USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 133 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+ -164:sc= -0.133 (180deg=-0.884) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.0742 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.275 -0.426 -3.052 1.00 13.33 N ATOM 2 CA VAL A 1 2.248 0.789 -3.858 1.00 1.15 C ATOM 3 C VAL A 1 1.855 1.998 -3.016 1.00 41.22 C ATOM 4 O VAL A 1 2.269 3.123 -3.296 1.00 20.20 O ATOM 5 CB VAL A 1 1.267 0.658 -5.038 1.00 45.20 C ATOM 6 CG1 VAL A 1 1.324 1.897 -5.919 1.00 73.10 C ATOM 7 CG2 VAL A 1 1.571 -0.595 -5.846 1.00 12.34 C ATOM 0 H1 VAL A 1 2.795 -1.169 -3.561 1.00 13.33 H new ATOM 0 H2 VAL A 1 2.747 -0.231 -2.146 1.00 13.33 H new ATOM 0 H3 VAL A 1 1.302 -0.746 -2.873 1.00 13.33 H new ATOM 0 HA VAL A 1 3.256 0.933 -4.248 1.00 1.15 H new ATOM 0 HB VAL A 1 0.256 0.570 -4.640 1.00 45.20 H new ATOM 0 HG11 VAL A 1 0.624 1.787 -6.748 1.00 73.10 H new ATOM 0 HG12 VAL A 1 1.055 2.774 -5.331 1.00 73.10 H new ATOM 0 HG13 VAL A 1 2.334 2.019 -6.311 1.00 73.10 H new ATOM 0 HG21 VAL A 1 0.869 -0.672 -6.676 1.00 12.34 H new ATOM 0 HG22 VAL A 1 2.588 -0.539 -6.235 1.00 12.34 H new ATOM 0 HG23 VAL A 1 1.475 -1.472 -5.207 1.00 12.34 H new ATOM 17 N ALA A 2 1.054 1.758 -1.984 1.00 15.33 N ATOM 18 CA ALA A 2 0.606 2.827 -1.099 1.00 42.13 C ATOM 19 C ALA A 2 1.247 2.703 0.279 1.00 14.31 C ATOM 20 O ALA A 2 0.615 2.992 1.296 1.00 41.55 O ATOM 21 CB ALA A 2 -0.911 2.815 -0.982 1.00 23.23 C ATOM 0 H ALA A 2 0.701 0.833 -1.740 1.00 15.33 H new ATOM 0 HA ALA A 2 0.918 3.778 -1.531 1.00 42.13 H new ATOM 0 HB1 ALA A 2 -1.231 3.618 -0.318 1.00 23.23 H new ATOM 0 HB2 ALA A 2 -1.353 2.961 -1.968 1.00 23.23 H new ATOM 0 HB3 ALA A 2 -1.237 1.857 -0.576 1.00 23.23 H new ATOM 27 N ARG A 3 2.503 2.271 0.306 1.00 1.20 N ATOM 28 CA ARG A 3 3.228 2.107 1.560 1.00 11.33 C ATOM 29 C ARG A 3 3.183 3.390 2.386 1.00 72.21 C ATOM 30 O ARG A 3 2.454 3.480 3.373 1.00 73.34 O ATOM 31 CB ARG A 3 4.681 1.715 1.287 1.00 41.02 C ATOM 32 CG ARG A 3 4.848 0.274 0.832 1.00 13.24 C ATOM 33 CD ARG A 3 4.765 -0.692 2.003 1.00 21.34 C ATOM 34 NE ARG A 3 5.465 -1.945 1.730 1.00 54.22 N ATOM 35 CZ ARG A 3 5.749 -2.847 2.663 1.00 54.15 C ATOM 36 NH1 ARG A 3 5.394 -2.637 3.923 1.00 41.43 N ATOM 37 NH2 ARG A 3 6.388 -3.963 2.335 1.00 11.34 N ATOM 0 H ARG A 3 3.040 2.028 -0.526 1.00 1.20 H