USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 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+ -148:sc= -3.38! (180deg=-4.64!) USER MOD Single : A 6 LYS NZ :NH3+ -104:sc= -0.267 (180deg=-2.33!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.0173 USER MOD Single : A 14 LYS NZ :NH3+ 150:sc= 0 (180deg=-0.0814) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 8.337 2.525 -3.435 1.00 40.32 N ATOM 2 CA VAL A 1 8.453 3.946 -3.130 1.00 42.31 C ATOM 3 C VAL A 1 7.101 4.539 -2.750 1.00 50.23 C ATOM 4 O VAL A 1 7.029 5.540 -2.038 1.00 53.10 O ATOM 5 CB VAL A 1 9.029 4.731 -4.324 1.00 14.52 C ATOM 6 CG1 VAL A 1 9.224 6.195 -3.957 1.00 32.44 C ATOM 7 CG2 VAL A 1 10.337 4.111 -4.788 1.00 63.42 C ATOM 0 H1 VAL A 1 9.215 2.039 -3.164 1.00 40.32 H new ATOM 0 H2 VAL A 1 7.539 2.120 -2.905 1.00 40.32 H new ATOM 0 H3 VAL A 1 8.173 2.401 -4.455 1.00 40.32 H new ATOM 0 HA VAL A 1 9.135 4.034 -2.284 1.00 42.31 H new ATOM 0 HB VAL A 1 8.317 4.679 -5.148 1.00 14.52 H new ATOM 0 HG11 VAL A 1 9.632 6.733 -4.813 1.00 32.44 H new ATOM 0 HG12 VAL A 1 8.265 6.631 -3.677 1.00 32.44 H new ATOM 0 HG13 VAL A 1 9.915 6.271 -3.118 1.00 32.44 H new ATOM 0 HG21 VAL A 1 10.729 4.678 -5.632 1.00 63.42 H new ATOM 0 HG22 VAL A 1 11.059 4.130 -3.971 1.00 63.42 H new ATOM 0 HG23 VAL A 1 10.162 3.080 -5.094 1.00 63.42 H new ATOM 17 N ALA A 2 6.031 3.914 -3.230 1.00 60.14 N ATOM 18 CA ALA A 2 4.680 4.378 -2.939 1.00 63.02 C ATOM 19 C ALA A 2 3.880 3.310 -2.201 1.00 41.13 C ATOM 20 O ALA A 2 2.884 2.802 -2.715 1.00 73.44 O ATOM 21 CB ALA A 2 3.971 4.778 -4.225 1.00 30.35 C ATOM 0 H ALA A 2 6.074 3.085 -3.822 1.00 60.14 H new ATOM 0 HA ALA A 2 4.754 5.251 -2.291 1.00 63.02 H new ATOM 0 HB1 ALA A 2 2.963 5.122 -3.993 1.00 30.35 H new ATOM 0 HB2 ALA A 2 4.526 5.580 -4.712 1.00 30.35 H new ATOM 0 HB3 ALA A 2 3.916 3.918 -4.893 1.00 30.35 H new ATOM 27 N ARG A 3 4.323 2.974 -0.994 1.00 50.11 N ATOM 28 CA ARG A 3 3.649 1.965 -0.187 1.00 34.25 C ATOM 29 C ARG A 3 2.403 2.544 0.479 1.00 64.33 C ATOM 30 O ARG A 3 1.280 2.274 0.057 1.00 34.11 O ATOM 31 CB ARG A 3 4.599 1.414 0.878 1.00 3.10 C ATOM 32 CG ARG A 3 5.290 0.123 0.469 1.00 53.31 C ATOM 33 CD ARG A 3 6.481 -0.179 1.364 1.00 21.22 C ATOM 34 NE ARG A 3 6.077 -0.807 2.619 1.00 21.23 N ATOM 35 CZ ARG A 3 6.927 -1.397 3.453 1.00 73.33 C ATOM 36 NH1 ARG A 3 8.220 -1.439 3.166 1.00 64.31 N ATOM 37 NH2 ARG A 3 6.483 -1.946 4.576 1.00 34.50 N ATOM 0 H ARG A 3 5.146 3.386 -0.554 1.00 50.11 H new ATOM 0 HA ARG A 3 3.344 1.153 -0.847 1.00 34.25 H new ATOM 0 HB2 ARG A 3 5.356 2.166 1.102 1.00 3.10 H new ATOM 0 HB3 ARG A 3 4.040 1.241 1.797 1.00 3.10 H new ATOM 0 HG2 ARG A 3 4.579 -0.702 0.516 1.00 53.31 H new ATOM 0 HG3 ARG A 3 5.622 0.199 -0.567 1.00 53.31 H new ATOM 0 HD2 ARG A 3 7.174 -0.835 0.837 1.00 21.22 H new ATOM 0 HD3 ARG A 3 7.018 0.745 1.577 1.00 21.22 H new ATOM 0 HE ARG A 3 5.088 -0.792 2.869 1.00 21.23 H new ATOM 0 HH11 ARG A 3 8.565 -1.018 2.303 1.00 64.31 H new ATOM 0 HH12 ARG A 3 8.870 -1.892 3.808 1.00 64.31 H new ATOM 0 HH21 ARG A 3 5.488 -1.916 4.800 1.00 34.50 H new ATOM 0 HH22 ARG A 3 7.136 -2.399 5.215 1.00 34.50 H new ATOM 51 N GLY A 4 2.612 3.341 1.522 1.00 3.20 N ATOM 52 CA GLY A 4 1.498 3.945 2.229 1.00 21.11 C ATOM 53 C GLY A 4 1.550 5.460 2.208 1.00 63.31 C ATOM 54 O GLY A 4 1.825 6.092 3.228 1.00 45.15 O ATOM 0 H GLY A 4 3.533 3.579 1.890 1.00 3.20 H new ATOM 0 HA2 GLY A 4 0.563 3.611 1.780 1.00 21.11 H new ATOM 0 HA3 GLY A 4 1.497 3.599 3.263 1.00 21.11 H new ATOM 58 N TRP A 5 1.287 6.043 1.044 1.00 63.40 N ATOM 59 CA TRP A 5 1.307 7.493 0.894 1.00 4.31 C ATOM 60 C TRP A 5 0.043 8.118 1.473 1.00 73.11 C ATOM 61 O TRP A 5 -0.716 8.779 0.764 1.00 74.35 O ATOM 62 CB TRP A 5 1.449 7.872 -0.581 1.00 2.20 C ATOM 63 CG TRP A 5 2.871 7.887 -1.056 1.00 54.33 C ATOM 64 CD1 TRP A 5 3.910 7.155 -0.557 1.00 13.33 C ATOM 65 CD2 TRP A 5 3.409 8.675 -2.124 1.00 73.43 C ATOM 66 NE1 TRP A 5 5.061 7.440 -1.250 1.00 4.21 N ATOM 67 CE2 TRP A 5 4.781 8.368 -2.217 1.00 55.52 C ATOM 68 CE3 TRP A 5 2.865 9.606 -3.012 1.00 40.54 C ATOM 69 CZ2 TRP A 5 5.613 8.963 -3.162 1.00 22.24 C ATOM 70 CZ3 TRP A 5 3.693 10.196 -3.949 1.00 31.31 C ATOM 71 CH2 TRP A 5 5.054 9.872 -4.018 1.00 64.23 C ATOM 0 H TRP A 5 1.057 5.534 0.191 1.00 63.40 H new ATOM 0 HA TRP A 5 2.165 7.878 1.445 1.00 4.31 H new ATOM 0 HB2 TRP A 5 0.879 7.168 -1.186 1.00 2.20 H new ATOM 0 HB3 TRP A 5 1.010 8.857 -0.740 1.00 2.20 H new ATOM 0 HD1 TRP A 5 3.837 6.455 0.262 1.00 13.33 H new ATOM 0 HE1 TRP A 5 5.977 7.027 -1.073 1.00 4.21 H new ATOM 0 HE3 TRP A 5 1.816 9.860 -2.967 1.00 40.54 H new ATOM 0 HZ2 TRP A 5 6.663 8.715 -3.217 1.00 22.24 H new ATOM 0 HZ3 TRP A 5 3.284 10.919 -4.639 1.00 31.31 H new ATOM 0 HH2 TRP A 5 5.675 10.349 -4.762 1.00 64.23 H new ATOM 82 N LYS A 6 -0.179 