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+ -156:sc= -1.01 (180deg=-1.75) 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= -0.0129 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.760 2.379 -2.402 1.00 44.21 N ATOM 2 CA VAL A 1 6.573 3.823 -2.483 1.00 30.12 C ATOM 3 C VAL A 1 5.097 4.192 -2.381 1.00 23.03 C ATOM 4 O VAL A 1 4.749 5.278 -1.918 1.00 22.33 O ATOM 5 CB VAL A 1 7.143 4.390 -3.796 1.00 41.33 C ATOM 6 CG1 VAL A 1 6.948 5.898 -3.856 1.00 73.44 C ATOM 7 CG2 VAL A 1 8.614 4.029 -3.938 1.00 71.02 C ATOM 0 H1 VAL A 1 7.723 2.172 -2.070 1.00 44.21 H new ATOM 0 H2 VAL A 1 6.070 1.976 -1.736 1.00 44.21 H new ATOM 0 H3 VAL A 1 6.620 1.958 -3.342 1.00 44.21 H new ATOM 0 HA VAL A 1 7.113 4.260 -1.643 1.00 30.12 H new ATOM 0 HB VAL A 1 6.601 3.944 -4.630 1.00 41.33 H new ATOM 0 HG11 VAL A 1 7.357 6.281 -4.791 1.00 73.44 H new ATOM 0 HG12 VAL A 1 5.884 6.130 -3.803 1.00 73.44 H new ATOM 0 HG13 VAL A 1 7.463 6.365 -3.017 1.00 73.44 H new ATOM 0 HG21 VAL A 1 9.000 4.438 -4.872 1.00 71.02 H new ATOM 0 HG22 VAL A 1 9.173 4.446 -3.100 1.00 71.02 H new ATOM 0 HG23 VAL A 1 8.724 2.945 -3.944 1.00 71.02 H new ATOM 17 N ALA A 2 4.234 3.281 -2.816 1.00 34.50 N ATOM 18 CA ALA A 2 2.795 3.509 -2.771 1.00 73.03 C ATOM 19 C ALA A 2 2.252 3.316 -1.359 1.00 73.35 C ATOM 20 O ALA A 2 1.169 3.799 -1.029 1.00 52.31 O ATOM 21 CB ALA A 2 2.082 2.581 -3.744 1.00 45.03 C ATOM 0 H ALA A 2 4.506 2.378 -3.204 1.00 34.50 H new ATOM 0 HA ALA A 2 2.607 4.541 -3.067 1.00 73.03 H new ATOM 0 HB1 ALA A 2 1.008 2.763 -3.699 1.00 45.03 H new ATOM 0 HB2 ALA A 2 2.440 2.770 -4.756 1.00 45.03 H new ATOM 0 HB3 ALA A 2 2.286 1.545 -3.474 1.00 45.03 H new ATOM 27 N ARG A 3 3.010 2.606 -0.531 1.00 22.52 N ATOM 28 CA ARG A 3 2.604 2.347 0.845 1.00 35.11 C ATOM 29 C ARG A 3 2.312 3.652 1.580 1.00 30.13 C ATOM 30 O ARG A 3 1.155 4.009 1.796 1.00 12.44 O ATOM 31 CB ARG A 3 3.692 1.566 1.583 1.00 64.20 C ATOM 32 CG ARG A 3 3.950 0.185 1.003 1.00 22.31 C ATOM 33 CD ARG A 3 5.173 0.179 0.099 1.00 1.42 C ATOM 34 NE ARG A 3 5.950 -1.049 0.237 1.00 25.23 N ATOM 35 CZ ARG A 3 6.920 -1.403 -0.599 1.00 4.04 C ATOM 36 NH1 ARG A 3 7.231 -0.625 -1.627 1.00 34.33 N ATOM 37 NH2 ARG A 3 7.583 -2.537 -0.407 1.00 13.35 N ATOM 0 H ARG A 3 3.909 2.199 -0.789 1.00 22.52 H new ATOM 0 HA ARG A 3 1.692 1.751 0.822 1.00 35.11 H