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+ -176:sc= -0.172 (180deg=-0.26) 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 -54:sc= 0.598 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.590 2.645 -3.835 1.00 71.53 N ATOM 2 CA VAL A 1 4.127 3.942 -4.312 1.00 45.51 C ATOM 3 C VAL A 1 2.786 4.311 -3.689 1.00 32.31 C ATOM 4 O VAL A 1 2.506 5.483 -3.441 1.00 53.25 O ATOM 5 CB VAL A 1 3.991 3.961 -5.846 1.00 72.32 C ATOM 6 CG1 VAL A 1 2.801 3.122 -6.286 1.00 54.14 C ATOM 7 CG2 VAL A 1 3.863 5.390 -6.352 1.00 61.53 C ATOM 0 H1 VAL A 1 5.535 2.450 -4.222 1.00 71.53 H new ATOM 0 H2 VAL A 1 4.636 2.654 -2.796 1.00 71.53 H new ATOM 0 H3 VAL A 1 3.929 1.905 -4.146 1.00 71.53 H new ATOM 0 HA VAL A 1 4.877 4.674 -4.012 1.00 45.51 H new ATOM 0 HB VAL A 1 4.892 3.526 -6.279 1.00 72.32 H new ATOM 0 HG11 VAL A 1 2.720 3.147 -7.373 1.00 54.14 H new ATOM 0 HG12 VAL A 1 2.940 2.092 -5.956 1.00 54.14 H new ATOM 0 HG13 VAL A 1 1.889 3.525 -5.845 1.00 54.14 H new ATOM 0 HG21 VAL A 1 3.768 5.384 -7.438 1.00 61.53 H new ATOM 0 HG22 VAL A 1 2.980 5.854 -5.913 1.00 61.53 H new ATOM 0 HG23 VAL A 1 4.750 5.957 -6.068 1.00 61.53 H new ATOM 17 N ALA A 2 1.959 3.301 -3.437 1.00 25.20 N ATOM 18 CA ALA A 2 0.648 3.518 -2.840 1.00 34.21 C ATOM 19 C ALA A 2 0.714 3.425 -1.319 1.00 43.13 C ATOM 20 O ALA A 2 -0.085 4.042 -0.615 1.00 2.12 O ATOM 21 CB ALA A 2 -0.355 2.513 -3.388 1.00 43.05 C ATOM 0 H ALA A 2 2.175 2.324 -3.637 1.00 25.20 H new ATOM 0 HA ALA A 2 0.320 4.524 -3.103 1.00 34.21 H new ATOM 0 HB1 ALA A 2 -1.330 2.687 -2.933 1.00 43.05 H new ATOM 0 HB2 ALA A 2 -0.433 2.629 -4.469 1.00 43.05 H new ATOM 0 HB3 ALA A 2 -0.021 1.502 -3.155 1.00 43.05 H new ATOM 27 N ARG A 3 1.671 2.650 -0.820 1.00 4.12 N ATOM 28 CA ARG A 3 1.841 2.475 0.618 1.00 54.43 C ATOM 29 C ARG A 3 2.431 3.731 1.252 1.00 5.01 C ATOM 30 O ARG A 3 2.136 4.056 2.401 1.00 24.04 O ATOM 31 CB ARG A 3 2.742 1.273 0.904 1.00 5.42 C ATOM 32 CG ARG A 3 3.181 1.173 2.356 1.00 13.22 C ATOM 33 CD ARG A 3 4.658 1.498 2.516 1.00 15.51 C ATOM 34 NE ARG A 3 5.291 0.676 3.544 1.00 51.53 N ATOM 35 CZ ARG A 3 5.639 -0.592 3.359 1.00 45.13 C ATOM 36 NH1 ARG A 3 5.418 -1.180 2.191 1.00 33.35 N ATOM 37 NH2 ARG A 3 6.212 -1.274 4.342 1.00 33.24 N ATOM 0 H ARG A 3 2.341 2.133 -1.390 1.00 4.12 H new ATOM 0 HA ARG A 3 0.859 2.295 1.056 1.00 54.43 H