USER MOD reduce.3.24.130724 H: found=0, std=0, add=122, rem=0, adj=7 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 Single : A 1 VAL N :NH3+ 178:sc= -0.406 (180deg=-0.41) USER MOD Single : A 2 TYR OH : rot -117:sc= 1.28 USER MOD Single : A 5 MET CE :methyl 149:sc= -0.153 (180deg=-0.932) USER MOD Single : A 10 TYR OH : rot -69:sc= 0.43 USER MOD Single : A 11 CYS SG : rot 131:sc= -0.401 USER MOD Single : A 13 CYS SG : rot 94:sc= 1.93 USER MOD Single : A 17 ASN : amide:sc= -0.0765 K(o=-0.076,f=-1.7!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0818 USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.404 0.058 -0.012 1.00 11.35 N ATOM 2 CA VAL A 1 2.197 0.110 -1.234 1.00 73.11 C ATOM 3 C VAL A 1 1.389 0.693 -2.388 1.00 63.45 C ATOM 4 O VAL A 1 1.947 1.091 -3.411 1.00 42.21 O ATOM 5 CB VAL A 1 2.706 -1.288 -1.632 1.00 71.13 C ATOM 6 CG1 VAL A 1 1.539 -2.210 -1.952 1.00 64.40 C ATOM 7 CG2 VAL A 1 3.659 -1.191 -2.814 1.00 51.11 C ATOM 0 H1 VAL A 1 1.966 -0.374 0.749 1.00 11.35 H new ATOM 0 H2 VAL A 1 1.129 1.022 0.265 1.00 11.35 H new ATOM 0 H3 VAL A 1 0.549 -0.511 -0.177 1.00 11.35 H new ATOM 0 HA VAL A 1 3.052 0.755 -1.030 1.00 73.11 H new ATOM 0 HB VAL A 1 3.251 -1.711 -0.788 1.00 71.13 H new ATOM 0 HG11 VAL A 1 1.918 -3.193 -2.231 1.00 64.40 H new ATOM 0 HG12 VAL A 1 0.898 -2.304 -1.075 1.00 64.40 H new ATOM 0 HG13 VAL A 1 0.963 -1.795 -2.779 1.00 64.40 H new ATOM 0 HG21 VAL A 1 4.009 -2.188 -3.082 1.00 51.11 H new ATOM 0 HG22 VAL A 1 3.140 -0.748 -3.664 1.00 51.11 H new ATOM 0 HG23 VAL A 1 4.511 -0.568 -2.544 1.00 51.11 H new ATOM 17 N TYR A 2 0.073 0.739 -2.218 1.00 12.42 N ATOM 18 CA TYR A 2 -0.813 1.272 -3.246 1.00 62.15 C ATOM 19 C TYR A 2 -1.613 2.457 -2.716 1.00 13.41 C ATOM 20 O TYR A 2 -2.841 2.420 -2.626 1.00 4.34 O ATOM 21 CB TYR A 2 -1.764 0.182 -3.744 1.00 43.14 C ATOM 22 CG TYR A 2 -2.263 0.412 -5.153 1.00 33.21 C ATOM 23 CD1 TYR A 2 -1.551 -0.058 -6.249 1.00 40.03 C ATOM 24 CD2 TYR A 2 -3.449 1.098 -5.387 1.00 62.10 C ATOM 25 CE1 TYR A 2 -2.003 0.150 -7.538 1.00 15.43 C ATOM 26 CE2 TYR A 2 -3.910 1.310 -6.672 1.00 63.40 C ATOM 27 CZ TYR A 2 -3.183 0.834 -7.744 1.00 13.41 C ATOM 28 OH TYR A 2 -3.638 