new ATOM 0 HB2 ARG A 3 4.619 2.140 1.559 1.00 64.20 H new ATOM 0 HB3 ARG A 3 3.407 1.464 2.630 1.00 64.20 H new ATOM 0 HG2 ARG A 3 4.092 -0.530 1.813 1.00 22.31 H new ATOM 0 HG3 ARG A 3 3.077 -0.142 0.438 1.00 22.31 H new ATOM 0 HD2 ARG A 3 4.858 0.294 -0.938 1.00 1.42 H new ATOM 0 HD3 ARG A 3 5.804 1.036 0.337 1.00 1.42 H new ATOM 0 HE ARG A 3 5.737 -1.669 1.018 1.00 25.23 H new ATOM 0 HH11 ARG A 3 6.725 0.248 -1.777 1.00 34.33 H new ATOM 0 HH12 ARG A 3 7.976 -0.899 -2.267 1.00 34.33 H new ATOM 0 HH21 ARG A 3 7.348 -3.138 0.383 1.00 13.35 H new ATOM 0 HH22 ARG A 3 8.327 -2.808 -1.050 1.00 13.35 H new ATOM 51 N GLY A 4 3.371 4.359 1.963 1.00 51.32 N ATOM 52 CA GLY A 4 3.208 5.616 2.670 1.00 75.10 C ATOM 53 C GLY A 4 2.885 6.768 1.739 1.00 70.43 C ATOM 54 O GLY A 4 3.601 7.768 1.708 1.00 40.53 O ATOM 0 H GLY A 4 4.339 4.084 1.796 1.00 51.32 H new ATOM 0 HA2 GLY A 4 2.411 5.514 3.407 1.00 75.10 H new ATOM 0 HA3 GLY A 4 4.122 5.842 3.219 1.00 75.10 H new ATOM 58 N TRP A 5 1.806 6.626 0.977 1.00 22.02 N ATOM 59 CA TRP A 5 1.392 7.663 0.039 1.00 73.10 C ATOM 60 C TRP A 5 0.392 8.615 0.687 1.00 43.04 C ATOM 61 O TRP A 5 -0.529 9.104 0.032 1.00 22.00 O ATOM 62 CB TRP A 5 0.777 7.032 -1.211 1.00 62.15 C ATOM 63 CG TRP A 5 0.973 7.854 -2.449 1.00 42.12 C ATOM 64 CD1 TRP A 5 2.101 7.924 -3.216 1.00 51.44 C ATOM 65 CD2 TRP A 5 0.014 8.724 -3.061 1.00 25.10 C ATOM 66 NE1 TRP A 5 1.901 8.786 -4.268 1.00 71.32 N ATOM 67 CE2 TRP A 5 0.629 9.288 -4.196 1.00 12.50 C ATOM 68 CE3 TRP A 5 -1.303 9.079 -2.762 1.00 15.21 C ATOM 69 CZ2 TRP A 5 -0.031 10.188 -5.029 1.00 3.53 C ATOM 70 CZ3 TRP A 5 -1.957 9.973 -3.589 1.00 64.22 C ATOM 71 CH2 TRP A 5 -1.320 10.519 -4.712 1.00 34.30 C ATOM 0 H TRP A 5 1.203 5.804 0.990 1.00 22.02 H new ATOM 0 HA TRP A 5 2.276 8.233 -0.247 1.00 73.10 H new ATOM 0 HB2 TRP A 5 1.216 6.046 -1.365 1.00 62.15 H new ATOM 0 HB3 TRP A 5 -0.290 6.884 -1.047 1.00 62.15 H new ATOM 0 HD1 TRP A 5 3.015 7.382 -3.024 1.00 51.44 H new ATOM 0 HE1 TRP A 5 2.589 9.015 -4.986 1.00 71.32 H new ATOM 0 HE3 TRP A 5 -1.802 8.662 -1.900 1.00 15.21 H new ATOM 0 HZ2 TRP A 5 0.458 10.610 -5.895 1.00 3.53 H new ATOM 0 HZ3 TRP A 5 -2.975 10.255 -3.366 1.00 64.22 H new ATOM 0 HH2 TRP A 5 -1.857 11.215 -5.339 1.00 34.30 H new ATOM 82 N LYS A 6 0.579 8.875 1.976 1.00 24.01 N ATOM 83 CA LYS A 6 -0.305 9.770 