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+ -160:sc= -0.0772 (180deg=-0.708) 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= -0.47 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 7.574 1.282 -4.327 1.00 13.11 N ATOM 2 CA VAL A 1 6.370 0.873 -3.613 1.00 24.24 C ATOM 3 C VAL A 1 5.820 2.014 -2.764 1.00 70.34 C ATOM 4 O VAL A 1 6.571 2.861 -2.282 1.00 63.24 O ATOM 5 CB VAL A 1 6.642 -0.342 -2.705 1.00 41.04 C ATOM 6 CG1 VAL A 1 5.344 -0.865 -2.110 1.00 73.23 C ATOM 7 CG2 VAL A 1 7.361 -1.435 -3.481 1.00 24.21 C ATOM 0 H1 VAL A 1 7.735 0.642 -5.131 1.00 13.11 H new ATOM 0 H2 VAL A 1 7.457 2.255 -4.676 1.00 13.11 H new ATOM 0 H3 VAL A 1 8.390 1.241 -3.683 1.00 13.11 H new ATOM 0 HA VAL A 1 5.633 0.597 -4.367 1.00 24.24 H new ATOM 0 HB VAL A 1 7.287 -0.025 -1.886 1.00 41.04 H new ATOM 0 HG11 VAL A 1 5.556 -1.723 -1.472 1.00 73.23 H new ATOM 0 HG12 VAL A 1 4.873 -0.080 -1.518 1.00 73.23 H new ATOM 0 HG13 VAL A 1 4.672 -1.167 -2.913 1.00 73.23 H new ATOM 0 HG21 VAL A 1 7.545 -2.286 -2.825 1.00 24.21 H new ATOM 0 HG22 VAL A 1 6.743 -1.752 -4.321 1.00 24.21 H new ATOM 0 HG23 VAL A 1 8.311 -1.052 -3.854 1.00 24.21 H new ATOM 17 N ALA A 2 4.503 2.029 -2.586 1.00 21.14 N ATOM 18 CA ALA A 2 3.852 3.064 -1.793 1.00 53.31 C ATOM 19 C ALA A 2 3.371 2.511 -0.456 1.00 11.21 C ATOM 20 O ALA A 2 2.175 2.522 -0.163 1.00 2.13 O ATOM 21 CB ALA A 2 2.688 3.667 -2.566 1.00 70.13 C ATOM 0 H ALA A 2 3.866 1.336 -2.980 1.00 21.14 H new ATOM 0 HA ALA A 2 4.584 3.846 -1.591 1.00 53.31 H new ATOM 0 HB1 ALA A 2 2.211 4.439 -1.962 1.00 70.13 H new ATOM 0 HB2 ALA A 2 3.056 4.107 -3.493 1.00 70.13 H new ATOM 0 HB3 ALA A 2 1.962 2.887 -2.798 1.00 70.13 H new ATOM 27 N ARG A 3 4.310 2.028 0.351 1.00 34.21 N ATOM 28 CA ARG A 3 3.981 1.468 1.657 1.00 52.43 C ATOM 29 C ARG A 3 3.312 2.515 2.544 1.00 61.34 C ATOM 30 O ARG A 3 2.101 2.481 2.756 1.00 72.13 O ATOM 31 CB ARG A 3 5.242 0.936 2.340 1.00 41.44 C ATOM 32 CG ARG A 3 5.686 -0.423 1.825 1.00 32.20 C ATOM 33 CD ARG A 3 4.816 -1.540 2.380 1.00 31.13 C ATOM 34 NE ARG A 3 5.493 -2.287 3.437 1.00 13.02 N ATOM 35 CZ ARG A 3 4.935 -3.296 4.096 1.00 21.54 C ATOM 36 NH1 ARG A 3 3.698 -3.678 3.809 1.00 43.14 N ATOM 37 NH2 ARG A 3 5.615 -3.927 5.045 1.00 21.04 N ATOM 0 H ARG A 3 5.304 2.013 0.124 1.00 34.21 H new ATOM 0 HA ARG A 3 3.283 0.644 1.506 1.00 52.43 