USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 120 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 17 ASN : amide:sc= 0 X(o=0,f=0.34) USER MOD Set 1.2: A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 VAL N :NH3+ 177:sc= -0.458 (180deg=-0.498) USER MOD Single : A 2 TYR OH : rot -119:sc= 1.28 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot -77:sc= 0.392 USER MOD Single : A 11 CYS SG : rot 180:sc= -0.433 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.464 0.201 0.144 1.00 62.34 N ATOM 2 CA VAL A 1 2.229 0.193 -1.098 1.00 20.13 C ATOM 3 C VAL A 1 1.407 0.753 -2.253 1.00 70.53 C ATOM 4 O VAL A 1 1.952 1.135 -3.289 1.00 23.12 O ATOM 5 CB VAL A 1 2.700 -1.229 -1.458 1.00 53.31 C ATOM 6 CG1 VAL A 1 1.508 -2.155 -1.643 1.00 74.21 C ATOM 7 CG2 VAL A 1 3.564 -1.202 -2.710 1.00 31.14 C ATOM 0 H1 VAL A 1 2.029 -0.232 0.902 1.00 62.34 H new ATOM 0 H2 VAL A 1 1.231 1.181 0.402 1.00 62.34 H new ATOM 0 H3 VAL A 1 0.586 -0.341 0.014 1.00 62.34 H new ATOM 0 HA VAL A 1 3.101 0.826 -0.937 1.00 20.13 H new ATOM 0 HB VAL A 1 3.304 -1.613 -0.636 1.00 53.31 H new ATOM 0 HG11 VAL A 1 1.860 -3.155 -1.897 1.00 74.21 H new ATOM 0 HG12 VAL A 1 0.933 -2.197 -0.718 1.00 74.21 H new ATOM 0 HG13 VAL A 1 0.876 -1.778 -2.447 1.00 74.21 H new ATOM 0 HG21 VAL A 1 3.888 -2.215 -2.950 1.00 31.14 H new ATOM 0 HG22 VAL A 1 2.987 -0.799 -3.542 1.00 31.14 H new ATOM 0 HG23 VAL A 1 4.437 -0.573 -2.536 1.00 31.14 H new ATOM 17 N TYR A 2 0.092 0.798 -2.069 1.00 3.11 N ATOM 18 CA TYR A 2 -0.806 1.309 -3.097 1.00 53.50 C ATOM 19 C TYR A 2 -1.604 2.502 -2.579 1.00 14.01 C ATOM 20 O TYR A 2 -2.830 2.463 -2.474 1.00 15.00 O ATOM 21 CB TYR A 2 -1.759 0.208 -3.565 1.00 13.23 C ATOM 22 CG TYR A 2 -2.275 0.411 -4.972 1.00 24.43 C ATOM 23 CD1 TYR A 2 -1.573 -0.078 -6.067 1.00 31.33 C ATOM 24 CD2 TYR A 2 -3.464 1.090 -5.206 1.00 2.11 C ATOM 25 CE1 TYR A 2 -2.040 0.105 -7.354 1.00 2.01 C ATOM 26 CE2 TYR A 2 -3.939 1.277 -6.490 1.00 21.24 C ATOM 27 CZ TYR A 2 -3.223 0.783 -7.560 1.00 72.12 C ATOM 28 OH TYR A 2 -3.692 0.966 -8.841 1.00 12.42 O ATOM 0 H TYR A 2 -0.375 0.487 -1.217 1.00 3.11 H new ATOM 0 HA TYR A 2 -0.200 1.639 -3.941 1.00 53.50 H new ATOM 0 HB2 TYR A 2 -1.246 -0.752 -3.510 1.00 13.23 H new ATOM 0 HB3 TYR A 2 -2.606 0.157 -2.880 1.00 13.23 H new ATOM 0 HD1 TYR A 2 -0.647 -0.610 -5.909 1.00 31.33 H new ATOM 0 HD2 TYR A 2 -4.027 1.478 -4.370 1.00 2.11 H new ATOM 0 HE1 TYR A 2 -1.482 -0.281 -8.194 1.00 2.01 H new ATOM 0 HE2 TYR A 2 -4.866 1.807 -6.655 1.00 21.24 H new ATOM 0 