2.713 1.00 43.22 C ATOM 84 C LYS A 6 0.014 11.229 2.399 1.00 35.33 C ATOM 85 O LYS A 6 -0.710 11.884 1.650 1.00 51.44 O ATOM 86 CB LYS A 6 -0.178 9.521 4.217 1.00 2.54 C ATOM 87 CG LYS A 6 -0.795 8.210 4.671 1.00 20.03 C ATOM 88 CD LYS A 6 0.270 7.181 5.012 1.00 11.02 C ATOM 89 CE LYS A 6 0.351 6.939 6.512 1.00 63.14 C ATOM 90 NZ LYS A 6 1.403 5.943 6.856 1.00 22.32 N ATOM 0 H LYS A 6 1.336 8.478 2.533 1.00 24.01 H new ATOM 0 HA LYS A 6 -1.330 9.565 2.403 1.00 43.22 H new ATOM 0 HB2 LYS A 6 0.877 9.530 4.490 1.00 2.54 H new ATOM 0 HB3 LYS A 6 -0.653 10.342 4.754 1.00 2.54 H new ATOM 0 HG2 LYS A 6 -1.425 8.386 5.543 1.00 20.03 H new ATOM 0 HG3 LYS A 6 -1.441 7.819 3.885 1.00 20.03 H new ATOM 0 HD2 LYS A 6 0.048 6.243 4.503 1.00 11.02 H new ATOM 0 HD3 LYS A 6 1.238 7.522 4.645 1.00 11.02 H new ATOM 0 HE2 LYS A 6 0.561 7.880 7.021 1.00 63.14 H new ATOM 0 HE3 LYS A 6 -0.615 6.588 6.876 1.00 63.14 H new ATOM 0 HZ1 LYS A 6 1.427 5.805 7.887 1.00 22.32 H new ATOM 0 HZ2 LYS A 6 1.189 5.038 6.391 1.00 22.32 H new ATOM 0 HZ3 LYS A 6 2.328 6.289 6.531 1.00 22.32 H new ATOM 104 N ARG A 7 1.101 11.730 2.977 1.00 73.34 N ATOM 105 CA ARG A 7 1.514 13.110 2.758 1.00 4.52 C ATOM 106 C ARG A 7 2.617 13.188 1.707 1.00 63.35 C ATOM 107 O ARG A 7 2.348 13.387 0.522 1.00 71.23 O ATOM 108 CB ARG A 7 2.000 13.733 4.068 1.00 12.24 C ATOM 109 CG ARG A 7 0.874 14.237 4.957 1.00 3.10 C ATOM 110 CD ARG A 7 0.268 13.111 5.780 1.00 54.32 C ATOM 111 NE ARG A 7 -0.364 13.605 7.001 1.00 61.43 N ATOM 112 CZ ARG A 7 -0.939 12.815 7.901 1.00 10.32 C ATOM 113 NH1 ARG A 7 -0.962 11.502 7.719 1.00 43.34 N ATOM 114 NH2 ARG A 7 -1.493 13.339 8.987 1.00 4.33 N ATOM 0 H ARG A 7 1.711 11.201 3.600 1.00 73.34 H new ATOM 0 HA ARG A 7 0.650 13.667 2.396 1.00 4.52 H new ATOM 0 HB2 ARG A 7 2.583 12.994 4.618 1.00 12.24 H new ATOM 0 HB3 ARG A 7 2.670 14.562 3.840 1.00 12.24 H new ATOM 0 HG2 ARG A 7 1.254 15.012 5.623 1.00 3.10 H new ATOM 0 HG3 ARG A 7 0.101 14.696 4.341 1.00 3.10 H new ATOM 0 HD2 ARG A 7 -0.470 12.579 5.179 1.00 54.32 H new ATOM 0 HD3 ARG A 7 1.045 12.392 6.039 1.00 54.32 H new ATOM 0 HE ARG A 7 -0.364 14.611 7.172 1.00 61.43 H new ATOM 0 HH11 ARG A 7 -0.537 11.095 6.886 1.00 43.34 H new ATOM 0 HH12 ARG A 7 -1.404 10.899 8.412 1.00 43.34 H new ATOM 0 HH21 ARG A 7 -1.477 14.349 9.131 1.00 4.33 H new ATOM 0 HH22 ARG