H new ATOM 0 HB2 ARG A 3 6.052 1.652 2.197 1.00 41.44 H new ATOM 0 HB3 ARG A 3 5.063 0.868 3.413 1.00 41.44 H new ATOM 0 HG2 ARG A 3 5.642 -0.433 0.736 1.00 32.20 H new ATOM 0 HG3 ARG A 3 6.725 -0.597 2.104 1.00 32.20 H new ATOM 0 HD2 ARG A 3 3.890 -1.118 2.770 1.00 31.13 H new ATOM 0 HD3 ARG A 3 4.542 -2.220 1.574 1.00 31.13 H new ATOM 0 HE ARG A 3 6.446 -2.019 3.682 1.00 13.02 H new ATOM 0 HH11 ARG A 3 3.172 -3.196 3.080 1.00 43.14 H new ATOM 0 HH12 ARG A 3 3.273 -4.453 4.317 1.00 43.14 H new ATOM 0 HH21 ARG A 3 6.567 -3.637 5.269 1.00 21.04 H new ATOM 0 HH22 ARG A 3 5.186 -4.702 5.551 1.00 21.04 H new ATOM 51 N GLY A 4 4.111 3.444 3.060 1.00 62.31 N ATOM 52 CA GLY A 4 3.579 4.486 3.918 1.00 23.02 C ATOM 53 C GLY A 4 3.411 5.806 3.192 1.00 74.54 C ATOM 54 O GLY A 4 4.050 6.799 3.539 1.00 74.24 O ATOM 0 H GLY A 4 5.117 3.493 2.899 1.00 62.31 H new ATOM 0 HA2 GLY A 4 2.615 4.168 4.315 1.00 23.02 H new ATOM 0 HA3 GLY A 4 4.244 4.626 4.770 1.00 23.02 H new ATOM 58 N TRP A 5 2.550 5.816 2.180 1.00 10.02 N ATOM 59 CA TRP A 5 2.301 7.024 1.401 1.00 32.24 C ATOM 60 C TRP A 5 1.109 7.794 1.958 1.00 13.31 C ATOM 61 O TRP A 5 0.273 8.294 1.205 1.00 40.31 O ATOM 62 CB TRP A 5 2.054 6.668 -0.065 1.00 73.44 C ATOM 63 CG TRP A 5 2.708 7.615 -1.025 1.00 71.11 C ATOM 64 CD1 TRP A 5 4.016 7.609 -1.419 1.00 55.31 C ATOM 65 CD2 TRP A 5 2.085 8.707 -1.710 1.00 2.44 C ATOM 66 NE1 TRP A 5 4.243 8.633 -2.307 1.00 62.44 N ATOM 67 CE2 TRP A 5 3.075 9.320 -2.503 1.00 11.42 C ATOM 68 CE3 TRP A 5 0.788 9.226 -1.731 1.00 51.23 C ATOM 69 CZ2 TRP A 5 2.806 10.425 -3.306 1.00 53.21 C ATOM 70 CZ3 TRP A 5 0.522 10.323 -2.529 1.00 4.01 C ATOM 71 CH2 TRP A 5 1.527 10.912 -3.308 1.00 51.50 C ATOM 0 H TRP A 5 2.013 5.002 1.880 1.00 10.02 H new ATOM 0 HA TRP A 5 3.184 7.659 1.469 1.00 32.24 H new ATOM 0 HB2 TRP A 5 2.422 5.659 -0.253 1.00 73.44 H new ATOM 0 HB3 TRP A 5 0.980 6.656 -0.252 1.00 73.44 H new ATOM 0 HD1 TRP A 5 4.761 6.904 -1.082 1.00 55.31 H new ATOM 0 HE1 TRP A 5 5.137 8.847 -2.749 1.00 62.44 H new ATOM 0 HE3 TRP A 5 0.007 8.778 -1.134 1.00 51.23 H new ATOM 0 HZ2 TRP A 5 3.579 10.882 -3.906 1.00 53.21 H new ATOM 0 HZ3 TRP A 5 -0.477 10.733 -2.552 1.00 4.01 H new ATOM 0 HH2 TRP A 5 1.287 11.767 -3.922 1.00 51.50 H new ATOM 82 N LYS A 6 1.035 7.887 3.282 1.00 45.04 N ATOM 83 CA LYS A 6 -0.054 8.598 3.940 1.00 