HH TYR A 2 -3.748 1.925 -9.035 1.00 12.42 H new ATOM 38 N PRO A 3 -0.893 3.590 -2.247 1.00 62.42 N ATOM 39 CA PRO A 3 -1.513 4.815 -1.736 1.00 2.44 C ATOM 40 C PRO A 3 -2.318 5.548 -2.804 1.00 23.51 C ATOM 41 O PRO A 3 -2.856 6.627 -2.559 1.00 3.51 O ATOM 42 CB PRO A 3 -0.315 5.661 -1.295 1.00 15.21 C ATOM 43 CG PRO A 3 0.820 5.173 -2.127 1.00 12.20 C ATOM 44 CD PRO A 3 0.572 3.706 -2.347 1.00 13.43 C ATOM 0 HA PRO A 3 -2.225 4.608 -0.937 1.00 2.44 H new ATOM 0 HB2 PRO A 3 -0.498 6.723 -1.459 1.00 15.21 H new ATOM 0 HB3 PRO A 3 -0.110 5.534 -0.232 1.00 15.21 H new ATOM 0 HG2 PRO A 3 0.866 5.707 -3.076 1.00 12.20 H new ATOM 0 HG3 PRO A 3 1.772 5.336 -1.622 1.00 12.20 H new ATOM 0 HD2 PRO A 3 0.936 3.378 -3.321 1.00 13.43 H new ATOM 0 HD3 PRO A 3 1.076 3.096 -1.597 1.00 13.43 H new ATOM 52 N PHE A 4 -2.397 4.953 -3.990 1.00 24.02 N ATOM 53 CA PHE A 4 -3.136 5.549 -5.096 1.00 41.33 C ATOM 54 C PHE A 4 -4.632 5.582 -4.796 1.00 63.53 C ATOM 55 O PHE A 4 -5.084 6.320 -3.922 1.00 32.43 O ATOM 56 CB PHE A 4 -2.880 4.769 -6.388 1.00 10.54 C ATOM 57 CG PHE A 4 -1.423 4.543 -6.672 1.00 43.13 C ATOM 58 CD1 PHE A 4 -0.745 3.485 -6.088 1.00 13.34 C ATOM 59 CD2 PHE A 4 -0.730 5.388 -7.525 1.00 75.30 C ATOM 60 CE1 PHE A 4 0.596 3.275 -6.347 1.00 52.34 C ATOM 61 CE2 PHE A 4 0.611 5.182 -7.789 1.00 13.40 C ATOM 62 CZ PHE A 4 1.274 4.124 -7.200 1.00 44.10 C ATOM 0 H PHE A 4 -1.958 4.059 -4.209 1.00 24.02 H new ATOM 0 HA PHE A 4 -2.786 6.574 -5.223 1.00 41.33 H new ATOM 0 HB2 PHE A 4 -3.384 3.804 -6.327 1.00 10.54 H new ATOM 0 HB3 PHE A 4 -3.325 5.309 -7.223 1.00 10.54 H new ATOM 0 HD1 PHE A 4 -1.271 2.817 -5.422 1.00 13.34 H new ATOM 0 HD2 PHE A 4 -1.244 6.217 -7.989 1.00 75.30 H new ATOM 0 HE1 PHE A 4 1.113 2.448 -5.883 1.00 52.34 H new ATOM 0 HE2 PHE A 4 1.139 5.848 -8.455 1.00 13.40 H new ATOM 0 HZ PHE A 4 2.321 3.960 -7.406 1.00 44.10 H new ATOM 72 N MET A 5 -5.394 4.776 -5.529 1.00 25.10 N ATOM 73 CA MET A 5 -6.838 4.711 -5.341 1.00 53.43 C ATOM 74 C MET A 5 -7.196 4.737 -3.859 1.00 24.34 C ATOM 75 O MET A 5 -8.201 5.326 -3.463 1.00 74.02 O ATOM 76 CB MET A 5 -7.403 3.447 -5.992 1.00 43.34 C ATOM 77 CG MET A 5 -8.246 3.724 -7.226 1.00 51.04 C ATOM 78 SD MET A 5 -9.488 2.450 -7.519 1.00 14.34 S ATOM 79 CE MET A 5 -8.516 1.222 -8.387 1.00 52.13 C ATOM 0 H MET A 5 -5.035 4.159 -6.258 1.00 25.10 H new ATOM 0 HA MET A 5 -7.280 5.585 -5.818 1.00 53.43 H new ATOM 0 HB2 MET A 5 -6.578 2.789 -6.266 1.00 43.34 H new ATOM 0 HB3 MET A 5 -8.009 2.911 -5.261 1.00 43.34 H new ATOM 0 HG2 MET