7.905 2.766 1.00 41.14 N ATOM 83 CA LYS A 6 -1.351 8.449 3.441 1.00 74.51 C ATOM 84 C LYS A 6 -1.519 9.932 3.130 1.00 13.41 C ATOM 85 O LYS A 6 -2.619 10.390 2.818 1.00 3.32 O ATOM 86 CB LYS A 6 -1.235 8.243 4.953 1.00 53.20 C ATOM 87 CG LYS A 6 0.091 8.706 5.530 1.00 43.44 C ATOM 88 CD LYS A 6 -0.044 10.047 6.232 1.00 44.22 C ATOM 89 CE LYS A 6 0.577 10.014 7.620 1.00 42.31 C ATOM 90 NZ LYS A 6 1.960 10.568 7.623 1.00 55.34 N ATOM 0 H LYS A 6 0.438 7.359 3.367 1.00 41.14 H new ATOM 0 HA LYS A 6 -2.230 7.918 3.075 1.00 74.51 H new ATOM 0 HB2 LYS A 6 -2.044 8.780 5.448 1.00 53.20 H new ATOM 0 HB3 LYS A 6 -1.370 7.185 5.179 1.00 53.20 H new ATOM 0 HG2 LYS A 6 0.462 7.961 6.234 1.00 43.44 H new ATOM 0 HG3 LYS A 6 0.829 8.785 4.731 1.00 43.44 H new ATOM 0 HD2 LYS A 6 0.437 10.822 5.635 1.00 44.22 H new ATOM 0 HD3 LYS A 6 -1.098 10.314 6.310 1.00 44.22 H new ATOM 0 HE2 LYS A 6 -0.044 10.585 8.309 1.00 42.31 H new ATOM 0 HE3 LYS A 6 0.596 8.987 7.985 1.00 42.31 H new ATOM 0 HZ1 LYS A 6 2.646 9.789 7.680 1.00 55.34 H new ATOM 0 HZ2 LYS A 6 2.120 11.106 6.748 1.00 55.34 H new ATOM 0 HZ3 LYS A 6 2.081 11.196 8.443 1.00 55.34 H new ATOM 104 N ARG A 7 -0.423 10.678 3.216 1.00 4.10 N ATOM 105 CA ARG A 7 -0.449 12.110 2.944 1.00 52.14 C ATOM 106 C ARG A 7 0.491 12.462 1.794 1.00 14.42 C ATOM 107 O ARG A 7 0.086 12.484 0.631 1.00 2.55 O ATOM 108 CB ARG A 7 -0.057 12.896 4.196 1.00 55.50 C ATOM 109 CG ARG A 7 -1.127 12.894 5.276 1.00 22.42 C ATOM 110 CD ARG A 7 -0.534 13.179 6.647 1.00 13.32 C ATOM 111 NE ARG A 7 -0.872 14.519 7.121 1.00 44.02 N ATOM 112 CZ ARG A 7 -0.307 15.088 8.180 1.00 64.01 C ATOM 113 NH1 ARG A 7 0.619 14.437 8.871 1.00 13.35 N ATOM 114 NH2 ARG A 7 -0.667 16.311 8.549 1.00 64.32 N ATOM 0 H ARG A 7 0.495 10.314 3.472 1.00 4.10 H new ATOM 0 HA ARG A 7 -1.465 12.381 2.657 1.00 52.14 H new ATOM 0 HB2 ARG A 7 0.862 12.476 4.606 1.00 55.50 H new ATOM 0 HB3 ARG A 7 0.161 13.926 3.915 1.00 55.50 H new ATOM 0 HG2 ARG A 7 -1.883 13.644 5.042 1.00 22.42 H new ATOM 0 HG3 ARG A 7 -1.630 11.927 5.290 1.00 22.42 H new ATOM 0 HD2 ARG A 7 -0.898 12.439 7.360 1.00 13.32 H new ATOM 0 HD3 ARG A 7 0.550 13.073 6.603 1.00 13.32 H new ATOM 0 HE ARG A 7 -1.581 15.046 6.611 1.00 44.02 H new ATOM 0 HH11 ARG A 7 0.899 13.497 8.590 1.00 13.35 H new ATOM 0 HH12 ARG A 7 1.051 14.876 9.684 1.00 13.35 H new ATOM 0 HH21 ARG A 7 -1.378 16.815 8.019 1.00 64.32 H