2.21 C ATOM 84 C LYS A 6 -0.241 9.987 3.337 1.00 64.54 C ATOM 85 O LYS A 6 -1.107 10.193 2.487 1.00 61.35 O ATOM 86 CB LYS A 6 0.220 8.716 5.441 1.00 21.41 C ATOM 87 CG LYS A 6 -0.260 7.518 6.242 1.00 24.25 C ATOM 88 CD LYS A 6 -1.767 7.349 6.145 1.00 65.34 C ATOM 89 CE LYS A 6 -2.367 6.918 7.474 1.00 25.51 C ATOM 90 NZ LYS A 6 -3.607 6.115 7.288 1.00 14.34 N ATOM 0 H LYS A 6 1.717 7.478 3.920 1.00 45.04 H new ATOM 0 HA LYS A 6 -0.970 8.028 3.787 1.00 2.21 H new ATOM 0 HB2 LYS A 6 1.291 8.842 5.598 1.00 21.41 H new ATOM 0 HB3 LYS A 6 -0.265 9.615 5.821 1.00 21.41 H new ATOM 0 HG2 LYS A 6 0.232 6.616 5.879 1.00 24.25 H new ATOM 0 HG3 LYS A 6 0.027 7.639 7.287 1.00 24.25 H new ATOM 0 HD2 LYS A 6 -2.220 8.289 5.828 1.00 65.34 H new ATOM 0 HD3 LYS A 6 -2.002 6.608 5.381 1.00 65.34 H new ATOM 0 HE2 LYS A 6 -1.635 6.332 8.030 1.00 25.51 H new ATOM 0 HE3 LYS A 6 -2.592 7.800 8.074 1.00 25.51 H new ATOM 0 HZ1 LYS A 6 -3.985 5.840 8.217 1.00 14.34 H new ATOM 0 HZ2 LYS A 6 -4.315 6.682 6.780 1.00 14.34 H new ATOM 0 HZ3 LYS A 6 -3.388 5.260 6.737 1.00 14.34 H new ATOM 104 N ARG A 7 0.578 10.935 3.780 1.00 21.34 N ATOM 105 CA ARG A 7 0.503 12.303 3.283 1.00 12.24 C ATOM 106 C ARG A 7 1.830 12.731 2.664 1.00 23.33 C ATOM 107 O ARG A 7 1.995 12.707 1.444 1.00 24.24 O ATOM 108 CB ARG A 7 0.125 13.260 4.416 1.00 74.40 C ATOM 109 CG ARG A 7 -1.366 13.293 4.713 1.00 64.01 C ATOM 110 CD ARG A 7 -1.637 13.249 6.209 1.00 42.34 C ATOM 111 NE ARG A 7 -3.021 13.590 6.524 1.00 54.20 N ATOM 112 CZ ARG A 7 -3.528 13.546 7.751 1.00 2.12 C ATOM 113 NH1 ARG A 7 -2.767 13.178 8.773 1.00 73.11 N ATOM 114 NH2 ARG A 7 -4.798 13.871 7.958 1.00 5.24 N ATOM 0 H ARG A 7 1.301 10.781 4.482 1.00 21.34 H new ATOM 0 HA ARG A 7 -0.267 12.340 2.512 1.00 12.24 H new ATOM 0 HB2 ARG A 7 0.661 12.969 5.320 1.00 74.40 H new ATOM 0 HB3 ARG A 7 0.458 14.265 4.158 1.00 74.40 H new ATOM 0 HG2 ARG A 7 -1.803 14.198 4.289 1.00 64.01 H new ATOM 0 HG3 ARG A 7 -1.853 12.447 4.229 1.00 64.01 H new ATOM 0 HD2 ARG A 7 -1.414 12.252 6.589 1.00 42.34 H new ATOM 0 HD3 ARG A 7 -0.968 13.942 6.719 1.00 42.34 H new ATOM 0 HE ARG A 7 -3.632 13.878 5.760 1.00 54.20 H new ATOM 0 HH11 ARG A 7 -1.790 12.928 8.618 1.00 73.11 H new ATOM 0 HH12 ARG A 7 -3.158 13.145 9.714 1.00 73.11 H new ATOM 0 HH21 ARG A 7 -5.386 14.155 7.174 1.00 5.24 H new ATOM 0 HH22 ARG