A 5 -8.740 4.689 -7.114 1.00 51.04 H new ATOM 0 HG3 MET A 5 -7.595 3.798 -8.097 1.00 51.04 H new ATOM 0 HE1 MET A 5 -9.147 0.369 -8.637 1.00 52.13 H new ATOM 0 HE2 MET A 5 -8.114 1.657 -9.302 1.00 52.13 H new ATOM 0 HE3 MET A 5 -7.695 0.892 -7.751 1.00 52.13 H new ATOM 89 N TRP A 6 -6.366 4.094 -3.044 1.00 55.11 N ATOM 90 CA TRP A 6 -6.596 4.043 -1.605 1.00 11.24 C ATOM 91 C TRP A 6 -7.075 5.393 -1.082 1.00 3.04 C ATOM 92 O TRP A 6 -8.251 5.565 -0.766 1.00 52.40 O ATOM 93 CB TRP A 6 -5.317 3.625 -0.878 1.00 1.12 C ATOM 94 CG TRP A 6 -5.410 2.270 -0.243 1.00 42.53 C ATOM 95 CD1 TRP A 6 -4.908 1.099 -0.735 1.00 14.13 C ATOM 96 CD2 TRP A 6 -6.045 1.948 0.999 1.00 64.22 C ATOM 97 NE1 TRP A 6 -5.193 0.068 0.127 1.00 33.51 N ATOM 98 CE2 TRP A 6 -5.889 0.562 1.199 1.00 43.14 C ATOM 99 CE3 TRP A 6 -6.727 2.695 1.963 1.00 74.54 C ATOM 100 CZ2 TRP A 6 -6.392 -0.089 2.322 1.00 52.04 C ATOM 101 CZ3 TRP A 6 -7.227 2.047 3.076 1.00 22.24 C ATOM 102 CH2 TRP A 6 -7.057 0.667 3.249 1.00 24.30 C ATOM 0 H TRP A 6 -5.529 3.601 -3.355 1.00 55.11 H new ATOM 0 HA TRP A 6 -7.373 3.303 -1.412 1.00 11.24 H new ATOM 0 HB2 TRP A 6 -4.487 3.631 -1.585 1.00 1.12 H new ATOM 0 HB3 TRP A 6 -5.086 4.363 -0.110 1.00 1.12 H new ATOM 0 HD1 TRP A 6 -4.367 0.998 -1.664 1.00 14.13 H new ATOM 0 HE1 TRP A 6 -4.929 -0.908 -0.009 1.00 33.51 H new ATOM 0 HE3 TRP A 6 -6.861 3.760 1.840 1.00 74.54 H new ATOM 0 HZ2 TRP A 6 -6.262 -1.153 2.457 1.00 52.04 H new ATOM 0 HZ3 TRP A 6 -7.758 2.614 3.826 1.00 22.24 H new ATOM 0 HH2 TRP A 6 -7.459 0.191 4.131 1.00 24.30 H new ATOM 113 N GLY A 7 -6.154 6.349 -0.992 1.00 74.35 N ATOM 114 CA GLY A 7 -6.503 7.671 -0.507 1.00 40.20 C ATOM 115 C GLY A 7 -6.765 8.652 -1.633 1.00 20.40 C ATOM 116 O GLY A 7 -7.144 9.797 -1.393 1.00 31.05 O ATOM 0 H GLY A 7 -5.173 6.231 -1.246 1.00 74.35 H new ATOM 0 HA2 GLY A 7 -7.390 7.601 0.123 1.00 40.20 H new ATOM 0 HA3 GLY A 7 -5.696 8.049 0.120 1.00 40.20 H new ATOM 120 N GLY A 8 -6.561 8.202 -2.867 1.00 64.54 N ATOM 121 CA GLY A 8 -6.780 9.061 -4.016 1.00 75.31 C ATOM 122 C GLY A 8 -5.699 8.911 -5.068 1.00 21.15 C ATOM 123 O GLY A 8 -4.666 9.577 -5.004 1.00 51.14 O ATOM 0 H GLY A 8 -6.248 7.258 -3.092 1.00 64.54 H new ATOM 0 HA2 GLY A 8 -7.748 8.829 -4.459 1.00 75.31 H new ATOM 0 HA3 GLY A 8 -6.820 10.099 -3.687 1.00 75.31 H new ATOM 127 N ALA A 9 -5.935 8.032 -6.036 1.00 53.54 N ATOM 128 CA ALA A 9 -4.973 7.798 -7.106 1.00 33.40 C ATOM 129 C ALA A 9 -4.505 9.112 -7.722 1.00 33.22 C ATOM 130 O ALA A 9 -5.318 9.966 -8.077 1.00 3.33 O ATOM 