USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 154 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+ -163:sc= -0.108 (180deg=-0.551) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 170:sc= -0.0989 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= -0.531 K(o=-0.53,f=-1.2) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot -150:sc= -0.608 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.311 -2.294 -1.716 1.00 1.14 N ATOM 2 CA VAL A 1 2.714 -2.344 -2.111 1.00 33.13 C ATOM 3 C VAL A 1 3.399 -1.003 -1.875 1.00 43.01 C ATOM 4 O VAL A 1 3.013 0.013 -2.453 1.00 25.23 O ATOM 5 CB VAL A 1 2.866 -2.732 -3.593 1.00 74.54 C ATOM 6 CG1 VAL A 1 4.336 -2.825 -3.973 1.00 74.33 C ATOM 7 CG2 VAL A 1 2.150 -4.044 -3.876 1.00 75.51 C ATOM 0 H1 VAL A 1 0.945 -3.262 -1.611 1.00 1.14 H new ATOM 0 H2 VAL A 1 1.223 -1.790 -0.810 1.00 1.14 H new ATOM 0 H3 VAL A 1 0.763 -1.794 -2.445 1.00 1.14 H new ATOM 0 HA VAL A 1 3.190 -3.106 -1.493 1.00 33.13 H new ATOM 0 HB VAL A 1 2.406 -1.954 -4.203 1.00 74.54 H new ATOM 0 HG11 VAL A 1 4.423 -3.100 -5.024 1.00 74.33 H new ATOM 0 HG12 VAL A 1 4.816 -1.860 -3.810 1.00 74.33 H new ATOM 0 HG13 VAL A 1 4.824 -3.581 -3.358 1.00 74.33 H new ATOM 0 HG21 VAL A 1 2.268 -4.303 -4.928 1.00 75.51 H new ATOM 0 HG22 VAL A 1 2.578 -4.833 -3.258 1.00 75.51 H new ATOM 0 HG23 VAL A 1 1.090 -3.937 -3.645 1.00 75.51 H new ATOM 17 N ALA A 2 4.419 -1.008 -1.023 1.00 0.42 N ATOM 18 CA ALA A 2 5.161 0.208 -0.712 1.00 53.35 C ATOM 19 C ALA A 2 6.632 0.064 -1.085 1.00 24.43 C ATOM 20 O ALA A 2 7.262 1.016 -1.546 1.00 23.34 O ATOM 21 CB ALA A 2 5.019 0.551 0.763 1.00 33.01 C ATOM 0 H ALA A 2 4.750 -1.841 -0.536 1.00 0.42 H new ATOM 0 HA ALA A 2 4.741 1.021 -1.304 1.00 53.35 H new ATOM 0 HB1 ALA A 2 5.578 1.461 0.980 1.00 33.01 H new ATOM 0 HB2 ALA A 2 3.967 0.706 1.001 1.00 33.01 H new ATOM 0 HB3 ALA A 2 5.410 -0.268 1.366 1.00 33.01 H new ATOM 27 N ARG A 3 7.175 -1.132 -0.881 1.00 73.50 N ATOM 28 CA ARG A 3 8.573 -1.401 -1.194 1.00 3.54 C ATOM 29 C ARG A 3 8.879 -1.063 -2.650 1.00 61.40 C ATOM 30 O ARG A 3 10.008 -0.715 -2.993 1.00 52.33 O ATOM 31 CB ARG A 3 8.908 -2.868 -0.918 1.00 14.45 C ATOM 32 CG ARG A 3 8.066 -3.846 -1.721 1.00 14.45 C ATOM 33 CD ARG A 3 8.794 -4.311 -2.971 1.00 61.45 C ATOM 34 NE ARG A 3 9.060 -5.747 -2.947 1.00 71.24 N ATOM 35 CZ ARG A 3 8.140 -6.669 -3.209 1.00 63.42 C ATOM 36 NH1 ARG A 3 