A 7 -1.934 12.732 9.678 1.00 4.33 H new ATOM 128 N LYS A 8 3.861 13.029 2.148 1.00 55.42 N ATOM 129 CA LYS A 8 5.005 13.080 1.246 1.00 3.12 C ATOM 130 C LYS A 8 5.820 11.793 1.328 1.00 12.00 C ATOM 131 O LYS A 8 5.557 10.834 0.601 1.00 2.02 O ATOM 132 CB LYS A 8 5.893 14.280 1.583 1.00 41.30 C ATOM 133 CG LYS A 8 5.354 15.601 1.061 1.00 63.12 C ATOM 134 CD LYS A 8 4.497 16.303 2.100 1.00 11.42 C ATOM 135 CE LYS A 8 5.337 16.825 3.256 1.00 42.13 C ATOM 136 NZ LYS A 8 4.706 18.003 3.913 1.00 61.01 N ATOM 0 H LYS A 8 4.102 12.864 3.125 1.00 55.42 H new ATOM 0 HA LYS A 8 4.629 13.188 0.229 1.00 3.12 H new ATOM 0 HB2 LYS A 8 6.006 14.345 2.665 1.00 41.30 H new ATOM 0 HB3 LYS A 8 6.887 14.114 1.168 1.00 41.30 H new ATOM 0 HG2 LYS A 8 6.185 16.247 0.777 1.00 63.12 H new ATOM 0 HG3 LYS A 8 4.765 15.424 0.161 1.00 63.12 H new ATOM 0 HD2 LYS A 8 3.964 17.131 1.634 1.00 11.42 H new ATOM 0 HD3 LYS A 8 3.744 15.612 2.479 1.00 11.42 H new ATOM 0 HE2 LYS A 8 5.477 16.032 3.990 1.00 42.13 H new ATOM 0 HE3 LYS A 8 6.327 17.100 2.891 1.00 42.13 H new ATOM 0 HZ1 LYS A 8 5.309 18.329 4.695 1.00 61.01 H new ATOM 0 HZ2 LYS A 8 4.595 18.770 3.219 1.00 61.01 H new ATOM 0 HZ3 LYS A 8 3.772 17.735 4.284 1.00 61.01 H new ATOM 150 N CYS A 9 6.807 11.779 2.217 1.00 73.51 N ATOM 151 CA CYS A 9 7.659 10.608 2.394 1.00 42.21 C ATOM 152 C CYS A 9 7.635 10.132 3.843 1.00 44.51 C ATOM 153 O CYS A 9 8.628 10.217 4.566 1.00 1.22 O ATOM 154 CB CYS A 9 9.094 10.928 1.973 1.00 41.31 C ATOM 155 SG CYS A 9 9.258 11.459 0.252 1.00 14.23 S ATOM 0 H CYS A 9 7.037 12.564 2.826 1.00 73.51 H new ATOM 0 HA CYS A 9 7.272 9.809 1.762 1.00 42.21 H new ATOM 0 HB2 CYS A 9 9.486 11.711 2.622 1.00 41.31 H new ATOM 0 HB3 CYS A 9 9.713 10.045 2.130 1.00 41.31 H new ATOM 0 HG CYS A 9 10.507 11.709 -0.008 1.00 14.23 H new ATOM 161 N PRO A 10 6.475 9.621 4.279 1.00 13.11 N ATOM 162 CA PRO A 10 6.293 9.123 5.646 1.00 61.13 C ATOM 163 C PRO A 10 7.069 7.835 5.901 1.00 1.42 C ATOM 164 O PRO A 10 7.914 7.438 5.098 1.00 72.42 O ATOM 165 CB PRO A 10 4.787 8.865 5.732 1.00 14.41 C ATOM 166 CG PRO A 10 4.362 8.627 4.324 1.00 32.43 C ATOM 167 CD PRO A 10 5.250 9.489 3.472 1.00 44.54 C ATOM 0 HA PRO A 10 6.661 9.830 6.390 1.00 61.13 H new ATOM 0 HB2 PRO A 10 4.568 8.003 6.362 1.00 14.41 H new ATOM 0 HB3 PRO A 10 4.263 9.717 6.165 1.00 14.41 H new