131 CB ALA A 9 -5.580 6.899 -8.173 1.00 62.33 C ATOM 0 H ALA A 9 -6.784 7.470 -6.101 1.00 53.54 H new ATOM 0 HA ALA A 9 -4.104 7.299 -6.677 1.00 33.40 H new ATOM 0 HB1 ALA A 9 -4.851 6.732 -8.966 1.00 62.33 H new ATOM 0 HB2 ALA A 9 -5.858 5.943 -7.729 1.00 62.33 H new ATOM 0 HB3 ALA A 9 -6.467 7.377 -8.590 1.00 62.33 H new ATOM 137 N TYR A 10 -3.192 9.267 -7.845 1.00 41.13 N ATOM 138 CA TYR A 10 -2.616 10.479 -8.416 1.00 1.25 C ATOM 139 C TYR A 10 -1.528 10.140 -9.430 1.00 4.24 C ATOM 140 O TYR A 10 -0.691 10.980 -9.763 1.00 51.43 O ATOM 141 CB TYR A 10 -2.040 11.365 -7.309 1.00 61.42 C ATOM 142 CG TYR A 10 -1.828 10.638 -6.001 1.00 23.54 C ATOM 143 CD1 TYR A 10 -1.300 9.353 -5.975 1.00 64.51 C ATOM 144 CD2 TYR A 10 -2.156 11.235 -4.790 1.00 31.21 C ATOM 145 CE1 TYR A 10 -1.105 8.684 -4.782 1.00 65.10 C ATOM 146 CE2 TYR A 10 -1.963 10.574 -3.592 1.00 51.41 C ATOM 147 CZ TYR A 10 -1.437 9.299 -3.593 1.00 53.23 C ATOM 148 OH TYR A 10 -1.245 8.637 -2.402 1.00 41.52 O ATOM 0 H TYR A 10 -2.506 8.569 -7.557 1.00 41.13 H new ATOM 0 HA TYR A 10 -3.410 11.021 -8.930 1.00 1.25 H new ATOM 0 HB2 TYR A 10 -1.088 11.778 -7.644 1.00 61.42 H new ATOM 0 HB3 TYR A 10 -2.712 12.207 -7.142 1.00 61.42 H new ATOM 0 HD1 TYR A 10 -1.037 8.869 -6.904 1.00 64.51 H new ATOM 0 HD2 TYR A 10 -2.569 12.233 -4.785 1.00 31.21 H new ATOM 0 HE1 TYR A 10 -0.695 7.685 -4.781 1.00 65.10 H new ATOM 0 HE2 TYR A 10 -2.223 11.053 -2.660 1.00 51.41 H new ATOM 0 HH TYR A 10 -1.958 7.977 -2.276 1.00 41.52 H new ATOM 158 N CYS A 11 -1.546 8.904 -9.916 1.00 40.40 N ATOM 159 CA CYS A 11 -0.561 8.452 -10.892 1.00 51.35 C ATOM 160 C CYS A 11 -1.243 7.798 -12.089 1.00 70.53 C ATOM 161 O CYS A 11 -1.705 8.480 -13.004 1.00 33.02 O ATOM 162 CB CYS A 11 0.415 7.469 -10.245 1.00 61.13 C ATOM 163 SG CYS A 11 1.681 8.253 -9.220 1.00 24.31 S ATOM 0 H CYS A 11 -2.232 8.197 -9.650 1.00 40.40 H new ATOM 0 HA CYS A 11 -0.008 9.323 -11.243 1.00 51.35 H new ATOM 0 HB2 CYS A 11 -0.148 6.764 -9.633 1.00 61.13 H new ATOM 0 HB3 CYS A 11 0.904 6.890 -11.029 1.00 61.13 H new ATOM 0 HG CYS A 11 2.457 7.340 -8.715 1.00 24.31 H new ATOM 169 N PHE A 12 -1.301 6.470 -12.077 1.00 63.15 N ATOM 170 CA PHE A 12 -1.924 5.722 -13.163 1.00 43.03 C ATOM 171 C PHE A 12 -3.315 6.267 -13.471 1.00 52.40 C ATOM 172 O PHE A 12 -3.878 5.999 -14.533 1.00 43.34 O ATOM 173 CB PHE A 12 -2.014 4.238 -12.803 1.00 24.22 C ATOM 174 CG PHE A 12 -3.039 3.938 -11.747 1.00 3.54 C ATOM 175 CD1 PHE A 12 -3.136 4.729 -10.613 1.00 23.13 C ATOM 176 CD2 PHE A 12 -3.905 