new ATOM 0 HB2 ARG A 3 2.214 0.360 0.629 1.00 5.42 H new ATOM 0 HB3 ARG A 3 3.626 1.333 0.269 1.00 5.42 H new ATOM 0 HG2 ARG A 3 2.589 1.857 2.964 1.00 13.22 H new ATOM 0 HG3 ARG A 3 2.987 0.167 2.727 1.00 13.22 H new ATOM 0 HD2 ARG A 3 5.168 1.345 1.565 1.00 15.51 H new ATOM 0 HD3 ARG A 3 4.772 2.551 2.773 1.00 15.51 H new ATOM 0 HE ARG A 3 5.476 1.099 4.454 1.00 51.53 H new ATOM 0 HH11 ARG A 3 4.980 -0.658 1.432 1.00 33.35 H new ATOM 0 HH12 ARG A 3 5.686 -2.154 2.052 1.00 33.35 H new ATOM 0 HH21 ARG A 3 6.386 -0.824 5.241 1.00 33.24 H new ATOM 0 HH22 ARG A 3 6.479 -2.248 4.199 1.00 33.24 H new ATOM 51 N GLY A 4 3.269 4.433 0.494 1.00 13.13 N ATOM 52 CA GLY A 4 3.888 5.644 0.999 1.00 3.34 C ATOM 53 C GLY A 4 3.157 6.897 0.559 1.00 31.20 C ATOM 54 O GLY A 4 3.782 7.897 0.206 1.00 60.32 O ATOM 0 H GLY A 4 3.530 4.184 -0.460 1.00 13.13 H new ATOM 0 HA2 GLY A 4 3.916 5.607 2.088 1.00 3.34 H new ATOM 0 HA3 GLY A 4 4.921 5.691 0.655 1.00 3.34 H new ATOM 58 N TRP A 5 1.830 6.843 0.578 1.00 21.54 N ATOM 59 CA TRP A 5 1.013 7.982 0.176 1.00 32.41 C ATOM 60 C TRP A 5 0.115 8.438 1.320 1.00 12.44 C ATOM 61 O TRP A 5 -0.984 8.947 1.096 1.00 2.01 O ATOM 62 CB TRP A 5 0.162 7.620 -1.043 1.00 5.21 C ATOM 63 CG TRP A 5 0.296 8.597 -2.171 1.00 45.44 C ATOM 64 CD1 TRP A 5 0.328 8.309 -3.506 1.00 31.01 C ATOM 65 CD2 TRP A 5 0.419 10.020 -2.063 1.00 71.23 C ATOM 66 NE1 TRP A 5 0.463 9.467 -4.234 1.00 34.50 N ATOM 67 CE2 TRP A 5 0.520 10.530 -3.372 1.00 73.15 C ATOM 68 CE3 TRP A 5 0.451 10.912 -0.988 1.00 50.35 C ATOM 69 CZ2 TRP A 5 0.652 11.891 -3.632 1.00 54.44 C ATOM 70 CZ3 TRP A 5 0.582 12.263 -1.248 1.00 42.21 C ATOM 71 CH2 TRP A 5 0.680 12.742 -2.561 1.00 43.42 C ATOM 0 H TRP A 5 1.297 6.023 0.867 1.00 21.54 H new ATOM 0 HA TRP A 5 1.681 8.802 -0.086 1.00 32.41 H new ATOM 0 HB2 TRP A 5 0.447 6.628 -1.395 1.00 5.21 H new ATOM 0 HB3 TRP A 5 -0.884 7.563 -0.743 1.00 5.21 H new ATOM 0 HD1 TRP A 5 0.258 7.317 -3.927 1.00 31.01 H new ATOM 0 HE1 TRP A 5 0.513 9.525 -5.251 1.00 34.50 H new ATOM 0 HE3 TRP A 5 0.375 10.552 0.027 1.00 50.35 H new ATOM 0 HZ2 TRP A 5 0.730 12.262 -4.643 1.00 54.44 H new ATOM 0 HZ3 TRP A 5 0.609 12.962 -0.425 1.00 42.21 H new ATOM 0 HH2 TRP A 5 0.780 13.804 -2.731 1.00 43.42 H new ATOM 82 N LYS A 6 0.588 8.254 2.548 1.00 3.41 N ATOM 83 CA LYS A 6 -0.171 8.649 3.729 1.00 60.13 C