6.902 -6.307 -3.514 1.00 33.54 N ATOM 37 NH2 ARG A 3 8.459 -7.957 -3.167 1.00 42.32 N ATOM 0 H ARG A 3 6.667 -1.930 -0.500 1.00 73.50 H new ATOM 0 HA ARG A 3 9.190 -0.769 -0.555 1.00 3.54 H new ATOM 0 HB2 ARG A 3 9.961 -3.040 -1.141 1.00 14.45 H new ATOM 0 HB3 ARG A 3 8.770 -3.070 0.144 1.00 14.45 H new ATOM 0 HG2 ARG A 3 7.817 -4.708 -1.102 1.00 14.45 H new ATOM 0 HG3 ARG A 3 7.125 -3.373 -2.001 1.00 14.45 H new ATOM 0 HD2 ARG A 3 8.197 -4.068 -3.850 1.00 61.45 H new ATOM 0 HD3 ARG A 3 9.735 -3.769 -3.065 1.00 61.45 H new ATOM 0 HE ARG A 3 10.003 -6.059 -2.717 1.00 71.24 H new ATOM 0 HH11 ARG A 3 6.653 -5.318 -3.548 1.00 33.54 H new ATOM 0 HH12 ARG A 3 6.198 -7.017 -3.715 1.00 33.54 H new ATOM 0 HH21 ARG A 3 9.411 -8.239 -2.933 1.00 42.32 H new ATOM 0 HH22 ARG A 3 7.752 -8.664 -3.368 1.00 42.32 H new ATOM 51 N GLY A 4 7.865 -1.171 -3.503 1.00 15.32 N ATOM 52 CA GLY A 4 8.045 -0.875 -4.912 1.00 4.31 C ATOM 53 C GLY A 4 7.453 0.464 -5.304 1.00 14.22 C ATOM 54 O GLY A 4 7.829 1.043 -6.323 1.00 63.30 O ATOM 0 H GLY A 4 6.922 -1.458 -3.243 1.00 15.32 H new ATOM 0 HA2 GLY A 4 9.109 -0.881 -5.148 1.00 4.31 H new ATOM 0 HA3 GLY A 4 7.582 -1.662 -5.507 1.00 4.31 H new ATOM 58 N TRP A 5 6.522 0.957 -4.494 1.00 61.24 N ATOM 59 CA TRP A 5 5.875 2.236 -4.763 1.00 73.24 C ATOM 60 C TRP A 5 6.761 3.397 -4.327 1.00 12.13 C ATOM 61 O TRP A 5 6.614 4.518 -4.811 1.00 44.32 O ATOM 62 CB TRP A 5 4.526 2.309 -4.045 1.00 41.13 C ATOM 63 CG TRP A 5 3.580 3.298 -4.657 1.00 64.21 C ATOM 64 CD1 TRP A 5 2.604 3.038 -5.576 1.00 32.33 C ATOM 65 CD2 TRP A 5 3.523 4.704 -4.395 1.00 42.21 C ATOM 66 NE1 TRP A 5 1.943 4.198 -5.901 1.00 20.14 N ATOM 67 CE2 TRP A 5 2.487 5.234 -5.189 1.00 45.13 C ATOM 68 CE3 TRP A 5 4.245 5.567 -3.566 1.00 15.04 C ATOM 69 CZ2 TRP A 5 2.159 6.587 -5.177 1.00 54.04 C ATOM 70 CZ3 TRP A 5 3.917 6.910 -3.555 1.00 61.53 C ATOM 71 CH2 TRP A 5 2.881 7.409 -4.356 1.00 64.10 C ATOM 0 H TRP A 5 6.199 0.491 -3.646 1.00 61.24 H new ATOM 0 HA TRP A 5 5.711 2.313 -5.838 1.00 73.24 H new ATOM 0 HB2 TRP A 5 4.064 1.322 -4.054 1.00 41.13 H new ATOM 0 HB3 TRP A 5 4.692 2.574 -3.001 1.00 41.13 H new ATOM 0 HD1 TRP A 5 2.384 2.064 -5.987 1.00 32.33 H new ATOM 0 HE1 TRP A 5 1.172 4.275 -6.565 1.00 20.14 H new ATOM 0 HE3 TRP A 5 5.045 5.191 -2.945 1.00 15.04 H new ATOM 0 HZ2 TRP A 5 1.362 6.974 -5.795 1.00 54.04 H new ATOM 0 HZ3 TRP A 5 4.468 7.586 -2.918 1.00 