2.866 -11.887 1.00 51.34 C ATOM 177 CE1 PHE A 12 -4.078 4.456 -9.639 1.00 51.50 C ATOM 178 CE2 PHE A 12 -4.850 2.589 -10.917 1.00 43.43 C ATOM 179 CZ PHE A 12 -4.936 3.385 -9.791 1.00 64.42 C ATOM 0 H PHE A 12 -0.924 5.890 -11.327 1.00 63.15 H new ATOM 0 HA PHE A 12 -1.303 5.836 -14.052 1.00 43.03 H new ATOM 0 HB2 PHE A 12 -2.252 3.668 -13.701 1.00 24.22 H new ATOM 0 HB3 PHE A 12 -1.038 3.896 -12.458 1.00 24.22 H new ATOM 0 HD1 PHE A 12 -2.468 5.568 -10.489 1.00 23.13 H new ATOM 0 HD2 PHE A 12 -3.841 2.239 -12.764 1.00 51.34 H new ATOM 0 HE1 PHE A 12 -4.143 5.080 -8.760 1.00 51.50 H new ATOM 0 HE2 PHE A 12 -5.520 1.751 -11.039 1.00 43.43 H new ATOM 0 HZ PHE A 12 -5.673 3.170 -9.031 1.00 64.42 H new ATOM 189 N CYS A 13 -3.864 7.033 -12.535 1.00 32.05 N ATOM 190 CA CYS A 13 -5.191 7.616 -12.704 1.00 24.41 C ATOM 191 C CYS A 13 -5.095 9.111 -12.986 1.00 54.41 C ATOM 192 O CYS A 13 -6.056 9.729 -13.445 1.00 54.12 O ATOM 193 CB CYS A 13 -6.040 7.373 -11.456 1.00 32.24 C ATOM 194 SG CYS A 13 -6.736 5.707 -11.349 1.00 14.50 S ATOM 0 H CYS A 13 -3.411 7.265 -11.651 1.00 32.05 H new ATOM 0 HA CYS A 13 -5.667 7.134 -13.557 1.00 24.41 H new ATOM 0 HB2 CYS A 13 -5.429 7.557 -10.572 1.00 32.24 H new ATOM 0 HB3 CYS A 13 -6.854 8.097 -11.437 1.00 32.24 H new ATOM 0 HG CYS A 13 -5.950 4.953 -10.640 1.00 14.50 H new ATOM 200 N ASP A 14 -3.932 9.688 -12.707 1.00 24.21 N ATOM 201 CA ASP A 14 -3.711 11.112 -12.930 1.00 24.10 C ATOM 202 C ASP A 14 -2.502 11.339 -13.832 1.00 41.45 C ATOM 203 O ASP A 14 -2.587 12.052 -14.832 1.00 3.30 O ATOM 204 CB ASP A 14 -3.510 11.834 -11.597 1.00 31.35 C ATOM 205 CG ASP A 14 -4.723 12.649 -11.191 1.00 64.34 C ATOM 206 OD1 ASP A 14 -5.849 12.114 -11.268 1.00 5.52 O ATOM 207 OD2 ASP A 14 -4.546 13.821 -10.799 1.00 4.14 O ATOM 0 H ASP A 14 -3.127 9.191 -12.326 1.00 24.21 H new ATOM 0 HA ASP A 14 -4.593 11.518 -13.425 1.00 24.10 H new ATOM 0 HB2 ASP A 14 -3.291 11.102 -10.820 1.00 31.35 H new ATOM 0 HB3 ASP A 14 -2.643 12.490 -11.670 1.00 31.35 H new ATOM 212 N ALA A 15 -1.378 10.729 -13.472 1.00 45.50 N ATOM 213 CA ALA A 15 -0.152 10.865 -14.249 1.00 70.35 C ATOM 214 C ALA A 15 -0.434 10.745 -15.743 1.00 65.14 C ATOM 215 O ALA A 15 -0.050 11.612 -16.527 1.00 51.24 O ATOM 216 CB ALA A 15 0.866 9.820 -13.817 1.00 34.33 C ATOM 0 H ALA A 15 -1.291 10.136 -12.647 1.00 45.50 H new ATOM 0 HA ALA A 15 0.260 11.857 -14.061 1.00 70.35 H new ATOM 0 HB1 ALA A 15 1.776 9.934 -14.406 1.00 34.33 H new ATOM 0 HB2 ALA A 15 1.098 9.953 -12.760 1.00 34.33 H new ATOM 