A 7 -5.186 13.837 8.901 1.00 5.24 H new ATOM 128 N LYS A 8 2.774 13.122 3.513 1.00 3.13 N ATOM 129 CA LYS A 8 4.088 13.555 3.051 1.00 20.55 C ATOM 130 C LYS A 8 5.190 12.693 3.660 1.00 34.41 C ATOM 131 O LYS A 8 6.337 13.126 3.776 1.00 33.22 O ATOM 132 CB LYS A 8 4.319 15.024 3.410 1.00 41.31 C ATOM 133 CG LYS A 8 3.115 15.911 3.146 1.00 53.31 C ATOM 134 CD LYS A 8 2.659 15.817 1.699 1.00 2.23 C ATOM 135 CE LYS A 8 2.649 17.182 1.028 1.00 5.12 C ATOM 136 NZ LYS A 8 3.119 17.109 -0.383 1.00 52.52 N ATOM 0 H LYS A 8 2.654 13.148 4.526 1.00 3.13 H new ATOM 0 HA LYS A 8 4.120 13.443 1.967 1.00 20.55 H new ATOM 0 HB2 LYS A 8 4.587 15.094 4.464 1.00 41.31 H new ATOM 0 HB3 LYS A 8 5.168 15.400 2.840 1.00 41.31 H new ATOM 0 HG2 LYS A 8 2.297 15.621 3.806 1.00 53.31 H new ATOM 0 HG3 LYS A 8 3.365 16.945 3.383 1.00 53.31 H new ATOM 0 HD2 LYS A 8 3.320 15.146 1.151 1.00 2.23 H new ATOM 0 HD3 LYS A 8 1.660 15.383 1.659 1.00 2.23 H new ATOM 0 HE2 LYS A 8 1.639 17.592 1.054 1.00 5.12 H new ATOM 0 HE3 LYS A 8 3.286 17.867 1.588 1.00 5.12 H new ATOM 0 HZ1 LYS A 8 3.098 18.059 -0.806 1.00 52.52 H new ATOM 0 HZ2 LYS A 8 4.092 16.741 -0.406 1.00 52.52 H new ATOM 0 HZ3 LYS A 8 2.496 16.475 -0.924 1.00 52.52 H new ATOM 150 N CYS A 9 4.834 11.472 4.045 1.00 5.03 N ATOM 151 CA CYS A 9 5.794 10.549 4.641 1.00 32.04 C ATOM 152 C CYS A 9 7.068 10.475 3.807 1.00 41.14 C ATOM 153 O CYS A 9 7.093 9.904 2.716 1.00 10.30 O ATOM 154 CB CYS A 9 5.177 9.156 4.776 1.00 13.25 C ATOM 155 SG CYS A 9 4.334 8.872 6.351 1.00 61.32 S ATOM 0 H CYS A 9 3.889 11.099 3.955 1.00 5.03 H new ATOM 0 HA CYS A 9 6.052 10.922 5.632 1.00 32.04 H new ATOM 0 HB2 CYS A 9 4.467 9.005 3.963 1.00 13.25 H new ATOM 0 HB3 CYS A 9 5.962 8.409 4.656 1.00 13.25 H new ATOM 0 HG CYS A 9 3.843 7.668 6.370 1.00 61.32 H new ATOM 161 N PRO A 10 8.153 11.067 4.328 1.00 13.33 N ATOM 162 CA PRO A 10 9.451 11.083 3.647 1.00 14.31 C ATOM 163 C PRO A 10 10.102 9.705 3.608 1.00 75.04 C ATOM 164 O PRO A 10 10.553 9.250 2.556 1.00 42.34 O ATOM 165 CB PRO A 10 10.285 12.045 4.497 1.00 63.31 C ATOM 166 CG PRO A 10 9.665 11.990 5.850 1.00 1.13 C ATOM 167 CD PRO A 10 8.196 11.766 5.624 1.00 55.44 C ATOM 0 HA PRO A 10 9.360 11.384 2.603 1.00 14.31 H new ATOM 0 HB2 PRO A 10 11.331 11.740 4.528 1.00 63.31 H new ATOM 0 HB3 PRO A 10 10.259 13.056 4.091 1.00 63.31 H new ATOM 