1.043 -9.026 1.00 32.31 O ATOM 0 H TYR A 2 -0.404 0.413 -1.377 1.00 12.42 H new ATOM 0 HA TYR A 2 -0.197 1.616 -4.077 1.00 62.15 H new ATOM 0 HB2 TYR A 2 -1.255 -0.781 -3.700 1.00 43.14 H new ATOM 0 HB3 TYR A 2 -2.619 0.121 -3.070 1.00 43.14 H new ATOM 0 HD1 TYR A 2 -0.628 -0.596 -6.091 1.00 40.03 H new ATOM 0 HD2 TYR A 2 -4.020 1.472 -4.550 1.00 62.10 H new ATOM 0 HE1 TYR A 2 -1.436 -0.221 -8.379 1.00 15.43 H new ATOM 0 HE2 TYR A 2 -4.834 1.845 -6.837 1.00 63.40 H new ATOM 0 HH TYR A 2 -3.665 2.005 -9.211 1.00 32.31 H new ATOM 38 N PRO A 3 -0.902 3.536 -2.356 1.00 53.55 N ATOM 39 CA PRO A 3 -1.525 4.755 -1.830 1.00 25.23 C ATOM 40 C PRO A 3 -2.315 5.509 -2.894 1.00 20.33 C ATOM 41 O PRO A 3 -2.851 6.586 -2.636 1.00 13.53 O ATOM 42 CB PRO A 3 -0.330 5.589 -1.360 1.00 62.32 C ATOM 43 CG PRO A 3 0.813 5.112 -2.188 1.00 45.30 C ATOM 44 CD PRO A 3 0.564 3.651 -2.437 1.00 74.51 C ATOM 0 HA PRO A 3 -2.247 4.537 -1.043 1.00 25.23 H new ATOM 0 HB2 PRO A 3 -0.508 6.654 -1.507 1.00 62.32 H new ATOM 0 HB3 PRO A 3 -0.138 5.442 -0.297 1.00 62.32 H new ATOM 0 HG2 PRO A 3 0.871 5.663 -3.127 1.00 45.30 H new ATOM 0 HG3 PRO A 3 1.760 5.264 -1.670 1.00 45.30 H new ATOM 0 HD2 PRO A 3 0.938 3.340 -3.412 1.00 74.51 H new ATOM 0 HD3 PRO A 3 1.058 3.027 -1.692 1.00 74.51 H new ATOM 52 N PHE A 4 -2.384 4.935 -4.091 1.00 4.15 N ATOM 53 CA PHE A 4 -3.109 5.554 -5.194 1.00 64.43 C ATOM 54 C PHE A 4 -4.608 5.581 -4.912 1.00 40.44 C ATOM 55 O PHE A 4 -5.071 6.304 -4.031 1.00 11.43 O ATOM 56 CB PHE A 4 -2.837 4.799 -6.497 1.00 72.23 C ATOM 57 CG PHE A 4 -1.377 4.577 -6.768 1.00 64.52 C ATOM 58 CD1 PHE A 4 -0.707 3.507 -6.195 1.00 52.23 C ATOM 59 CD2 PHE A 4 -0.673 5.437 -7.596 1.00 73.50 C ATOM 60 CE1 PHE A 4 0.637 3.301 -6.442 1.00 71.04 C ATOM 61 CE2 PHE A 4 0.671 5.235 -7.847 1.00 51.12 C ATOM 62 CZ PHE A 4 1.327 4.165 -7.270 1.00 55.22 C ATOM 0 H PHE A 4 -1.947 4.043 -4.321 1.00 4.15 H new ATOM 0 HA PHE A 4 -2.758 6.581 -5.297 1.00 64.43 H new ATOM 0 HB2 PHE A 4 -3.342 3.834 -6.460 1.00 72.23 H new ATOM 0 HB3 PHE A 4 -3.272 5.355 -7.327 1.00 72.23 H new ATOM 0 HD1 PHE A 4 -1.241 2.827 -5.548 1.00 52.23 H new ATOM 0 HD2 PHE A 4 -1.181 6.275 -8.050 1.00 73.50 