ATOM 84 C LYS A 6 -0.169 10.165 3.896 1.00 45.15 C ATOM 85 O LYS A 6 -1.158 10.833 3.596 1.00 12.43 O ATOM 86 CB LYS A 6 0.411 7.987 4.980 1.00 61.34 C ATOM 87 CG LYS A 6 -0.276 6.685 5.355 1.00 54.34 C ATOM 88 CD LYS A 6 0.652 5.768 6.132 1.00 3.05 C ATOM 89 CE LYS A 6 -0.055 5.139 7.323 1.00 23.31 C ATOM 90 NZ LYS A 6 0.890 4.841 8.435 1.00 20.30 N ATOM 0 H LYS A 6 1.495 7.833 2.752 1.00 3.41 H new ATOM 0 HA LYS A 6 -1.201 8.317 3.595 1.00 60.13 H new ATOM 0 HB2 LYS A 6 1.472 7.795 4.819 1.00 61.34 H new ATOM 0 HB3 LYS A 6 0.336 8.682 5.817 1.00 61.34 H new ATOM 0 HG2 LYS A 6 -1.162 6.899 5.953 1.00 54.34 H new ATOM 0 HG3 LYS A 6 -0.616 6.179 4.452 1.00 54.34 H new ATOM 0 HD2 LYS A 6 1.026 4.984 5.474 1.00 3.05 H new ATOM 0 HD3 LYS A 6 1.518 6.333 6.478 1.00 3.05 H new ATOM 0 HE2 LYS A 6 -0.835 5.812 7.680 1.00 23.31 H new ATOM 0 HE3 LYS A 6 -0.548 4.219 7.009 1.00 23.31 H new ATOM 0 HZ1 LYS A 6 0.370 4.413 9.228 1.00 20.30 H new ATOM 0 HZ2 LYS A 6 1.620 4.179 8.102 1.00 20.30 H new ATOM 0 HZ3 LYS A 6 1.341 5.722 8.753 1.00 20.30 H new ATOM 104 N ARG A 7 0.950 10.702 4.373 1.00 34.54 N ATOM 105 CA ARG A 7 1.080 12.139 4.579 1.00 21.12 C ATOM 106 C ARG A 7 2.232 12.704 3.754 1.00 62.05 C ATOM 107 O ARG A 7 2.018 13.333 2.717 1.00 72.10 O ATOM 108 CB ARG A 7 1.303 12.445 6.061 1.00 13.24 C ATOM 109 CG ARG A 7 0.109 12.106 6.939 1.00 23.34 C ATOM 110 CD ARG A 7 -1.126 12.893 6.530 1.00 44.02 C ATOM 111 NE ARG A 7 -2.080 13.023 7.627 1.00 15.31 N ATOM 112 CZ ARG A 7 -3.221 13.698 7.533 1.00 61.23 C ATOM 113 NH1 ARG A 7 -3.547 14.300 6.397 1.00 20.41 N ATOM 114 NH2 ARG A 7 -4.038 13.771 8.575 1.00 32.15 N ATOM 0 H ARG A 7 1.779 10.163 4.624 1.00 34.54 H new ATOM 0 HA ARG A 7 0.154 12.613 4.252 1.00 21.12 H new ATOM 0 HB2 ARG A 7 2.171 11.887 6.412 1.00 13.24 H new ATOM 0 HB3 ARG A 7 1.537 13.504 6.174 1.00 13.24 H new ATOM 0 HG2 ARG A 7 -0.101 11.038 6.873 1.00 23.34 H new ATOM 0 HG3 ARG A 7 0.350 12.320 7.980 1.00 23.34 H new ATOM 0 HD2 ARG A 7 -0.828 13.885 6.190 1.00 44.02 H new ATOM 0 HD3 ARG A 7 -1.608 12.398 5.687 1.00 44.02 H new ATOM 0 HE ARG A 7 -1.859 12.571 8.514 1.00 15.31 H new ATOM 0 HH11 ARG A 7 -2.921 14.245 5.593 1.00 20.41 H new ATOM 0 HH12 ARG A 7 -4.423 14.817 6.327 1.00 20.41 H new ATOM 0 HH21 ARG A 7 -3.791 13.309 9.450 1.00 32.15 H new ATOM 0 HH22 ARG A 7 -4.913 