0 HG2 PRO A 10 10.096 11.184 6.444 1.00 1.13 H new ATOM 0 HG3 PRO A 10 9.839 12.917 6.397 1.00 1.13 H new ATOM 0 HD2 PRO A 10 7.754 11.166 6.419 1.00 55.44 H new ATOM 0 HD3 PRO A 10 7.646 12.707 5.592 1.00 55.44 H new ATOM 175 N LEU A 11 10.146 9.044 4.759 1.00 63.21 N ATOM 176 CA LEU A 11 10.742 7.716 4.856 1.00 70.32 C ATOM 177 C LEU A 11 9.708 6.633 4.567 1.00 74.51 C ATOM 178 O LEU A 11 9.999 5.646 3.890 1.00 55.33 O ATOM 179 CB LEU A 11 11.343 7.505 6.247 1.00 70.04 C ATOM 180 CG LEU A 11 12.536 6.552 6.325 1.00 43.12 C ATOM 181 CD1 LEU A 11 13.708 7.098 5.524 1.00 63.43 C ATOM 182 CD2 LEU A 11 12.940 6.321 7.774 1.00 71.34 C ATOM 0 H LEU A 11 9.776 9.406 5.638 1.00 63.21 H new ATOM 0 HA LEU A 11 11.534 7.645 4.110 1.00 70.32 H new ATOM 0 HB2 LEU A 11 11.652 8.474 6.638 1.00 70.04 H new ATOM 0 HB3 LEU A 11 10.560 7.130 6.906 1.00 70.04 H new ATOM 0 HG LEU A 11 12.241 5.595 5.894 1.00 43.12 H new ATOM 0 HD11 LEU A 11 14.548 6.407 5.591 1.00 63.43 H new ATOM 0 HD12 LEU A 11 13.414 7.212 4.481 1.00 63.43 H new ATOM 0 HD13 LEU A 11 14.003 8.067 5.926 1.00 63.43 H new ATOM 0 HD21 LEU A 11 13.791 5.640 7.810 1.00 71.34 H new ATOM 0 HD22 LEU A 11 13.216 7.271 8.231 1.00 71.34 H new ATOM 0 HD23 LEU A 11 12.103 5.886 8.320 1.00 71.34 H new ATOM 194 N PHE A 12 8.498 6.824 5.083 1.00 21.01 N ATOM 195 CA PHE A 12 7.419 5.864 4.880 1.00 43.04 C ATOM 196 C PHE A 12 6.892 5.933 3.449 1.00 3.23 C ATOM 197 O PHE A 12 6.398 4.944 2.910 1.00 53.43 O ATOM 198 CB PHE A 12 6.281 6.127 5.868 1.00 61.22 C ATOM 199 CG PHE A 12 6.130 5.053 6.907 1.00 12.21 C ATOM 200 CD1 PHE A 12 5.995 3.725 6.536 1.00 55.21 C ATOM 201 CD2 PHE A 12 6.122 5.372 8.256 1.00 42.15 C ATOM 202 CE1 PHE A 12 5.855 2.735 7.490 1.00 64.42 C ATOM 203 CE2 PHE A 12 5.984 4.386 9.214 1.00 71.11 C ATOM 204 CZ PHE A 12 5.849 3.066 8.831 1.00 61.34 C ATOM 0 H PHE A 12 8.240 7.635 5.645 1.00 21.01 H new ATOM 0 HA PHE A 12 7.818 4.865 5.054 1.00 43.04 H new ATOM 0 HB2 PHE A 12 6.456 7.081 6.366 1.00 61.22 H new ATOM 0 HB3 PHE A 12 5.346 6.222 5.316 1.00 61.22 H new ATOM 0 HD1 PHE A 12 5.999 3.460 5.489 1.00 55.21 H new ATOM 0 HD2 PHE A 12 6.225 6.403 8.562 1.00 42.15 H new ATOM 0 HE1 PHE A 12 5.750 1.704 7.187 1.00 64.42 H new ATOM 0 HE2 PHE A 12 5.982 4.647 10.262 1.00 71.11 H new ATOM 0 HZ PHE A 12 5.739 2.294 9.578 1.00 61.34 H new ATOM 