H new ATOM 0 HE1 PHE A 4 1.148 2.465 -5.988 1.00 71.04 H new ATOM 0 HE2 PHE A 4 1.208 5.913 -8.494 1.00 51.12 H new ATOM 0 HZ PHE A 4 2.377 4.004 -7.466 1.00 55.22 H new ATOM 72 N MET A 5 -5.361 4.789 -5.668 1.00 41.24 N ATOM 73 CA MET A 5 -6.808 4.722 -5.500 1.00 1.21 C ATOM 74 C MET A 5 -7.184 4.722 -4.021 1.00 64.15 C ATOM 75 O MET A 5 -8.194 5.305 -3.628 1.00 71.24 O ATOM 76 CB MET A 5 -7.365 3.470 -6.180 1.00 24.12 C ATOM 77 CG MET A 5 -8.191 3.768 -7.420 1.00 14.30 C ATOM 78 SD MET A 5 -9.884 3.161 -7.289 1.00 11.20 S ATOM 79 CE MET A 5 -10.414 3.960 -5.776 1.00 31.42 C ATOM 0 H MET A 5 -4.993 4.185 -6.403 1.00 41.24 H new ATOM 0 HA MET A 5 -7.244 5.605 -5.968 1.00 1.21 H new ATOM 0 HB2 MET A 5 -6.537 2.816 -6.454 1.00 24.12 H new ATOM 0 HB3 MET A 5 -7.981 2.922 -5.466 1.00 24.12 H new ATOM 0 HG2 MET A 5 -8.207 4.844 -7.591 1.00 14.30 H new ATOM 0 HG3 MET A 5 -7.713 3.315 -8.288 1.00 14.30 H new ATOM 0 HE1 MET A 5 -11.484 4.161 -5.826 1.00 31.42 H new ATOM 0 HE2 MET A 5 -10.206 3.307 -4.928 1.00 31.42 H new ATOM 0 HE3 MET A 5 -9.874 4.899 -5.652 1.00 31.42 H new ATOM 89 N TRP A 6 -6.365 4.065 -3.208 1.00 61.10 N ATOM 90 CA TRP A 6 -6.612 3.989 -1.773 1.00 14.14 C ATOM 91 C TRP A 6 -7.094 5.331 -1.232 1.00 35.42 C ATOM 92 O TRP A 6 -8.275 5.501 -0.930 1.00 50.14 O ATOM 93 CB TRP A 6 -5.343 3.555 -1.038 1.00 11.24 C ATOM 94 CG TRP A 6 -5.445 2.188 -0.433 1.00 31.24 C ATOM 95 CD1 TRP A 6 -4.942 1.026 -0.944 1.00 73.43 C ATOM 96 CD2 TRP A 6 -6.091 1.841 0.797 1.00 75.32 C ATOM 97 NE1 TRP A 6 -5.237 -0.023 -0.107 1.00 33.11 N ATOM 98 CE2 TRP A 6 -5.941 0.451 0.969 1.00 62.33 C ATOM 99 CE3 TRP A 6 -6.781 2.569 1.770 1.00 21.21 C ATOM 100 CZ2 TRP A 6 -6.456 -0.223 2.073 1.00 2.53 C ATOM 101 CZ3 TRP A 6 -7.292 1.899 2.866 1.00 43.13 C ATOM 102 CH2 TRP A 6 -7.126 0.515 3.011 1.00 54.24 C ATOM 0 H TRP A 6 -5.524 3.577 -3.518 1.00 61.10 H new ATOM 0 HA TRP A 6 -7.393 3.248 -1.603 1.00 14.14 H new ATOM 0 HB2 TRP A 6 -4.504 3.575 -1.734 1.00 11.24 H new ATOM 0 HB3 TRP A 6 -5.122 4.277 -0.252 1.00 11.24 H new ATOM 0 HD1 TRP A 6 -4.393 0.944 -1.870 1.00 73.43 H new ATOM 0 HE1 TRP A 6 -4.975 -0.996 -0.261 1.00 33.11 H new ATOM 0 HE3 TRP A 6 -6.913 3.636 1.668 1.00 21.21 H new ATOM 0 HZ2 TRP A 6 -6.331 -1.290 2.185 1.00 2.53 H new ATOM 0 HZ3 TRP A 6 -7.828 2.452 3.623 1.00 43.13 H new ATOM 0 HH2 TRP A 6 -7.535 0.021 3.880 1.00 54.24 H new ATOM 113 N GLY A 7 -6.173 6.281 -1.111 1.00 43.43 N ATOM 114 CA GLY A 7 -6.524 7.596 -0.607 1.00 33.24 C ATOM 115 C GLY A 7 -6.774 8.596 -1.718 1.00 72.20 C ATOM 116 O GLY A 7 -7.154 9.738 -1.462 1.00 24.44 O ATOM 0 H GLY A 7 -5.189 6.164 -1.353 1.00 43.43 H new ATOM 0 HA2 GLY A 7 -7.416 7.517 0.014 1.00 33.24 H new ATOM 0 HA3 GLY A 7 -5.721 7.962 0.033 1.00 33.24 H new ATOM 120 N GLY A 8 -6.559 8.166 -2.958 1.00 53.40 N ATOM 121 CA GLY A 8 -6.767 9.045 -4.094 1.00 1.51 C ATOM 122 C GLY A 8 -5.672 8.917 -5.134 1.00 71.13 C ATOM 123 O GLY A 8 -4.642 9.585 -5.047 1.00 72.30 O ATOM 0 H GLY A 8 -6.245 7.225 -3.196 1.00 53.40 H new ATOM 0 HA2 GLY A 8 -7.729 8.818 -4.554 1.00 1.51 H new ATOM 0 HA3 GLY A 8 -6.815 10.077 -3.747 1.00 1.51 H new ATOM 127 N ALA A 9 -5.894 8.055 -6.121 1.00 60.30 N ATOM 128 CA ALA A 9 -4.918 7.841 -7.183 1.00 32.04 C ATOM 129 C ALA A 9 -4.443 9.167 -7.767 1.00 12.13 C ATOM 130 O ALA A 9 -5.251 10.028 -8.115 1.00 55.02 O ATOM 131 CB ALA A 9 -5.511 6.963 -8.275 1.00 25.21 C ATOM 0 H ALA A 9 -6.741 7.493 -6.207 1.00 60.30 H new ATOM 0 HA ALA A 9 -4.055 7.334 -6.753 1.00 32.04 H new ATOM 0 HB1 ALA A 9 -4.772 6.811 -9.061 1.00 25.21 H new ATOM 0 HB2 ALA A 9 -5.795 5.999 -7.853 1.00 25.21 H new ATOM 0 HB3 ALA A 9 -6.392 7.449 -8.694 1.00 25.21 H new ATOM 137 N TYR A 10 -3.128 9.325 -7.870 1.00 55.33 N ATOM 138 CA TYR A 10 -2.546 10.548 -8.409 1.00 41.44 C ATOM 139 C TYR A 10 -1.443 10.230 -9.415 1.00 33.45 C ATOM 140 O TYR A 10 -0.603 11.076 -9.720 1.00 43.30 O ATOM 141 CB TYR A 10 -1.986 11.413 -7.279 1.00 12.13 C ATOM 142 CG TYR A 10 -1.787 10.660 -5.983 1.00 5.33 C ATOM 143 CD1 TYR A 10 -1.257 9.376 -5.977 1.00 64.24 C ATOM 144 CD2 TYR A 10 -2.129 11.233 -4.764 1.00 24.31 C ATOM 145 CE1 TYR A 10 -1.073 8.684 -4.796 1.00 21.31 C ATOM 146 CE2 TYR A 10 -1.947 10.549 -3.578 1.00 30.25 C ATOM 147 CZ TYR A 10 -1.419 9.275 -3.599 1.00 32.43 C ATOM 148 OH TYR A 10 -1.238 8.589 -2.419 1.00 51.41 O ATOM 0 H TYR A 10 -2.445 