new ATOM 0 HH22 ARG A 7 -0.232 16.747 9.362 1.00 64.32 H new ATOM 128 N LYS A 8 1.747 12.738 2.127 1.00 30.03 N ATOM 129 CA LYS A 8 2.746 13.089 1.124 1.00 34.34 C ATOM 130 C LYS A 8 3.936 12.137 1.186 1.00 72.44 C ATOM 131 O LYS A 8 4.039 11.205 0.386 1.00 3.33 O ATOM 132 CB LYS A 8 3.220 14.529 1.329 1.00 1.14 C ATOM 133 CG LYS A 8 3.089 15.015 2.763 1.00 74.35 C ATOM 134 CD LYS A 8 1.747 15.686 3.003 1.00 72.10 C ATOM 135 CE LYS A 8 1.765 17.142 2.563 1.00 20.22 C ATOM 136 NZ LYS A 8 1.518 18.068 3.702 1.00 14.44 N ATOM 0 H LYS A 8 2.098 12.725 3.085 1.00 30.03 H new ATOM 0 HA LYS A 8 2.284 13.002 0.141 1.00 34.34 H new ATOM 0 HB2 LYS A 8 4.263 14.606 1.022 1.00 1.14 H new ATOM 0 HB3 LYS A 8 2.646 15.188 0.677 1.00 1.14 H new ATOM 0 HG2 LYS A 8 3.203 14.173 3.446 1.00 74.35 H new ATOM 0 HG3 LYS A 8 3.893 15.717 2.985 1.00 74.35 H new ATOM 0 HD2 LYS A 8 0.969 15.150 2.459 1.00 72.10 H new ATOM 0 HD3 LYS A 8 1.494 15.628 4.062 1.00 72.10 H new ATOM 0 HE2 LYS A 8 2.729 17.373 2.110 1.00 20.22 H new ATOM 0 HE3 LYS A 8 1.007 17.299 1.796 1.00 20.22 H new ATOM 0 HZ1 LYS A 8 1.538 19.050 3.361 1.00 14.44 H new ATOM 0 HZ2 LYS A 8 0.587 17.865 4.119 1.00 14.44 H new ATOM 0 HZ3 LYS A 8 2.256 17.936 4.423 1.00 14.44 H new ATOM 150 N CYS A 9 4.830 12.375 2.138 1.00 11.34 N ATOM 151 CA CYS A 9 6.013 11.538 2.304 1.00 51.10 C ATOM 152 C CYS A 9 6.046 10.912 3.694 1.00 14.14 C ATOM 153 O CYS A 9 6.911 11.212 4.517 1.00 42.10 O ATOM 154 CB CYS A 9 7.281 12.360 2.071 1.00 25.14 C ATOM 155 SG CYS A 9 7.330 13.918 2.988 1.00 23.41 S ATOM 0 H CYS A 9 4.759 13.141 2.808 1.00 11.34 H new ATOM 0 HA CYS A 9 5.967 10.737 1.566 1.00 51.10 H new ATOM 0 HB2 CYS A 9 8.147 11.759 2.350 1.00 25.14 H new ATOM 0 HB3 CYS A 9 7.371 12.575 1.006 1.00 25.14 H new ATOM 0 HG CYS A 9 8.441 14.540 2.727 1.00 23.41 H new ATOM 161 N PRO A 10 5.080 10.022 3.966 1.00 74.13 N ATOM 162 CA PRO A 10 4.975 9.336 5.257 1.00 63.20 C ATOM 163 C PRO A 10 6.099 8.328 5.470 1.00 25.13 C ATOM 164 O PRO A 10 7.062 8.285 4.703 1.00 22.51 O ATOM 165 CB PRO A 10 3.625 8.620 5.170 1.00 11.34 C ATOM 166 CG PRO A 10 3.390 8.429 3.712 1.00 43.03 C ATOM 167 CD PRO A 10 4.015 9.616 3.033 1.00 40.34 C ATOM 0 HA PRO A 10 5.052 10.030 6.094 1.00 63.20 H new ATOM 0 HB2 PRO A 10 3.649 7.665 5.695 1.00 11.34 H new ATOM 0 HB3 PRO A 10 2.832 9.214 5.624 1.00 11.34 H new ATOM 0 HG2 PRO A 10 3.839 7.499 