new ATOM 0 HA ARG A 3 2.745 1.312 2.128 1.00 11.33 H new ATOM 0 HB2 ARG A 3 5.090 2.378 0.524 1.00 41.02 H new ATOM 0 HB3 ARG A 3 5.267 1.871 2.193 1.00 41.02 H new ATOM 0 HG2 ARG A 3 4.076 0.030 0.102 1.00 13.24 H new ATOM 0 HG3 ARG A 3 5.809 0.158 0.331 1.00 13.24 H new ATOM 0 HD2 ARG A 3 5.192 -0.224 2.890 1.00 21.34 H new ATOM 0 HD3 ARG A 3 3.719 -0.902 2.226 1.00 21.34 H new ATOM 0 HE ARG A 3 5.751 -2.138 0.770 1.00 54.22 H new ATOM 0 HH11 ARG A 3 4.901 -1.781 4.178 1.00 41.43 H new ATOM 0 HH12 ARG A 3 5.613 -3.331 4.637 1.00 41.43 H new ATOM 0 HH21 ARG A 3 6.661 -4.128 1.366 1.00 11.34 H new ATOM 0 HH22 ARG A 3 6.606 -4.655 3.052 1.00 11.34 H new ATOM 51 N GLY A 4 3.969 4.380 1.975 1.00 53.54 N ATOM 52 CA GLY A 4 4.004 5.644 2.687 1.00 11.13 C ATOM 53 C GLY A 4 3.427 6.785 1.873 1.00 1.33 C ATOM 54 O GLY A 4 4.151 7.693 1.465 1.00 64.14 O ATOM 0 H GLY A 4 4.582 4.329 1.162 1.00 53.54 H new ATOM 0 HA2 GLY A 4 3.446 5.548 3.619 1.00 11.13 H new ATOM 0 HA3 GLY A 4 5.034 5.878 2.955 1.00 11.13 H new ATOM 58 N TRP A 5 2.121 6.739 1.636 1.00 43.12 N ATOM 59 CA TRP A 5 1.448 7.777 0.863 1.00 21.01 C ATOM 60 C TRP A 5 0.535 8.613 1.753 1.00 23.25 C ATOM 61 O TRP A 5 -0.429 9.215 1.280 1.00 22.04 O ATOM 62 CB TRP A 5 0.638 7.151 -0.274 1.00 25.14 C ATOM 63 CG TRP A 5 0.791 7.872 -1.579 1.00 14.34 C ATOM 64 CD1 TRP A 5 -0.213 8.296 -2.403 1.00 23.23 C ATOM 65 CD2 TRP A 5 2.018 8.253 -2.210 1.00 23.55 C ATOM 66 NE1 TRP A 5 0.317 8.916 -3.508 1.00 44.41 N ATOM 67 CE2 TRP A 5 1.684 8.904 -3.413 1.00 71.30 C ATOM 68 CE3 TRP A 5 3.367 8.108 -1.874 1.00 41.22 C ATOM 69 CZ2 TRP A 5 2.650 9.407 -4.280 1.00 41.00 C ATOM 70 CZ3 TRP A 5 4.325 8.608 -2.736 1.00 11.01 C ATOM 71 CH2 TRP A 5 3.963 9.252 -3.927 1.00 31.32 C ATOM 0 H TRP A 5 1.507 5.995 1.968 1.00 43.12 H new ATOM 0 HA TRP A 5 2.210 8.431 0.440 1.00 21.01 H new ATOM 0 HB2 TRP A 5 0.947 6.113 -0.402 1.00 25.14 H new ATOM 0 HB3 TRP A 5 -0.416 7.138 0.004 1.00 25.14 H new ATOM 0 HD1 TRP A 5 -1.268 8.163 -2.213 1.00 23.23 H new ATOM 0 HE1 TRP A 5 -0.220 9.320 -4.275 1.00 44.41 H new ATOM 0 HE3 TRP A 5 3.656 7.614 -0.958 1.00 41.22 H new ATOM 0 HZ2 TRP A 5 2.373 9.902 -5.199 1.00 41.00 H new ATOM 0 HZ3 TRP A 5 5.370 8.501 -2.487 1.00 11.01 H new ATOM 0 HH2 TRP A 5 4.735 9.633 -4.579 1.00 31.32 H new ATOM 82 N LYS A 6 0.845 8.646 3.045 1.00 12.22 N