14.289 8.501 1.00 32.15 H new ATOM 128 N LYS A 8 3.455 12.476 4.220 1.00 2.02 N ATOM 129 CA LYS A 8 4.642 12.961 3.526 1.00 62.10 C ATOM 130 C LYS A 8 5.554 11.803 3.134 1.00 61.24 C ATOM 131 O LYS A 8 6.712 12.008 2.769 1.00 5.53 O ATOM 132 CB LYS A 8 5.407 13.949 4.409 1.00 11.25 C ATOM 133 CG LYS A 8 5.679 13.428 5.810 1.00 2.40 C ATOM 134 CD LYS A 8 4.663 13.956 6.809 1.00 53.14 C ATOM 135 CE LYS A 8 4.760 13.228 8.140 1.00 32.14 C ATOM 136 NZ LYS A 8 3.697 13.662 9.089 1.00 51.02 N ATOM 0 H LYS A 8 3.650 11.958 5.077 1.00 2.02 H new ATOM 0 HA LYS A 8 4.318 13.470 2.618 1.00 62.10 H new ATOM 0 HB2 LYS A 8 6.356 14.192 3.930 1.00 11.25 H new ATOM 0 HB3 LYS A 8 4.838 14.876 4.479 1.00 11.25 H new ATOM 0 HG2 LYS A 8 5.653 12.338 5.805 1.00 2.40 H new ATOM 0 HG3 LYS A 8 6.682 13.722 6.120 1.00 2.40 H new ATOM 0 HD2 LYS A 8 4.824 15.023 6.964 1.00 53.14 H new ATOM 0 HD3 LYS A 8 3.658 13.841 6.403 1.00 53.14 H new ATOM 0 HE2 LYS A 8 4.681 12.154 7.973 1.00 32.14 H new ATOM 0 HE3 LYS A 8 5.739 13.411 8.583 1.00 32.14 H new ATOM 0 HZ1 LYS A 8 3.798 13.142 9.984 1.00 51.02 H new ATOM 0 HZ2 LYS A 8 3.788 14.682 9.269 1.00 51.02 H new ATOM 0 HZ3 LYS A 8 2.763 13.465 8.677 1.00 51.02 H new ATOM 150 N CYS A 9 5.024 10.587 3.209 1.00 42.01 N ATOM 151 CA CYS A 9 5.791 9.396 2.861 1.00 72.13 C ATOM 152 C CYS A 9 6.446 9.552 1.492 1.00 75.31 C ATOM 153 O CYS A 9 5.783 9.535 0.454 1.00 2.22 O ATOM 154 CB CYS A 9 4.888 8.162 2.870 1.00 75.10 C ATOM 155 SG CYS A 9 4.593 7.475 4.516 1.00 22.04 S ATOM 0 H CYS A 9 4.067 10.400 3.508 1.00 42.01 H new ATOM 0 HA CYS A 9 6.576 9.268 3.607 1.00 72.13 H new ATOM 0 HB2 CYS A 9 3.930 8.423 2.420 1.00 75.10 H new ATOM 0 HB3 CYS A 9 5.336 7.392 2.242 1.00 75.10 H new ATOM 0 HG CYS A 9 5.731 7.245 5.100 1.00 22.04 H new ATOM 161 N PRO A 10 7.778 9.708 1.487 1.00 14.33 N ATOM 162 CA PRO A 10 8.551 9.871 0.253 1.00 42.52 C ATOM 163 C PRO A 10 8.601 8.591 -0.574 1.00 14.12 C ATOM 164 O PRO A 10 8.364 8.611 -1.782 1.00 75.44 O ATOM 165 CB PRO A 10 9.950 10.237 0.756 1.00 13.23 C ATOM 166 CG PRO A 10 10.024 9.654 2.125 1.00 12.54 C ATOM 167 CD PRO A 10 8.631 9.738 2.687 1.00 63.32 C ATOM 0 HA PRO A 10 8.111 10.619 -0.407 1.00 42.52 H new ATOM 0 HB2 PRO A 10 10.724 9.826 0.108 1.00 13.23 H new ATOM 0 HB3 PRO A 10 10.093 11.317 0.777 1.00 13.23 H new ATOM 0 HG2 PRO A 10 