ATOM 0 HG2 PRO A 10 4.467 7.575 4.057 1.00 32.43 H new ATOM 0 HG3 PRO A 10 3.313 8.888 4.184 1.00 32.43 H new ATOM 0 HD2 PRO A 10 5.453 9.026 2.507 1.00 44.54 H new ATOM 0 HD3 PRO A 10 4.795 10.459 3.271 1.00 44.54 H new ATOM 175 N LEU A 11 6.778 7.187 7.024 1.00 54.43 N ATOM 176 CA LEU A 11 7.448 5.943 7.385 1.00 1.20 C ATOM 177 C LEU A 11 7.308 4.907 6.275 1.00 73.42 C ATOM 178 O LEU A 11 8.267 4.215 5.932 1.00 33.55 O ATOM 179 CB LEU A 11 6.872 5.391 8.690 1.00 60.20 C ATOM 180 CG LEU A 11 7.807 4.507 9.515 1.00 24.44 C ATOM 181 CD1 LEU A 11 9.028 5.295 9.966 1.00 74.22 C ATOM 182 CD2 LEU A 11 7.072 3.926 10.715 1.00 44.41 C ATOM 0 H LEU A 11 6.082 7.503 7.700 1.00 54.43 H new ATOM 0 HA LEU A 11 8.508 6.157 7.525 1.00 1.20 H new ATOM 0 HB2 LEU A 11 6.558 6.231 9.309 1.00 60.20 H new ATOM 0 HB3 LEU A 11 5.976 4.817 8.454 1.00 60.20 H new ATOM 0 HG LEU A 11 8.144 3.683 8.886 1.00 24.44 H new ATOM 0 HD11 LEU A 11 9.682 4.649 10.552 1.00 74.22 H new ATOM 0 HD12 LEU A 11 9.568 5.661 9.093 1.00 74.22 H new ATOM 0 HD13 LEU A 11 8.710 6.140 10.577 1.00 74.22 H new ATOM 0 HD21 LEU A 11 7.753 3.299 11.291 1.00 44.41 H new ATOM 0 HD22 LEU A 11 6.705 4.737 11.344 1.00 44.41 H new ATOM 0 HD23 LEU A 11 6.230 3.325 10.370 1.00 44.41 H new ATOM 194 N PHE A 12 6.107 4.806 5.714 1.00 11.45 N ATOM 195 CA PHE A 12 5.841 3.855 4.642 1.00 50.24 C ATOM 196 C PHE A 12 6.160 4.467 3.281 1.00 51.33 C ATOM 197 O PHE A 12 6.043 3.808 2.249 1.00 65.05 O ATOM 198 CB PHE A 12 4.379 3.405 4.681 1.00 41.20 C ATOM 199 CG PHE A 12 4.075 2.453 5.802 1.00 11.54 C ATOM 200 CD1 PHE A 12 4.208 1.086 5.624 1.00 43.03 C ATOM 201 CD2 PHE A 12 3.655 2.926 7.035 1.00 0.43 C ATOM 202 CE1 PHE A 12 3.930 0.207 6.654 1.00 55.52 C ATOM 203 CE2 PHE A 12 3.375 2.053 8.069 1.00 23.21 C ATOM 204 CZ PHE A 12 3.511 0.692 7.878 1.00 65.32 C ATOM 0 H PHE A 12 5.303 5.372 5.985 1.00 11.45 H new ATOM 0 HA PHE A 12 6.485 2.988 4.791 1.00 50.24 H new ATOM 0 HB2 PHE A 12 3.739 4.282 4.777 1.00 41.20 H new ATOM 0 HB3 PHE A 12 4.128 2.929 3.733 1.00 41.20 H new ATOM 0 HD1 PHE A 12 4.533 0.702 4.668 1.00 43.03 H new ATOM 0 HD2 PHE A 12 3.545 3.989 7.190 1.00 0.43 H new ATOM 0 HE1 PHE A 12 4.040 -0.857 6.502 1.00 55.52 H new ATOM 0 HE2 PHE A 12 3.050 2.435 9.026 1.00 23.21 H new ATOM 0 HZ PHE A 12 3.290 0.008 8.684 1.00 65.32 H new ATOM 214 N