ATOM 83 CA LYS A 6 0.053 9.410 4.003 1.00 63.24 C ATOM 84 C LYS A 6 -0.142 10.845 3.525 1.00 54.03 C ATOM 85 O LYS A 6 -1.214 11.207 3.039 1.00 72.43 O ATOM 86 CB LYS A 6 0.732 9.406 5.374 1.00 34.34 C ATOM 87 CG LYS A 6 0.185 8.351 6.320 1.00 34.33 C ATOM 88 CD LYS A 6 1.292 7.469 6.873 1.00 1.41 C ATOM 89 CE LYS A 6 0.748 6.141 7.377 1.00 4.44 C ATOM 90 NZ LYS A 6 0.501 5.185 6.264 1.00 73.44 N ATOM 0 H LYS A 6 1.639 8.153 3.453 1.00 12.22 H new ATOM 0 HA LYS A 6 -0.926 8.937 4.087 1.00 63.24 H new ATOM 0 HB2 LYS A 6 1.801 9.243 5.240 1.00 34.34 H new ATOM 0 HB3 LYS A 6 0.614 10.388 5.831 1.00 34.34 H new ATOM 0 HG2 LYS A 6 -0.340 8.836 7.143 1.00 34.33 H new ATOM 0 HG3 LYS A 6 -0.545 7.734 5.796 1.00 34.33 H new ATOM 0 HD2 LYS A 6 2.036 7.288 6.097 1.00 1.41 H new ATOM 0 HD3 LYS A 6 1.800 7.988 7.686 1.00 1.41 H new ATOM 0 HE2 LYS A 6 1.455 5.703 8.082 1.00 4.44 H new ATOM 0 HE3 LYS A 6 -0.181 6.312 7.922 1.00 4.44 H new ATOM 0 HZ1 LYS A 6 0.131 4.292 6.649 1.00 73.44 H new ATOM 0 HZ2 LYS A 6 -0.193 5.592 5.604 1.00 73.44 H new ATOM 0 HZ3 LYS A 6 1.392 5.002 5.760 1.00 73.44 H new ATOM 104 N ARG A 7 0.900 11.658 3.665 1.00 73.22 N ATOM 105 CA ARG A 7 0.842 13.053 3.247 1.00 13.40 C ATOM 106 C ARG A 7 1.903 13.349 2.191 1.00 13.30 C ATOM 107 O ARG A 7 1.609 13.397 0.996 1.00 21.43 O ATOM 108 CB ARG A 7 1.034 13.977 4.451 1.00 20.13 C ATOM 109 CG ARG A 7 -0.215 14.134 5.304 1.00 44.44 C ATOM 110 CD ARG A 7 -0.095 13.371 6.613 1.00 32.12 C ATOM 111 NE ARG A 7 -1.361 13.330 7.341 1.00 41.53 N ATOM 112 CZ ARG A 7 -1.463 12.985 8.619 1.00 0.33 C ATOM 113 NH1 ARG A 7 -0.380 12.653 9.308 1.00 20.02 N ATOM 114 NH2 ARG A 7 -2.650 12.973 9.212 1.00 73.34 N ATOM 0 H ARG A 7 1.794 11.374 4.065 1.00 73.22 H new ATOM 0 HA ARG A 7 -0.140 13.235 2.811 1.00 13.40 H new ATOM 0 HB2 ARG A 7 1.841 13.588 5.072 1.00 20.13 H new ATOM 0 HB3 ARG A 7 1.348 14.959 4.098 1.00 20.13 H new ATOM 0 HG2 ARG A 7 -0.385 15.191 5.512 1.00 44.44 H new ATOM 0 HG3 ARG A 7 -1.082 13.775 4.750 1.00 44.44 H new ATOM 0 HD2 ARG A 7 0.240 12.354 6.410 1.00 32.12 H new ATOM 0 HD3 ARG A 7 0.667 13.839 7.237 1.00 32.12 H new ATOM 0 HE ARG A 7 -2.213 13.580 6.840 1.00 41.53 H new ATOM 0 HH11 ARG A 7 0.535 12.662 8.856 1.00 20.02 H new ATOM 0 HH12 ARG A 7 -0.461 12.388 10.290 1.00 20.02 H new ATOM 0 HH21 ARG A 7 -3.486 13.229 8.686 1.00 