300 8.864 -1.963 1.00 74.20 N ATOM 207 CA LYS A 14 6.763 8.787 -0.610 1.00 33.24 C ATOM 208 C LYS A 14 5.615 9.774 -0.423 1.00 33.43 C ATOM 209 O LYS A 14 5.816 10.892 0.048 1.00 0.12 O ATOM 210 CB LYS A 14 7.864 9.069 0.415 1.00 50.21 C ATOM 211 CG LYS A 14 8.764 10.232 0.035 1.00 43.00 C ATOM 212 CD LYS A 14 9.717 10.591 1.163 1.00 41.11 C ATOM 213 CE LYS A 14 11.030 9.832 1.046 1.00 1.13 C ATOM 214 NZ LYS A 14 11.018 8.576 1.847 1.00 53.34 N ATOM 0 H LYS A 14 7.624 9.792 -2.235 1.00 74.20 H new ATOM 0 HA LYS A 14 6.380 7.778 -0.455 1.00 33.24 H new ATOM 0 HB2 LYS A 14 7.405 9.276 1.382 1.00 50.21 H new ATOM 0 HB3 LYS A 14 8.473 8.174 0.537 1.00 50.21 H new ATOM 0 HG2 LYS A 14 9.335 9.975 -0.857 1.00 43.00 H new ATOM 0 HG3 LYS A 14 8.153 11.099 -0.216 1.00 43.00 H new ATOM 0 HD2 LYS A 14 9.913 11.663 1.148 1.00 41.11 H new ATOM 0 HD3 LYS A 14 9.249 10.366 2.121 1.00 41.11 H new ATOM 0 HE2 LYS A 14 11.220 9.594 -0.001 1.00 1.13 H new ATOM 0 HE3 LYS A 14 11.849 10.469 1.381 1.00 1.13 H new ATOM 0 HZ1 LYS A 14 11.992 8.230 1.965 1.00 53.34 H new ATOM 0 HZ2 LYS A 14 10.601 8.764 2.781 1.00 53.34 H new ATOM 0 HZ3 LYS A 14 10.453 7.855 1.354 1.00 53.34 H new ATOM 228 N ASN A 15 4.411 9.351 -0.794 1.00 35.35 N ATOM 229 CA ASN A 15 3.230 10.198 -0.666 1.00 21.45 C ATOM 230 C ASN A 15 3.138 10.795 0.735 1.00 23.44 C ATOM 231 O ASN A 15 2.551 11.859 0.932 1.00 63.12 O ATOM 232 CB ASN A 15 1.965 9.394 -0.974 1.00 12.53 C ATOM 233 CG ASN A 15 0.943 10.202 -1.751 1.00 34.44 C ATOM 234 OD1 ASN A 15 1.138 11.390 -2.006 1.00 72.12 O ATOM 235 ND2 ASN A 15 -0.155 9.558 -2.130 1.00 31.32 N ATOM 0 H ASN A 15 4.227 8.427 -1.186 1.00 35.35 H new ATOM 0 HA ASN A 15 3.318 11.013 -1.384 1.00 21.45 H new ATOM 0 HB2 ASN A 15 2.232 8.505 -1.545 1.00 12.53 H new ATOM 0 HB3 ASN A 15 1.519 9.051 -0.040 1.00 12.53 H new ATOM 0 HD21 ASN A 15 -0.879 10.049 -2.655 1.00 31.32 H new ATOM 0 HD22 ASN A 15 -0.274 8.572 -1.896 1.00 31.32 H new ATOM 242 N LYS A 16 3.723 10.102 1.707 1.00 1.31 N ATOM 243 CA LYS A 16 3.710 10.563 3.090 1.00 2.43 C ATOM 244 C LYS A 16 4.095 12.037 3.176 1.00 25.34 C ATOM 245 O LYS A 16 3.542 12.787 3.980 1.00 21.24 O ATOM 246 CB LYS A 16 4.669 9.724 3.938 1.00 13.22 C ATOM 247 CG LYS A 16 4.375 9.784 5.427 1.00 0.02 C ATOM 248 CD LYS A 16 4.785 8.500 6.128 1.00 35.34 C ATOM 249 CE LYS A 16 4.526 8.575 7.625 1.00 2.24 C ATOM 250 NZ LYS A 16 4.064 7.271 8.175 1.00 71.40 N ATOM 0 H LYS A 16 4.212 9.219 1.562 1.00 1.31 H new ATOM 0 HA LYS A 16 2.697 10.447 3.476 1.00 2.43 H new ATOM 0 HB2 LYS A 16 4.620 8.686 3.608 1.00 13.22 H new ATOM 0 HB3 LYS A 16 5.689 10.066 3.763 1.00 13.22 H new ATOM 0 HG2 LYS A 16 4.906 10.627 5.870 1.00 0.02 H new ATOM 0 HG3 LYS A 16 3.311 9.960 5.582 1.00 0.02 H new ATOM 0 HD2 LYS A 16 4.234 7.661 5.704 1.00 35.34 H new ATOM 0 HD3 LYS A 16 5.843 8.309 5.950 1.00 35.34 H new ATOM 0 HE2 LYS A 16 5.438 8.882 8.136 1.00 2.24 H new ATOM 0 HE3 LYS A 16 3.776 9.340 7.826 1.00 2.24 H new ATOM 0 HZ1 LYS A 16 3.899 7.364 9.198 1.00 71.40 H new ATOM 0 HZ2 LYS A 16 3.180 6.990 7.706 1.00 71.40 H new ATOM 0 HZ3 LYS A 16 4.791 6.546 8.007 1.00 71.40 H new ATOM 264 N SER A 17 5.046 12.445 2.342 1.00 23.21 N ATOM 265 CA SER A 17 5.507 13.828 2.326 1.00 51.31 C ATOM 266 C SER A 17 4.328 14.792 2.234 1.00 51.31 C ATOM 267 O SER A 17 4.039 15.528 3.177 1.00 12.43 O ATOM 268 CB SER A 17 6.460 14.057 1.151 1.00 22.04 C ATOM 269 OG SER A 17 7.376 12.983 1.021 1.00 14.10 O ATOM 0 H SER A 17 5.512 11.837 1.668 1.00 23.21 H new ATOM 0 HA SER A 17 6.039 14.019 3.258 1.00 51.31 H new ATOM 0 HB2 SER A 17 5.887 14.164 0.230 1.00 22.04 H new ATOM 0 HB3 SER A 17 7.006 14.989 1.298 1.00 22.04 H new ATOM 0 HG SER A 17 6.926 12.217 0.607 1.00 14.10 H new