214 N GLY A 13 7.002 7.110 2.841 1.00 51.43 N ATOM 215 CA GLY A 13 6.532 7.288 1.479 1.00 10.22 C ATOM 216 C GLY A 13 7.090 6.244 0.532 1.00 14.14 C ATOM 217 O GLY A 13 6.480 5.195 0.324 1.00 71.04 O ATOM 0 H GLY A 13 7.408 7.943 3.267 1.00 51.43 H new ATOM 0 HA2 GLY A 13 5.443 7.242 1.465 1.00 10.22 H new ATOM 0 HA3 GLY A 13 6.814 8.281 1.127 1.00 10.22 H new ATOM 221 N LYS A 14 8.252 6.531 -0.044 1.00 53.14 N ATOM 222 CA LYS A 14 8.893 5.610 -0.975 1.00 74.22 C ATOM 223 C LYS A 14 9.852 4.677 -0.243 1.00 60.33 C ATOM 224 O LYS A 14 10.037 3.526 -0.638 1.00 52.43 O ATOM 225 CB LYS A 14 9.646 6.387 -2.057 1.00 2.22 C ATOM 226 CG LYS A 14 8.734 7.111 -3.032 1.00 44.13 C ATOM 227 CD LYS A 14 9.063 8.593 -3.109 1.00 24.42 C ATOM 228 CE LYS A 14 8.320 9.271 -4.249 1.00 74.52 C ATOM 229 NZ LYS A 14 8.813 10.655 -4.488 1.00 64.00 N ATOM 0 H LYS A 14 8.770 7.395 0.118 1.00 53.14 H new ATOM 0 HA LYS A 14 8.115 5.008 -1.445 1.00 74.22 H new ATOM 0 HB2 LYS A 14 10.304 7.114 -1.580 1.00 2.22 H new ATOM 0 HB3 LYS A 14 10.282 5.697 -2.611 1.00 2.22 H new ATOM 0 HG2 LYS A 14 8.830 6.664 -4.022 1.00 44.13 H new ATOM 0 HG3 LYS A 14 7.696 6.983 -2.724 1.00 44.13 H new ATOM 0 HD2 LYS A 14 8.802 9.074 -2.166 1.00 24.42 H new ATOM 0 HD3 LYS A 14 10.137 8.722 -3.246 1.00 24.42 H new ATOM 0 HE2 LYS A 14 8.436 8.682 -5.159 1.00 74.52 H new ATOM 0 HE3 LYS A 14 7.254 9.299 -4.022 1.00 74.52 H new ATOM 0 HZ1 LYS A 14 8.281 11.082 -5.273 1.00 64.00 H new ATOM 0 HZ2 LYS A 14 8.679 11.225 -3.628 1.00 64.00 H new ATOM 0 HZ3 LYS A 14 9.824 10.626 -4.730 1.00 64.00 H new ATOM 243 N GLY A 15 10.459 5.180 0.827 1.00 45.30 N ATOM 244 CA GLY A 15 11.391 4.378 1.597 1.00 21.35 C ATOM 245 C GLY A 15 10.803 3.043 2.011 1.00 53.23 C ATOM 246 O GLY A 15 11.225 1.994 1.526 1.00 14.12 O ATOM 0 H GLY A 15 10.322 6.129 1.175 1.00 45.30 H new ATOM 0 HA2 GLY A 15 12.292 4.208 1.008 1.00 21.35 H new ATOM 0 HA3 GLY A 15 11.692 4.931 2.487 1.00 21.35 H new ATOM 250 N GLY A 16 9.825 3.082 2.911 1.00 2.42 N ATOM 251 CA GLY A 16 9.195 1.860 3.376 1.00 42.41 C ATOM 252 C GLY A 16 10.130 1.007 4.209 1.00 22.25 C ATOM 253 O GLY A 16 10.363 1.295 5.383 1.00 23.43 O ATOM 0 H GLY A 16 9.458 3.938 3.326 1.00 2.42 H new ATOM 0 HA2 GLY A 16 8.314 2.111 3.967 1.00 42.41 H new ATOM 0 HA3 GLY A 16 8.850 1.283 2.518 1.00 42.41 H new TER 257 GLY A 16