8.622 -7.587 1.00 55.33 H new ATOM 0 HA TYR A 10 -3.334 11.099 -8.923 1.00 41.44 H new ATOM 0 HB2 TYR A 10 -1.032 11.835 -7.594 1.00 12.13 H new ATOM 0 HB3 TYR A 10 -2.662 12.250 -7.103 1.00 12.13 H new ATOM 0 HD1 TYR A 10 -0.984 8.911 -6.913 1.00 64.24 H new ATOM 0 HD2 TYR A 10 -2.544 12.230 -4.744 1.00 24.31 H new ATOM 0 HE1 TYR A 10 -0.661 7.686 -4.810 1.00 21.31 H new ATOM 0 HE2 TYR A 10 -2.217 11.009 -2.639 1.00 30.25 H new ATOM 0 HH TYR A 10 -1.874 7.845 -2.372 1.00 51.41 H new ATOM 158 N CYS A 11 -1.454 9.003 -9.925 1.00 52.53 N ATOM 159 CA CYS A 11 -0.455 8.571 -10.896 1.00 75.24 C ATOM 160 C CYS A 11 -1.120 7.940 -12.116 1.00 12.14 C ATOM 161 O CYS A 11 -1.576 8.641 -13.019 1.00 73.13 O ATOM 162 CB CYS A 11 0.512 7.575 -10.255 1.00 74.42 C ATOM 163 SG CYS A 11 1.762 8.338 -9.196 1.00 24.44 S ATOM 0 H CYS A 11 -2.143 8.291 -9.683 1.00 52.53 H new ATOM 0 HA CYS A 11 0.103 9.449 -11.222 1.00 75.24 H new ATOM 0 HB2 CYS A 11 -0.060 6.858 -9.666 1.00 74.42 H new ATOM 0 HB3 CYS A 11 1.013 7.013 -11.043 1.00 74.42 H new ATOM 0 HG CYS A 11 1.803 7.716 -8.055 1.00 24.44 H new ATOM 169 N PHE A 12 -1.170 6.612 -12.135 1.00 53.21 N ATOM 170 CA PHE A 12 -1.777 5.886 -13.245 1.00 2.22 C ATOM 171 C PHE A 12 -3.163 6.439 -13.563 1.00 60.24 C ATOM 172 O PHE A 12 -3.703 6.204 -14.645 1.00 70.21 O ATOM 173 CB PHE A 12 -1.873 4.395 -12.915 1.00 12.34 C ATOM 174 CG PHE A 12 -2.913 4.077 -11.878 1.00 63.22 C ATOM 175 CD1 PHE A 12 -3.025 4.846 -10.731 1.00 40.13 C ATOM 176 CD2 PHE A 12 -3.777 3.008 -12.051 1.00 31.23 C ATOM 177 CE1 PHE A 12 -3.981 4.556 -9.776 1.00 3.02 C ATOM 178 CE2 PHE A 12 -4.735 2.713 -11.099 1.00 1.21 C ATOM 179 CZ PHE A 12 -4.836 3.487 -9.960 1.00 11.45 C ATOM 0 H PHE A 12 -0.798 6.017 -11.395 1.00 53.21 H new ATOM 0 HA PHE A 12 -1.143 6.016 -14.122 1.00 2.22 H new ATOM 0 HB2 PHE A 12 -2.100 3.843 -13.827 1.00 12.34 H new ATOM 0 HB3 PHE A 12 -0.902 4.045 -12.564 1.00 12.34 H new ATOM 0 HD1 PHE A 12 -2.358 5.682 -10.581 1.00 40.13 H new ATOM 0 HD2 PHE A 12 -3.701 2.398 -12.939 1.00 31.23 H new ATOM 0 HE1 PHE A 12 -4.059 5.164 -8.887 1.00 3.02 H new ATOM 0 HE2 PHE A 12 -5.404 1.878 -11.246 1.00 1.21 H new ATOM 0 HZ PHE A 12 -5.582 3.257 -9.214 1.00 11.45 H new ATOM 189 N CYS A 13 -3.733 7.173 -12.614 1.00 62.14 N ATOM 190 CA CYS A 13 -5.057 7.758 -12.792 1.00 41.42 C ATOM 191 C CYS A 13 -4.958 9.259 -13.046 1.00 13.24 C ATOM 192 O CYS A 13 -5.911 9.884 -13.512 1.00 11.12 O ATOM 193 CB CYS A 13 -5.924 7.493 -11.561 1.00 34.31 C ATOM 194 SG CYS A 13 -6.623 5.826 -11.496 1.00 13.40 S ATOM 0 H CYS A 13 -3.299 7.377 -11.714 1.00 62.14 H new ATOM 0 HA CYS A 13 -5.520 7.290 -13.661 1.00 41.42 H new ATOM 0 HB2 CYS A 13 -5.325 7.660 -10.665 1.00 34.31 H new ATOM 0 HB3 CYS A 13 -6.738 8.218 -11.540 1.00 34.31 H new ATOM 0 HG CYS A 13 -5.847 5.057 -10.791 1.00 13.40 H new ATOM 200 N ASP A 14 -3.801 9.831 -12.734 1.00 3.50 N ATOM 201 CA ASP A 14 -3.577 11.260 -12.927 1.00 73.53 C ATOM 202 C ASP A 14 -2.359 11.504 -13.812 1.00 5.14 C ATOM 203 O ASP A 14 -2.438 12.217 -14.811 1.00 40.14 O ATOM 204 CB ASP A 14 -3.392 11.956 -11.578 1.00 61.40 C ATOM 205 CG ASP A 14 -4.601 12.779 -11.180 1.00 73.32 C ATOM 206 OD1 ASP A 14 -5.687 12.189 -10.997 1.00 62.40 O ATOM 207 OD2 ASP A 14 -4.462 14.013 -11.051 1.00 71.21 O ATOM 0 H ASP A 14 -3.003 9.328 -12.346 1.00 3.50 H new ATOM 0 HA ASP A 14 -4.453 11.677 -13.424 1.00 73.53 H new ATOM 0 HB2 ASP A 14 -3.197 11.207 -10.810 1.00 61.40 H new ATOM 0 HB3 ASP A 14 -2.515 12.602 -11.623 1.00 61.40 H new ATOM 212 N ALA A 15 -1.232 10.909 -13.435 1.00 64.42 N ATOM 213 CA ALA A 15 0.003 11.061 -14.194 1.00 63.03 C ATOM 214 C ALA A 15 -0.269 11.048 -15.695 1.00 13.24 C ATOM 215 O ALA A 15 0.273 11.863 -16.440 1.00 4.33 O ATOM 216 CB ALA A 15 0.989 9.962 -13.826 1.00 35.34 C ATOM 0 H ALA A 15 -1.149 10.317 -12.608 1.00 64.42 H new ATOM 0 HA ALA A 15 0.440 12.026 -13.938 1.00 63.03 H new ATOM 0 HB1 ALA A 15 1.906 10.089 -14.401 1.00 35.34 H new ATOM 0 HB2 ALA A 15 1.217 10.019 -12.762 1.00 35.34 H new ATOM 0 HB3 ALA A 15 0.551 8.990 -14.052 1.00 35.34 H new ATOM 222 N GLU A 16 -1.113 10.118 -16.130 1.00 61.33 N ATOM 223 CA GLU A 16 -1.455 9.999 -17.543 1.00 13.13 C ATOM 224 C GLU A 16 -2.857 10.540 -17.810 1.00 30.10 C ATOM 225 O GLU A 16 -3.183 10.920 -18.934 1.00 33.24 O ATOM 226 CB GLU A 16 -1.366 8.539 -17.991 1.00 70.12 C ATOM 227 