73.34 H new ATOM 0 HH22 ARG A 7 -2.727 12.708 10.194 1.00 73.34 H new ATOM 128 N LYS A 8 3.137 13.549 2.640 1.00 63.51 N ATOM 129 CA LYS A 8 4.243 13.839 1.735 1.00 2.23 C ATOM 130 C LYS A 8 5.348 12.796 1.874 1.00 52.43 C ATOM 131 O LYS A 8 5.469 11.894 1.045 1.00 64.42 O ATOM 132 CB LYS A 8 4.806 15.234 2.017 1.00 41.24 C ATOM 133 CG LYS A 8 3.923 16.360 1.507 1.00 2.42 C ATOM 134 CD LYS A 8 2.856 16.735 2.522 1.00 3.21 C ATOM 135 CE LYS A 8 2.569 18.229 2.503 1.00 74.44 C ATOM 136 NZ LYS A 8 2.795 18.855 3.835 1.00 61.53 N ATOM 0 H LYS A 8 3.397 13.516 3.626 1.00 63.51 H new ATOM 0 HA LYS A 8 3.863 13.806 0.714 1.00 2.23 H new ATOM 0 HB2 LYS A 8 4.945 15.350 3.092 1.00 41.24 H new ATOM 0 HB3 LYS A 8 5.791 15.319 1.558 1.00 41.24 H new ATOM 0 HG2 LYS A 8 4.537 17.233 1.284 1.00 2.42 H new ATOM 0 HG3 LYS A 8 3.448 16.057 0.574 1.00 2.42 H new ATOM 0 HD2 LYS A 8 1.940 16.185 2.308 1.00 3.21 H new ATOM 0 HD3 LYS A 8 3.181 16.438 3.519 1.00 3.21 H new ATOM 0 HE2 LYS A 8 3.206 18.712 1.762 1.00 74.44 H new ATOM 0 HE3 LYS A 8 1.537 18.397 2.193 1.00 74.44 H new ATOM 0 HZ1 LYS A 8 2.589 19.873 3.780 1.00 61.53 H new ATOM 0 HZ2 LYS A 8 2.169 18.412 4.537 1.00 61.53 H new ATOM 0 HZ3 LYS A 8 3.786 18.718 4.119 1.00 61.53 H new ATOM 150 N CYS A 9 6.149 12.926 2.925 1.00 11.03 N ATOM 151 CA CYS A 9 7.243 11.994 3.172 1.00 23.13 C ATOM 152 C CYS A 9 7.078 11.307 4.524 1.00 2.52 C ATOM 153 O CYS A 9 7.838 11.542 5.464 1.00 13.53 O ATOM 154 CB CYS A 9 8.585 12.725 3.118 1.00 5.04 C ATOM 155 SG CYS A 9 8.650 14.224 4.127 1.00 5.13 S ATOM 0 H CYS A 9 6.062 13.668 3.620 1.00 11.03 H new ATOM 0 HA CYS A 9 7.221 11.232 2.393 1.00 23.13 H new ATOM 0 HB2 CYS A 9 9.371 12.045 3.446 1.00 5.04 H new ATOM 0 HB3 CYS A 9 8.802 12.987 2.083 1.00 5.04 H new ATOM 0 HG CYS A 9 9.825 14.770 4.018 1.00 5.13 H new ATOM 161 N PRO A 10 6.061 10.439 4.627 1.00 41.11 N ATOM 162 CA PRO A 10 5.771 9.702 5.860 1.00 24.52 C ATOM 163 C PRO A 10 6.830 8.648 6.168 1.00 3.41 C ATOM 164 O PRO A 10 7.780 8.906 6.909 1.00 11.12 O ATOM 165 CB PRO A 10 4.424 9.036 5.567 1.00 25.13 C ATOM 166 CG PRO A 10 4.376 8.916 4.083 1.00 30.12 C ATOM 167 CD PRO A 10 5.116 10.110 3.547 1.00 52.02 C ATOM 0 HA PRO A 10 5.758 10.356 6.732 1.00 24.52 H new ATOM 0 HB2 PRO A 10 4.353 8.059 6.046 1.00 25.13 H new ATOM 0 HB3 PRO A 10 3.595 9.636 5.943 1.00 