61.53 H new ATOM 0 HH2 TRP A 5 2.648 8.463 -4.324 1.00 64.10 H new ATOM 82 N GLY A 6 7.681 3.121 -3.408 1.00 24.22 N ATOM 83 CA GLY A 6 8.578 4.153 -2.922 1.00 13.53 C ATOM 84 C GLY A 6 9.876 4.208 -3.702 1.00 4.15 C ATOM 85 O GLY A 6 10.901 4.653 -3.184 1.00 12.41 O ATOM 0 H GLY A 6 7.821 2.201 -2.991 1.00 24.22 H new ATOM 0 HA2 GLY A 6 8.080 5.121 -2.983 1.00 13.53 H new ATOM 0 HA3 GLY A 6 8.798 3.973 -1.870 1.00 13.53 H new ATOM 89 N ARG A 7 9.835 3.753 -4.949 1.00 61.44 N ATOM 90 CA ARG A 7 11.019 3.749 -5.801 1.00 34.22 C ATOM 91 C ARG A 7 10.784 4.575 -7.062 1.00 14.21 C ATOM 92 O ARG A 7 11.561 5.475 -7.382 1.00 20.30 O ATOM 93 CB ARG A 7 11.395 2.316 -6.180 1.00 64.43 C ATOM 94 CG ARG A 7 12.806 1.928 -5.769 1.00 65.23 C ATOM 95 CD ARG A 7 13.054 0.440 -5.962 1.00 72.24 C ATOM 96 NE ARG A 7 13.298 0.103 -7.362 1.00 63.32 N ATOM 97 CZ ARG A 7 13.397 -1.143 -7.811 1.00 65.55 C ATOM 98 NH1 ARG A 7 13.273 -2.165 -6.975 1.00 41.05 N ATOM 99 NH2 ARG A 7 13.621 -1.370 -9.100 1.00 11.33 N ATOM 0 H ARG A 7 8.995 3.382 -5.393 1.00 61.44 H new ATOM 0 HA ARG A 7 11.840 4.197 -5.242 1.00 34.22 H new ATOM 0 HB2 ARG A 7 10.688 1.629 -5.715 1.00 64.43 H new ATOM 0 HB3 ARG A 7 11.294 2.196 -7.259 1.00 64.43 H new ATOM 0 HG2 ARG A 7 13.527 2.497 -6.356 1.00 65.23 H new ATOM 0 HG3 ARG A 7 12.967 2.192 -4.724 1.00 65.23 H new ATOM 0 HD2 ARG A 7 13.910 0.134 -5.361 1.00 72.24 H new ATOM 0 HD3 ARG A 7 12.193 -0.121 -5.599 1.00 72.24 H new ATOM 0 HE ARG A 7 13.398 0.866 -8.031 1.00 63.32 H new ATOM 0 HH11 ARG A 7 13.101 -1.995 -5.984 1.00 41.05 H new ATOM 0 HH12 ARG A 7 13.350 -3.121 -7.323 1.00 41.05 H new ATOM 0 HH21 ARG A 7 13.717 -0.587 -9.747 1.00 11.33 H new ATOM 0 HH22 ARG A 7 13.697 -2.327 -9.444 1.00 11.33 H new ATOM 113 N LYS A 8 9.707 4.264 -7.775 1.00 74.40 N ATOM 114 CA LYS A 8 9.367 4.977 -9.001 1.00 25.42 C ATOM 115 C LYS A 8 9.399 6.485 -8.779 1.00 52.40 C ATOM 116 O LYS A 8 10.354 7.159 -9.166 1.00 42.41 O ATOM 117 CB LYS A 8 7.983 4.552 -9.496 1.00 21.12 C ATOM 118 CG LYS A 8 8.023 3.459 -10.550 1.00 30.01 C ATOM 119 CD LYS A 8 7.588 2.119 -9.981 1.00 12.14 C ATOM 120 CE LYS A 8 7.315 1.107 -11.083 1.00 52.30 C ATOM 121 NZ LYS A 8 5.863 0.802 -11.208 1.00 54.05 N ATOM 0 H LYS A 8 9.054 3.522 -7.525 1.00 74.40 H new ATOM 0 HA LYS A 8 10.109 4.723 -9.758 1.00 25.42 H new ATOM 0 HB2 LYS A 8 7.394 4.205 -8.647 1.00 21.12 H new ATOM 0 HB3 