0 HB3 ALA A 15 0.454 8.823 -13.975 1.00 34.33 H new ATOM 222 N GLU A 16 -1.105 9.664 -16.130 1.00 3.33 N ATOM 223 CA GLU A 16 -1.435 9.432 -17.531 1.00 35.44 C ATOM 224 C GLU A 16 -2.649 10.258 -17.948 1.00 5.12 C ATOM 225 O GLU A 16 -2.837 10.551 -19.128 1.00 2.44 O ATOM 226 CB GLU A 16 -1.709 7.946 -17.773 1.00 70.21 C ATOM 227 CG GLU A 16 -1.388 7.491 -19.187 1.00 35.20 C ATOM 228 CD GLU A 16 -2.085 6.195 -19.555 1.00 22.13 C ATOM 229 OE1 GLU A 16 -2.138 5.287 -18.698 1.00 53.25 O ATOM 230 OE2 GLU A 16 -2.576 6.088 -20.698 1.00 2.22 O ATOM 0 H GLU A 16 -1.430 8.936 -15.493 1.00 3.33 H new ATOM 0 HA GLU A 16 -0.582 9.741 -18.135 1.00 35.44 H new ATOM 0 HB2 GLU A 16 -1.121 7.357 -17.069 1.00 70.21 H new ATOM 0 HB3 GLU A 16 -2.759 7.740 -17.563 1.00 70.21 H new ATOM 0 HG2 GLU A 16 -1.682 8.270 -19.891 1.00 35.20 H new ATOM 0 HG3 GLU A 16 -0.310 7.361 -19.287 1.00 35.20 H new ATOM 237 N ASN A 17 -3.469 10.630 -16.970 1.00 63.41 N ATOM 238 CA ASN A 17 -4.665 11.421 -17.235 1.00 44.10 C ATOM 239 C ASN A 17 -4.295 12.813 -17.740 1.00 31.33 C ATOM 240 O ASN A 17 -4.536 13.150 -18.899 1.00 74.35 O ATOM 241 CB ASN A 17 -5.517 11.535 -15.969 1.00 42.14 C ATOM 242 CG ASN A 17 -6.885 12.128 -16.245 1.00 71.22 C ATOM 243 OD1 ASN A 17 -7.179 13.253 -15.842 1.00 13.03 O ATOM 244 ND2 ASN A 17 -7.729 11.370 -16.936 1.00 15.51 N ATOM 0 H ASN A 17 -3.327 10.396 -15.987 1.00 63.41 H new ATOM 0 HA ASN A 17 -5.242 10.914 -18.009 1.00 44.10 H new ATOM 0 HB2 ASN A 17 -5.635 10.547 -15.524 1.00 42.14 H new ATOM 0 HB3 ASN A 17 -4.996 12.154 -15.238 1.00 42.14 H new ATOM 0 HD21 ASN A 17 -8.664 11.715 -17.153 1.00 15.51 H new ATOM 0 HD22 ASN A 17 -7.442 10.443 -17.250 1.00 15.51 H new ATOM 251 N THR A 18 -3.707 13.618 -16.861 1.00 11.43 N ATOM 252 CA THR A 18 -3.304 14.973 -17.216 1.00 14.21 C ATOM 253 C THR A 18 -1.791 15.137 -17.131 1.00 52.22 C ATOM 254 O THR A 18 -1.200 14.998 -16.060 1.00 34.22 O ATOM 255 CB THR A 18 -3.974 16.016 -16.302 1.00 14.33 C ATOM 256 OG1 THR A 18 -5.097 15.432 -15.631 1.00 64.45 O ATOM 257 CG2 THR A 18 -4.430 17.226 -17.104 1.00 32.21 C ATOM 0 H THR A 18 -3.499 13.355 -15.898 1.00 11.43 H new ATOM 0 HA THR A 18 -3.628 15.140 -18.243 1.00 14.21 H new ATOM 0 HB THR A 18 -3.241 16.343 -15.565 1.00 14.33 H new ATOM 0 HG1 THR A 18 -5.516 16.102 -15.051 1.00 64.45 H new ATOM 0 HG21 THR A 18 -4.900 17.949 -16.437 1.00 32.21 H new ATOM 0 HG22 THR A 18 -3.569 17.686 -17.589 1.00 32.21 H new ATOM 0 HG23 THR A 18 -5.148 16.911 -17.861 1.00 32.21 H new TER 265 THR A 18