25.13 H new ATOM 0 HG2 PRO A 10 4.841 7.988 3.751 1.00 30.12 H new ATOM 0 HG3 PRO A 10 3.346 8.902 3.726 1.00 30.12 H new ATOM 0 HD2 PRO A 10 5.634 9.877 2.617 1.00 52.02 H new ATOM 0 HD3 PRO A 10 4.441 10.940 3.337 1.00 52.02 H new ATOM 175 N LEU A 11 6.662 7.462 5.595 1.00 30.10 N ATOM 176 CA LEU A 11 7.604 6.369 5.808 1.00 63.21 C ATOM 177 C LEU A 11 8.286 5.975 4.501 1.00 34.13 C ATOM 178 O LEU A 11 9.395 5.441 4.504 1.00 43.53 O ATOM 179 CB LEU A 11 6.885 5.159 6.406 1.00 22.45 C ATOM 180 CG LEU A 11 5.827 4.501 5.520 1.00 33.04 C ATOM 181 CD1 LEU A 11 6.089 3.008 5.394 1.00 40.33 C ATOM 182 CD2 LEU A 11 4.433 4.754 6.077 1.00 42.10 C ATOM 0 H LEU A 11 5.882 7.232 4.979 1.00 30.10 H new ATOM 0 HA LEU A 11 8.368 6.712 6.506 1.00 63.21 H new ATOM 0 HB2 LEU A 11 7.632 4.408 6.663 1.00 22.45 H new ATOM 0 HB3 LEU A 11 6.409 5.468 7.337 1.00 22.45 H new ATOM 0 HG LEU A 11 5.886 4.945 4.526 1.00 33.04 H new ATOM 0 HD11 LEU A 11 5.326 2.557 4.760 1.00 40.33 H new ATOM 0 HD12 LEU A 11 7.071 2.847 4.950 1.00 40.33 H new ATOM 0 HD13 LEU A 11 6.058 2.548 6.382 1.00 40.33 H new ATOM 0 HD21 LEU A 11 3.692 4.279 5.434 1.00 42.10 H new ATOM 0 HD22 LEU A 11 4.362 4.338 7.082 1.00 42.10 H new ATOM 0 HD23 LEU A 11 4.245 5.827 6.115 1.00 42.10 H new ATOM 194 N PHE A 12 7.615 6.243 3.386 1.00 53.10 N ATOM 195 CA PHE A 12 8.156 5.918 2.071 1.00 32.24 C ATOM 196 C PHE A 12 9.566 6.478 1.910 1.00 51.01 C ATOM 197 O PHE A 12 10.402 5.895 1.222 1.00 63.15 O ATOM 198 CB PHE A 12 7.247 6.470 0.971 1.00 35.35 C ATOM 199 CG PHE A 12 7.750 6.195 -0.417 1.00 22.14 C ATOM 200 CD1 PHE A 12 7.787 4.901 -0.911 1.00 2.10 C ATOM 201 CD2 PHE A 12 8.187 7.230 -1.227 1.00 3.41 C ATOM 202 CE1 PHE A 12 8.250 4.645 -2.188 1.00 72.31 C ATOM 203 CE2 PHE A 12 8.650 6.980 -2.505 1.00 4.32 C ATOM 204 CZ PHE A 12 8.683 5.686 -2.986 1.00 31.25 C ATOM 0 H PHE A 12 6.696 6.684 3.366 1.00 53.10 H new ATOM 0 HA PHE A 12 8.203 4.833 1.983 1.00 32.24 H new ATOM 0 HB2 PHE A 12 6.253 6.037 1.081 1.00 35.35 H new ATOM 0 HB3 PHE A 12 7.142 7.547 1.104 1.00 35.35 H new ATOM 0 HD1 PHE A 12 7.450 4.083 -0.291 1.00 2.10 H new ATOM 0 HD2 PHE A 12 8.166 8.244 -0.856 1.00 3.41 H new ATOM 0 HE1 PHE A 12 8.273 3.632 -2.562 1.00 72.31 H new ATOM 0 HE2 PHE A 12 8.986 7.796 -3.127 1.00 4.32 H new ATOM 0 HZ PHE A 12 9.046 5.488 -3.984 1.00 31.25 H new ATOM 