LYS A 8 7.470 5.422 -9.906 1.00 21.12 H new ATOM 0 HG2 LYS A 8 7.373 3.730 -11.382 1.00 30.01 H new ATOM 0 HG3 LYS A 8 9.034 3.375 -10.950 1.00 30.01 H new ATOM 0 HD2 LYS A 8 8.363 1.736 -9.317 1.00 12.14 H new ATOM 0 HD3 LYS A 8 6.690 2.253 -9.378 1.00 12.14 H new ATOM 0 HE2 LYS A 8 7.688 1.493 -12.032 1.00 52.30 H new ATOM 0 HE3 LYS A 8 7.863 0.188 -10.876 1.00 52.30 H new ATOM 0 HZ1 LYS A 8 5.718 0.109 -11.969 1.00 54.05 H new ATOM 0 HZ2 LYS A 8 5.512 0.410 -10.311 1.00 54.05 H new ATOM 0 HZ3 LYS A 8 5.343 1.675 -11.431 1.00 54.05 H new ATOM 135 N CYS A 9 8.350 7.009 -8.154 1.00 23.44 N ATOM 136 CA CYS A 9 8.258 8.438 -7.880 1.00 4.43 C ATOM 137 C CYS A 9 9.428 8.903 -7.019 1.00 3.24 C ATOM 138 O CYS A 9 9.631 8.434 -5.898 1.00 44.44 O ATOM 139 CB CYS A 9 6.936 8.761 -7.182 1.00 42.34 C ATOM 140 SG CYS A 9 5.517 8.859 -8.299 1.00 23.51 S ATOM 0 H CYS A 9 7.551 6.465 -7.828 1.00 23.44 H new ATOM 0 HA CYS A 9 8.297 8.968 -8.832 1.00 4.43 H new ATOM 0 HB2 CYS A 9 6.740 7.999 -6.428 1.00 42.34 H new ATOM 0 HB3 CYS A 9 7.037 9.710 -6.656 1.00 42.34 H new ATOM 0 HG CYS A 9 4.421 8.922 -7.603 1.00 23.51 H new ATOM 146 N PRO A 10 10.218 9.846 -7.553 1.00 5.43 N ATOM 147 CA PRO A 10 11.383 10.395 -6.850 1.00 74.54 C ATOM 148 C PRO A 10 10.986 11.262 -5.660 1.00 64.43 C ATOM 149 O PRO A 10 11.477 11.068 -4.547 1.00 45.34 O ATOM 150 CB PRO A 10 12.077 11.240 -7.921 1.00 14.41 C ATOM 151 CG PRO A 10 10.992 11.611 -8.873 1.00 23.02 C ATOM 152 CD PRO A 10 10.036 10.451 -8.883 1.00 71.40 C ATOM 0 HA PRO A 10 12.014 9.611 -6.431 1.00 74.54 H new ATOM 0 HB2 PRO A 10 12.542 12.125 -7.487 1.00 14.41 H new ATOM 0 HB3 PRO A 10 12.866 10.677 -8.420 1.00 14.41 H new ATOM 0 HG2 PRO A 10 10.492 12.526 -8.557 1.00 23.02 H new ATOM 0 HG3 PRO A 10 11.393 11.795 -9.870 1.00 23.02 H new ATOM 0 HD2 PRO A 10 9.008 10.779 -9.038 1.00 71.40 H new ATOM 0 HD3 PRO A 10 10.269 9.745 -9.680 1.00 71.40 H new ATOM 160 N LEU A 11 10.096 12.217 -5.901 1.00 54.22 N ATOM 161 CA LEU A 11 9.633 13.115 -4.848 1.00 74.53 C ATOM 162 C LEU A 11 8.258 12.693 -4.339 1.00 53.25 C ATOM 163 O LEU A 11 7.856 13.054 -3.233 1.00 24.22 O ATOM 164 CB LEU A 11 9.579 14.554 -5.364 1.00 60.53 C ATOM 165 CG LEU A 11 8.330 14.935 -6.160 1.00 43.21 C ATOM 166 CD1 LEU A 11 7.370 15.736 -5.294 1.00 72.34 C ATOM 167 CD2 LEU A 11 8.711 15.722 -7.405 1.00 44.44 C ATOM 0 H LEU A 11 9.680 12.390 -6.816 