GLY A 13 6.563 5.734 3.288 1.00 51.41 N ATOM 215 CA GLY A 13 6.892 6.415 2.049 1.00 12.43 C ATOM 216 C GLY A 13 8.327 6.903 2.019 1.00 72.30 C ATOM 217 O GLY A 13 8.638 7.903 1.372 1.00 55.00 O ATOM 0 H GLY A 13 6.668 6.301 4.129 1.00 51.41 H new ATOM 0 HA2 GLY A 13 6.724 5.739 1.211 1.00 12.43 H new ATOM 0 HA3 GLY A 13 6.220 7.263 1.915 1.00 12.43 H new ATOM 221 N LYS A 14 9.205 6.196 2.722 1.00 60.40 N ATOM 222 CA LYS A 14 10.616 6.561 2.774 1.00 34.13 C ATOM 223 C LYS A 14 11.212 6.629 1.372 1.00 4.02 C ATOM 224 O LYS A 14 12.162 7.372 1.126 1.00 14.05 O ATOM 225 CB LYS A 14 11.394 5.553 3.623 1.00 73.42 C ATOM 226 CG LYS A 14 11.071 5.628 5.105 1.00 31.31 C ATOM 227 CD LYS A 14 11.508 4.369 5.835 1.00 0.15 C ATOM 228 CE LYS A 14 12.878 4.542 6.474 1.00 52.25 C ATOM 229 NZ LYS A 14 13.253 3.368 7.309 1.00 12.24 N ATOM 0 H LYS A 14 8.964 5.366 3.264 1.00 60.40 H new ATOM 0 HA LYS A 14 10.694 7.548 3.231 1.00 34.13 H new ATOM 0 HB2 LYS A 14 11.180 4.546 3.264 1.00 73.42 H new ATOM 0 HB3 LYS A 14 12.462 5.721 3.484 1.00 73.42 H new ATOM 0 HG2 LYS A 14 11.567 6.494 5.543 1.00 31.31 H new ATOM 0 HG3 LYS A 14 9.999 5.773 5.238 1.00 31.31 H new ATOM 0 HD2 LYS A 14 10.776 4.120 6.603 1.00 0.15 H new ATOM 0 HD3 LYS A 14 11.534 3.533 5.136 1.00 0.15 H new ATOM 0 HE2 LYS A 14 13.626 4.687 5.695 1.00 52.25 H new ATOM 0 HE3 LYS A 14 12.880 5.441 7.090 1.00 52.25 H new ATOM 0 HZ1 LYS A 14 14.192 3.525 7.727 1.00 12.24 H new ATOM 0 HZ2 LYS A 14 12.553 3.244 8.068 1.00 12.24 H new ATOM 0 HZ3 LYS A 14 13.276 2.514 6.716 1.00 12.24 H new ATOM 243 N GLY A 15 10.648 5.849 0.455 1.00 40.11 N ATOM 244 CA GLY A 15 11.137 5.837 -0.911 1.00 40.44 C ATOM 245 C GLY A 15 11.121 7.215 -1.545 1.00 23.55 C ATOM 246 O GLY A 15 12.126 7.924 -1.530 1.00 24.24 O ATOM 0 H GLY A 15 9.861 5.225 0.634 1.00 40.11 H new ATOM 0 HA2 GLY A 15 12.154 5.445 -0.926 1.00 40.44 H new ATOM 0 HA3 GLY A 15 10.525 5.159 -1.507 1.00 40.44 H new ATOM 250 N GLY A 16 9.977 7.594 -2.105 1.00 34.22 N ATOM 251 CA GLY A 16 9.856 8.893 -2.740 1.00 43.10 C ATOM 252 C GLY A 16 8.495 9.523 -2.519 1.00 25.05 C ATOM 253 O GLY A 16 7.524 8.829 -2.219 1.00 22.30 O ATOM 0 H GLY A 16 9.131 7.024 -2.130 1.00 34.22 H new ATOM 0 HA2 GLY A 16 10.628 9.557 -2.351 1.00 43.10 H new ATOM 0 HA3 GLY A 16 10.035 8.789 -3.810 1.00 43.10 H new TER 257 GLY A 16