214 N GLY A 13 9.822 7.615 2.550 1.00 13.11 N ATOM 215 CA GLY A 13 11.130 8.236 2.465 1.00 44.34 C ATOM 216 C GLY A 13 11.967 7.999 3.706 1.00 12.54 C ATOM 217 O GLY A 13 12.800 8.829 4.071 1.00 12.51 O ATOM 0 H GLY A 13 9.146 8.117 3.126 1.00 13.11 H new ATOM 0 HA2 GLY A 13 11.658 7.846 1.595 1.00 44.34 H new ATOM 0 HA3 GLY A 13 11.010 9.308 2.311 1.00 44.34 H new ATOM 221 N LYS A 14 11.744 6.864 4.360 1.00 45.11 N ATOM 222 CA LYS A 14 12.483 6.519 5.569 1.00 41.23 C ATOM 223 C LYS A 14 13.940 6.203 5.245 1.00 52.32 C ATOM 224 O LYS A 14 14.830 6.422 6.065 1.00 11.43 O ATOM 225 CB LYS A 14 11.833 5.321 6.264 1.00 12.11 C ATOM 226 CG LYS A 14 11.889 4.041 5.449 1.00 20.41 C ATOM 227 CD LYS A 14 10.824 3.051 5.891 1.00 22.13 C ATOM 228 CE LYS A 14 11.038 2.608 7.331 1.00 50.42 C ATOM 229 NZ LYS A 14 9.907 3.016 8.210 1.00 23.20 N ATOM 0 H LYS A 14 11.057 6.167 4.073 1.00 45.11 H new ATOM 0 HA LYS A 14 12.456 7.379 6.239 1.00 41.23 H new ATOM 0 HB2 LYS A 14 12.328 5.154 7.221 1.00 12.11 H new ATOM 0 HB3 LYS A 14 10.792 5.559 6.481 1.00 12.11 H new ATOM 0 HG2 LYS A 14 11.754 4.275 4.393 1.00 20.41 H new ATOM 0 HG3 LYS A 14 12.874 3.586 5.551 1.00 20.41 H new ATOM 0 HD2 LYS A 14 9.839 3.507 5.792 1.00 22.13 H new ATOM 0 HD3 LYS A 14 10.840 2.181 5.235 1.00 22.13 H new ATOM 0 HE2 LYS A 14 11.152 1.524 7.365 1.00 50.42 H new ATOM 0 HE3 LYS A 14 11.966 3.038 7.709 1.00 50.42 H new ATOM 0 HZ1 LYS A 14 10.090 2.696 9.182 1.00 23.20 H new ATOM 0 HZ2 LYS A 14 9.814 4.052 8.198 1.00 23.20 H new ATOM 0 HZ3 LYS A 14 9.026 2.585 7.864 1.00 23.20 H new ATOM 243 N GLY A 15 14.176 5.688 4.042 1.00 52.11 N ATOM 244 CA GLY A 15 15.526 5.352 3.631 1.00 44.13 C ATOM 245 C GLY A 15 16.031 6.243 2.513 1.00 73.12 C ATOM 246 O GLY A 15 17.158 6.733 2.561 1.00 61.03 O ATOM 0 H GLY A 15 13.456 5.498 3.345 1.00 52.11 H new ATOM 0 HA2 GLY A 15 16.195 5.435 4.488 1.00 44.13 H new ATOM 0 HA3 GLY A 15 15.555 4.313 3.304 1.00 44.13 H new ATOM 250 N GLY A 16 15.193 6.452 1.501 1.00 5.02 N ATOM 251 CA GLY A 16 15.580 7.288 0.380 1.00 55.05 C ATOM 252 C GLY A 16 15.386 8.764 0.663 1.00 3.53 C ATOM 253 O GLY A 16 16.241 9.585 0.329 1.00 62.41 O ATOM 0 H GLY A 16 14.254 6.058 1.438 1.00 5.02 H new ATOM 0 HA2 GLY A 16 16.626 7.102 0.137 1.00 55.05 H new ATOM 0 HA3 GLY A 16 14.995 7.009 -0.496 1.00 55.05 H new TER 257 GLY A 16