10.369 8.621 2.091 1.00 12.54 H new ATOM 0 HG3 PRO A 10 10.729 10.206 2.746 1.00 12.54 H new ATOM 0 HD2 PRO A 10 8.416 8.903 3.354 1.00 63.32 H new ATOM 0 HD3 PRO A 10 8.484 10.652 3.262 1.00 63.32 H new ATOM 175 N LEU A 11 8.909 7.479 0.084 1.00 3.23 N ATOM 176 CA LEU A 11 8.989 6.188 -0.590 1.00 42.12 C ATOM 177 C LEU A 11 7.982 5.204 -0.004 1.00 55.32 C ATOM 178 O LEU A 11 6.952 4.917 -0.615 1.00 32.43 O ATOM 179 CB LEU A 11 10.403 5.617 -0.474 1.00 64.25 C ATOM 180 CG LEU A 11 11.318 5.839 -1.680 1.00 34.41 C ATOM 181 CD1 LEU A 11 12.450 6.789 -1.323 1.00 51.24 C ATOM 182 CD2 LEU A 11 11.870 4.512 -2.181 1.00 42.45 C ATOM 0 H LEU A 11 9.108 7.445 1.084 1.00 3.23 H new ATOM 0 HA LEU A 11 8.750 6.340 -1.643 1.00 42.12 H new ATOM 0 HB2 LEU A 11 10.879 6.055 0.403 1.00 64.25 H new ATOM 0 HB3 LEU A 11 10.327 4.545 -0.294 1.00 64.25 H new ATOM 0 HG LEU A 11 10.731 6.291 -2.480 1.00 34.41 H new ATOM 0 HD11 LEU A 11 13.090 6.935 -2.193 1.00 51.24 H new ATOM 0 HD12 LEU A 11 12.036 7.748 -1.012 1.00 51.24 H new ATOM 0 HD13 LEU A 11 13.037 6.366 -0.507 1.00 51.24 H new ATOM 0 HD21 LEU A 11 12.519 4.688 -3.039 1.00 42.45 H new ATOM 0 HD22 LEU A 11 12.442 4.032 -1.386 1.00 42.45 H new ATOM 0 HD23 LEU A 11 11.045 3.863 -2.477 1.00 42.45 H new ATOM 194 N PHE A 12 8.284 4.693 1.184 1.00 22.14 N ATOM 195 CA PHE A 12 7.404 3.742 1.854 1.00 4.22 C ATOM 196 C PHE A 12 6.921 4.297 3.191 1.00 61.10 C ATOM 197 O PHE A 12 5.773 4.719 3.322 1.00 41.32 O ATOM 198 CB PHE A 12 8.128 2.412 2.073 1.00 60.22 C ATOM 199 CG PHE A 12 8.417 1.670 0.799 1.00 12.11 C ATOM 200 CD1 PHE A 12 7.419 1.464 -0.139 1.00 73.54 C ATOM 201 CD2 PHE A 12 9.686 1.179 0.541 1.00 64.15 C ATOM 202 CE1 PHE A 12 7.681 0.782 -1.313 1.00 21.32 C ATOM 203 CE2 PHE A 12 9.955 0.497 -0.631 1.00 72.21 C ATOM 204 CZ PHE A 12 8.951 0.297 -1.558 1.00 73.23 C ATOM 0 H PHE A 12 9.132 4.921 1.703 1.00 22.14 H new ATOM 0 HA PHE A 12 6.537 3.575 1.215 1.00 4.22 H new ATOM 0 HB2 PHE A 12 9.066 2.600 2.596 1.00 60.22 H new ATOM 0 HB3 PHE A 12 7.522 1.780 2.723 1.00 60.22 H new ATOM 0 HD1 PHE A 12 6.424 1.841 0.049 1.00 73.54 H new ATOM 0 HD2 PHE A 12 10.474 1.331 1.264 1.00 64.15 H new ATOM 0 HE1 PHE A 12 6.894 0.629 -2.037 1.00 21.32 H new ATOM 0 HE2 PHE A 12 10.949 0.121 -0.822 1.00 72.21 H new ATOM 0 HZ PHE A 12 9.158 -0.238 -2.473 1.00 73.23 H new