1.00 54.22 H new ATOM 0 HA LEU A 11 10.340 13.059 -4.020 1.00 74.53 H new ATOM 0 HB2 LEU A 11 9.662 15.228 -4.511 1.00 60.53 H new ATOM 0 HB3 LEU A 11 10.453 14.727 -5.992 1.00 60.53 H new ATOM 0 HG LEU A 11 7.828 14.020 -6.473 1.00 43.21 H new ATOM 0 HD11 LEU A 11 6.487 15.999 -5.877 1.00 72.34 H new ATOM 0 HD12 LEU A 11 7.072 15.138 -4.433 1.00 72.34 H new ATOM 0 HD13 LEU A 11 7.862 16.646 -4.951 1.00 72.34 H new ATOM 0 HD21 LEU A 11 7.810 15.985 -7.959 1.00 44.44 H new ATOM 0 HD22 LEU A 11 9.236 16.632 -7.114 1.00 44.44 H new ATOM 0 HD23 LEU A 11 9.360 15.114 -8.035 1.00 44.44 H new ATOM 179 N PHE A 12 7.541 11.926 -5.154 1.00 13.01 N ATOM 180 CA PHE A 12 6.211 11.454 -4.786 1.00 11.01 C ATOM 181 C PHE A 12 6.260 10.005 -4.310 1.00 64.04 C ATOM 182 O PHE A 12 5.235 9.416 -3.972 1.00 31.15 O ATOM 183 CB PHE A 12 5.255 11.580 -5.974 1.00 12.41 C ATOM 184 CG PHE A 12 4.191 12.623 -5.779 1.00 62.21 C ATOM 185 CD1 PHE A 12 2.897 12.402 -6.222 1.00 11.14 C ATOM 186 CD2 PHE A 12 4.486 13.824 -5.154 1.00 32.21 C ATOM 187 CE1 PHE A 12 1.916 13.359 -6.044 1.00 14.25 C ATOM 188 CE2 PHE A 12 3.509 14.784 -4.973 1.00 13.23 C ATOM 189 CZ PHE A 12 2.222 14.552 -5.419 1.00 43.21 C ATOM 0 H PHE A 12 7.859 11.618 -6.073 1.00 13.01 H new ATOM 0 HA PHE A 12 5.846 12.075 -3.967 1.00 11.01 H new ATOM 0 HB2 PHE A 12 5.829 11.821 -6.868 1.00 12.41 H new ATOM 0 HB3 PHE A 12 4.779 10.616 -6.151 1.00 12.41 H new ATOM 0 HD1 PHE A 12 2.652 11.471 -6.712 1.00 11.14 H new ATOM 0 HD2 PHE A 12 5.491 14.012 -4.805 1.00 32.21 H new ATOM 0 HE1 PHE A 12 0.911 13.174 -6.393 1.00 14.25 H new ATOM 0 HE2 PHE A 12 3.751 15.715 -4.483 1.00 13.23 H new ATOM 0 HZ PHE A 12 1.457 15.302 -5.279 1.00 43.21 H new ATOM 199 N GLY A 13 7.462 9.436 -4.289 1.00 70.10 N ATOM 200 CA GLY A 13 7.624 8.061 -3.855 1.00 31.23 C ATOM 201 C GLY A 13 6.921 7.781 -2.541 1.00 2.10 C ATOM 202 O GLY A 13 6.573 6.638 -2.245 1.00 24.20 O ATOM 0 H GLY A 13 8.326 9.903 -4.565 1.00 70.10 H new ATOM 0 HA2 GLY A 13 7.233 7.393 -4.622 1.00 31.23 H new ATOM 0 HA3 GLY A 13 8.686 7.839 -3.750 1.00 31.23 H new ATOM 206 N LYS A 14 6.713 8.827 -1.749 1.00 54.40 N ATOM 207 CA LYS A 14 6.047 8.690 -0.459 1.00 3.42 C ATOM 208 C LYS A 14 4.811 9.581 -0.387 1.00 2.12 C ATOM 209 O LYS A 14 4.876 10.710 0.097 1.00 51.54 O ATOM 210 CB LYS A 14 7.011 9.045 0.675 1.00 4.25 C ATOM 211 CG LYS A 14 7.847 10.283 0.399 1.00 40.03 