CG GLU A 16 -1.019 8.374 -19.461 1.00 71.22 C ATOM 228 CD GLU A 16 -2.203 7.919 -20.293 1.00 22.14 C ATOM 229 OE1 GLU A 16 -3.068 8.764 -20.604 1.00 12.02 O ATOM 230 OE2 GLU A 16 -2.264 6.719 -20.632 1.00 33.35 O ATOM 0 H GLU A 16 -1.572 9.437 -15.525 1.00 61.33 H new ATOM 0 HA GLU A 16 -0.740 10.591 -18.115 1.00 13.13 H new ATOM 0 HB2 GLU A 16 -0.614 8.028 -17.389 1.00 70.12 H new ATOM 0 HB3 GLU A 16 -2.319 8.048 -17.794 1.00 70.12 H new ATOM 0 HG2 GLU A 16 -0.648 9.322 -19.851 1.00 71.22 H new ATOM 0 HG3 GLU A 16 -0.210 7.650 -19.560 1.00 71.22 H new ATOM 237 N ASN A 17 -3.682 10.570 -16.768 1.00 43.41 N ATOM 238 CA ASN A 17 -5.049 11.063 -16.890 1.00 1.23 C ATOM 239 C ASN A 17 -5.280 12.259 -15.971 1.00 43.43 C ATOM 240 O ASN A 17 -6.099 12.203 -15.053 1.00 43.53 O ATOM 241 CB ASN A 17 -6.046 9.951 -16.557 1.00 65.10 C ATOM 242 CG ASN A 17 -6.362 9.080 -17.758 1.00 10.14 C ATOM 243 OD1 ASN A 17 -5.814 9.276 -18.842 1.00 65.12 O ATOM 244 ND2 ASN A 17 -7.251 8.112 -17.568 1.00 52.22 N ATOM 0 H ASN A 17 -3.428 10.259 -15.830 1.00 43.41 H new ATOM 0 HA ASN A 17 -5.202 11.383 -17.920 1.00 1.23 H new ATOM 0 HB2 ASN A 17 -5.641 9.330 -15.758 1.00 65.10 H new ATOM 0 HB3 ASN A 17 -6.968 10.394 -16.180 1.00 65.10 H new ATOM 0 HD21 ASN A 17 -7.505 7.494 -18.339 1.00 52.22 H new ATOM 0 HD22 ASN A 17 -7.680 7.987 -16.651 1.00 52.22 H new ATOM 251 N THR A 18 -4.552 13.343 -16.225 1.00 60.33 N ATOM 252 CA THR A 18 -4.676 14.553 -15.422 1.00 72.52 C ATOM 253 C THR A 18 -6.088 15.123 -15.502 1.00 64.10 C ATOM 254 O THR A 18 -6.963 14.754 -14.718 1.00 5.21 O ATOM 255 CB THR A 18 -3.673 15.631 -15.872 1.00 43.01 C ATOM 256 OG1 THR A 18 -3.354 15.456 -17.257 1.00 44.00 O ATOM 257 CG2 THR A 18 -2.400 15.566 -15.041 1.00 51.42 C ATOM 0 H THR A 18 -3.870 13.407 -16.981 1.00 60.33 H new ATOM 0 HA THR A 18 -4.458 14.273 -14.392 1.00 72.52 H new ATOM 0 HB THR A 18 -4.134 16.608 -15.727 1.00 43.01 H new ATOM 0 HG1 THR A 18 -2.717 16.147 -17.536 1.00 44.00 H new ATOM 0 HG21 THR A 18 -1.706 16.337 -15.377 1.00 51.42 H new ATOM 0 HG22 THR A 18 -2.642 15.729 -13.991 1.00 51.42 H new ATOM 0 HG23 THR A 18 -1.938 14.586 -15.159 1.00 51.42 H new TER 265 THR A 18