ATOM 214 N GLY A 13 7.807 4.291 4.182 1.00 2.45 N ATOM 215 CA GLY A 13 7.453 4.795 5.497 1.00 41.35 C ATOM 216 C GLY A 13 8.152 6.100 5.825 1.00 73.22 C ATOM 217 O GLY A 13 7.671 7.177 5.472 1.00 35.21 O ATOM 0 H GLY A 13 8.763 3.946 4.098 1.00 2.45 H new ATOM 0 HA2 GLY A 13 6.374 4.941 5.548 1.00 41.35 H new ATOM 0 HA3 GLY A 13 7.710 4.050 6.250 1.00 41.35 H new ATOM 221 N LYS A 14 9.290 6.005 6.504 1.00 72.01 N ATOM 222 CA LYS A 14 10.057 7.186 6.881 1.00 11.22 C ATOM 223 C LYS A 14 11.451 7.150 6.263 1.00 31.12 C ATOM 224 O LYS A 14 12.444 6.941 6.959 1.00 73.11 O ATOM 225 CB LYS A 14 10.165 7.284 8.405 1.00 43.04 C ATOM 226 CG LYS A 14 9.041 8.080 9.044 1.00 2.44 C ATOM 227 CD LYS A 14 7.742 7.293 9.066 1.00 21.44 C ATOM 228 CE LYS A 14 6.851 7.720 10.223 1.00 71.53 C ATOM 229 NZ LYS A 14 5.787 6.716 10.503 1.00 70.02 N ATOM 0 H LYS A 14 9.702 5.122 6.805 1.00 72.01 H new ATOM 0 HA LYS A 14 9.534 8.064 6.503 1.00 11.22 H new ATOM 0 HB2 LYS A 14 10.172 6.279 8.826 1.00 43.04 H new ATOM 0 HB3 LYS A 14 11.118 7.745 8.664 1.00 43.04 H new ATOM 0 HG2 LYS A 14 9.320 8.352 10.062 1.00 2.44 H new ATOM 0 HG3 LYS A 14 8.895 9.010 8.494 1.00 2.44 H new ATOM 0 HD2 LYS A 14 7.212 7.437 8.125 1.00 21.44 H new ATOM 0 HD3 LYS A 14 7.962 6.229 9.148 1.00 21.44 H new ATOM 0 HE2 LYS A 14 7.459 7.863 11.116 1.00 71.53 H new ATOM 0 HE3 LYS A 14 6.392 8.681 9.992 1.00 71.53 H new ATOM 0 HZ1 LYS A 14 5.201 7.043 11.298 1.00 70.02 H new ATOM 0 HZ2 LYS A 14 5.191 6.597 9.659 1.00 70.02 H new ATOM 0 HZ3 LYS A 14 6.225 5.805 10.748 1.00 70.02 H new ATOM 243 N GLY A 15 11.518 7.356 4.951 1.00 15.53 N ATOM 244 CA GLY A 15 12.795 7.345 4.262 1.00 33.44 C ATOM 245 C GLY A 15 13.430 8.719 4.195 1.00 52.33 C ATOM 246 O GLY A 15 13.896 9.144 3.138 1.00 10.24 O ATOM 0 H GLY A 15 10.710 7.530 4.353 1.00 15.53 H new ATOM 0 HA2 GLY A 15 13.473 6.659 4.771 1.00 33.44 H new ATOM 0 HA3 GLY A 15 12.655 6.963 3.251 1.00 33.44 H new ATOM 250 N GLY A 16 13.447 9.418 5.326 1.00 51.22 N ATOM 251 CA GLY A 16 14.030 10.746 5.368 1.00 10.43 C ATOM 252 C GLY A 16 15.531 10.728 5.160 1.00 62.54 C ATOM 253 O GLY A 16 16.288 11.214 6.000 1.00 35.33 O ATOM 0 H GLY A 16 13.068 9.088 6.213 1.00 51.22 H new ATOM 0 HA2 GLY A 16 13.568 11.367 4.601 1.00 10.43 H new ATOM 0 HA3 GLY A 16 13.805 11.208 6.329 1.00 10.43 H new TER 257 GLY A 16