C ATOM 212 CD LYS A 14 8.380 10.895 1.683 1.00 22.44 C ATOM 213 CE LYS A 14 8.825 12.334 1.473 1.00 62.31 C ATOM 214 NZ LYS A 14 10.215 12.413 0.944 1.00 71.23 N ATOM 0 H LYS A 14 6.996 9.780 -1.978 1.00 54.40 H new ATOM 0 HA LYS A 14 5.732 7.652 -0.349 1.00 3.42 H new ATOM 0 HB2 LYS A 14 6.440 9.199 1.591 1.00 4.25 H new ATOM 0 HB3 LYS A 14 7.676 8.200 0.853 1.00 4.25 H new ATOM 0 HG2 LYS A 14 8.680 10.022 -0.254 1.00 40.03 H new ATOM 0 HG3 LYS A 14 7.244 11.019 -0.133 1.00 40.03 H new ATOM 0 HD2 LYS A 14 7.608 10.861 2.451 1.00 22.44 H new ATOM 0 HD3 LYS A 14 9.219 10.303 2.048 1.00 22.44 H new ATOM 0 HE2 LYS A 14 8.144 12.827 0.780 1.00 62.31 H new ATOM 0 HE3 LYS A 14 8.765 12.874 2.418 1.00 62.31 H new ATOM 0 HZ1 LYS A 14 10.481 13.410 0.815 1.00 71.23 H new ATOM 0 HZ2 LYS A 14 10.869 11.965 1.617 1.00 71.23 H new ATOM 0 HZ3 LYS A 14 10.267 11.919 0.030 1.00 71.23 H new ATOM 228 N ASN A 15 3.686 9.064 -0.870 1.00 11.23 N ATOM 229 CA ASN A 15 2.435 9.813 -0.859 1.00 15.02 C ATOM 230 C ASN A 15 2.208 10.474 0.497 1.00 1.43 C ATOM 231 O ASN A 15 1.753 11.616 0.576 1.00 61.21 O ATOM 232 CB ASN A 15 1.261 8.890 -1.191 1.00 34.32 C ATOM 233 CG ASN A 15 1.039 7.831 -0.128 1.00 23.20 C ATOM 234 OD1 ASN A 15 0.355 8.068 0.867 1.00 35.12 O ATOM 235 ND2 ASN A 15 1.620 6.655 -0.335 1.00 21.41 N ATOM 0 H ASN A 15 3.615 8.130 -1.274 1.00 11.23 H new ATOM 0 HA ASN A 15 2.501 10.593 -1.617 1.00 15.02 H new ATOM 0 HB2 ASN A 15 0.355 9.485 -1.302 1.00 34.32 H new ATOM 0 HB3 ASN A 15 1.443 8.405 -2.150 1.00 34.32 H new ATOM 0 HD21 ASN A 15 1.508 5.904 0.346 1.00 21.41 H new ATOM 0 HD22 ASN A 15 2.179 6.503 -1.175 1.00 21.41 H new ATOM 242 N LYS A 16 2.529 9.750 1.564 1.00 62.23 N ATOM 243 CA LYS A 16 2.363 10.265 2.918 1.00 44.04 C ATOM 244 C LYS A 16 2.865 11.702 3.018 1.00 21.01 C ATOM 245 O LYS A 16 2.303 12.516 3.751 1.00 71.22 O ATOM 246 CB LYS A 16 3.113 9.381 3.917 1.00 33.11 C ATOM 247 CG LYS A 16 2.678 7.926 3.888 1.00 74.05 C ATOM 248 CD LYS A 16 1.228 7.769 4.315 1.00 22.54 C ATOM 249 CE LYS A 16 0.867 6.307 4.532 1.00 55.10 C ATOM 250 NZ LYS A 16 0.072 6.111 5.776 1.00 72.21 N ATOM 0 H LYS A 16 2.906 8.803 1.517 1.00 62.23 H new ATOM 0 HA LYS A 16 1.300 10.252 3.158 1.00 44.04 H new ATOM 0 HB2 LYS A 16 4.181 9.436 3.708 1.00 33.11 H new ATOM 0 HB3 LYS A 16 2.964 9.776 4.922 1.00 33.11 H new ATOM 0 HG2 LYS A 16 2.807 7.527 2.882 1.00 74.05 H new ATOM 0 HG3 LYS A 16 3.318 7.341 4.548 1.00 74.05 H new ATOM 0 HD2 LYS A 16 1.056 8.328 5.235 1.00 22.54 H new ATOM 0 HD3 LYS A 16 0.575 8.197 3.555 1.00 22.54 H new ATOM 0 HE2 LYS A 16 0.299 5.942 3.676 1.00 55.10 H new ATOM 0 HE3 LYS A 16 1.779 5.712 4.586 1.00 55.10 H new ATOM 0 HZ1 LYS A 16 -0.154 5.102 5.888 1.00 72.21 H new ATOM 0 HZ2 LYS A 16 0.624 6.435 6.596 1.00 72.21 H new ATOM 0 HZ3 LYS A 16 -0.810 6.659 5.714 1.00 72.21 H new ATOM 264 N SER A 17 3.925 12.007 2.276 1.00 0.34 N ATOM 265 CA SER A 17 4.504 13.346 2.284 1.00 35.22 C ATOM 266 C SER A 17 3.425 14.405 2.079 1.00 72.02 C ATOM 267 O SER A 17 3.212 15.264 2.935 1.00 73.32 O ATOM 268 CB SER A 17 5.570 13.470 1.194 1.00 20.33 C ATOM 269 OG SER A 17 6.605 14.353 1.591 1.00 31.44 O ATOM 0 H SER A 17 4.400 11.346 1.662 1.00 0.34 H new ATOM 0 HA SER A 17 4.969 13.509 3.257 1.00 35.22 H new ATOM 0 HB2 SER A 17 5.989 12.487 0.977 1.00 20.33 H new ATOM 0 HB3 SER A 17 5.113 13.831 0.273 1.00 20.33 H new ATOM 0 HG SER A 17 6.986 14.787 0.799 1.00 31.44 H new ATOM 275 N ARG A 18 2.747 14.337 0.937 1.00 24.04 N ATOM 276 CA ARG A 18 1.692 15.290 0.618 1.00 55.13 C ATOM 277 C ARG A 18 0.315 14.667 0.828 1.00 33.13 C ATOM 278 O ARG A 18 -0.051 14.310 1.948 1.00 21.52 O ATOM 279 CB ARG A 18 1.830 15.771 -0.828 1.00 32.01 C ATOM 280 CG ARG A 18 2.715 16.997 -0.980 1.00 14.42 C ATOM 281 CD ARG A 18 1.982 18.267 -0.573 1.00 62.42 C ATOM 282 NE ARG A 18 2.796 19.460 -0.786 1.00 4.35 N ATOM 283 CZ ARG A 18 3.826 19.794 -0.015 1.00 50.15 C ATOM 284 NH1 ARG A 18 4.166 19.028 1.012 1.00 74.11 N ATOM 285 NH2 ARG A 18 4.519 20.896 -0.273 1.00 14.32 N ATOM 0 H ARG A 18 2.910 13.632 0.218 1.00 24.04 H new ATOM 0 HA ARG A 18 1.793 16.143 1.289 1.00 55.13 H new ATOM 0 HB2 ARG A 18 2.238 14.962 -1.434 1.00 32.01 H new ATOM 0 HB3 ARG A 18 0.840 15.997 -1.223 1.00 32.01 H new ATOM 0 HG2 ARG A 18 3.609 16.880 -0.368 1.00 14.42 H new ATOM 0 HG3 ARG A 18 3.046 17.082 -2.015 1.00 14.42 H new ATOM 0 HD2 ARG A 18 1.058 18.352 -1.145 1.00 62.42 H new ATOM 0 HD3 ARG A 18 1.701 18.203 0.478 1.00 62.42 H new ATOM 0 HE ARG A 18 2.562 20.070 -1.569 1.00 4.35 H new ATOM 0 HH11 ARG A 18 3.637 18.179 1.213 1.00 74.11 H new ATOM 0 HH12 ARG A 18 4.957 19.287 1.602 1.00 74.11 H new ATOM 0 HH21 ARG A 18 4.261 21.487 -1.063 1.00 14.32 H new ATOM 0 HH22 ARG A 18 5.309 21.152 0.319 1.00 14.32 H new TER 299 ARG A 18