3.363 1.00 43.03 H new ATOM 0 HG3 PRO A 10 2.324 8.371 3.493 1.00 43.03 H new ATOM 0 HD2 PRO A 10 4.417 9.353 2.054 1.00 40.34 H new ATOM 0 HD3 PRO A 10 3.292 10.416 2.876 1.00 40.34 H new ATOM 175 N LEU A 11 5.971 7.519 6.516 1.00 65.41 N ATOM 176 CA LEU A 11 6.977 6.510 6.830 1.00 61.50 C ATOM 177 C LEU A 11 6.912 5.350 5.841 1.00 20.34 C ATOM 178 O LEU A 11 7.886 4.619 5.660 1.00 4.33 O ATOM 179 CB LEU A 11 6.780 5.991 8.256 1.00 50.14 C ATOM 180 CG LEU A 11 7.101 6.978 9.379 1.00 61.41 C ATOM 181 CD1 LEU A 11 6.441 6.541 10.678 1.00 64.23 C ATOM 182 CD2 LEU A 11 8.606 7.108 9.560 1.00 23.55 C ATOM 0 H LEU A 11 5.181 7.542 7.161 1.00 65.41 H new ATOM 0 HA LEU A 11 7.959 6.976 6.752 1.00 61.50 H new ATOM 0 HB2 LEU A 11 5.744 5.672 8.365 1.00 50.14 H new ATOM 0 HB3 LEU A 11 7.402 5.106 8.388 1.00 50.14 H new ATOM 0 HG LEU A 11 6.703 7.955 9.104 1.00 61.41 H new ATOM 0 HD11 LEU A 11 6.680 7.255 11.466 1.00 64.23 H new ATOM 0 HD12 LEU A 11 5.360 6.500 10.541 1.00 64.23 H new ATOM 0 HD13 LEU A 11 6.809 5.554 10.959 1.00 64.23 H new ATOM 0 HD21 LEU A 11 8.816 7.814 10.363 1.00 23.55 H new ATOM 0 HD22 LEU A 11 9.027 6.135 9.813 1.00 23.55 H new ATOM 0 HD23 LEU A 11 9.054 7.468 8.634 1.00 23.55 H new ATOM 194 N PHE A 12 5.758 5.188 5.203 1.00 61.44 N ATOM 195 CA PHE A 12 5.566 4.117 4.231 1.00 40.41 C ATOM 196 C PHE A 12 5.889 4.600 2.820 1.00 63.43 C ATOM 197 O PHE A 12 5.158 4.316 1.872 1.00 31.31 O ATOM 198 CB PHE A 12 4.127 3.600 4.288 1.00 22.11 C ATOM 199 CG PHE A 12 3.716 3.122 5.651 1.00 30.32 C ATOM 200 CD1 PHE A 12 2.988 3.942 6.497 1.00 12.44 C ATOM 201 CD2 PHE A 12 4.058 1.852 6.087 1.00 61.43 C ATOM 202 CE1 PHE A 12 2.607 3.505 7.752 1.00 4.33 C ATOM 203 CE2 PHE A 12 3.680 1.409 7.340 1.00 21.12 C ATOM 204 CZ PHE A 12 2.955 2.237 8.175 1.00 40.25 C ATOM 0 H PHE A 12 4.942 5.784 5.341 1.00 61.44 H new ATOM 0 HA PHE A 12 6.247 3.304 4.483 1.00 40.41 H new ATOM 0 HB2 PHE A 12 3.451 4.394 3.971 1.00 22.11 H new ATOM 0 HB3 PHE A 12 4.014 2.783 3.576 1.00 22.11 H new ATOM 0 HD1 PHE A 12 2.715 4.935 6.172 1.00 12.44 H new ATOM 0 HD2 PHE A 12 4.627 1.201 5.440 1.00 61.43 H new ATOM 0 HE1 PHE A 12 2.038 4.154 8.401 1.00 4.33 H new ATOM 0 HE2 PHE A 12 3.951 0.416 7.666 1.00 21.12 H new ATOM 0 HZ PHE A 12 2.661 1.894 9.156 1.00 40.25 H new ATOM 214 N GLY A 13 6.991 5.332 2.689 1.00 64.13 N ATOM 215 CA GLY A 13 7.393 5.843 1.391 1.00 35.11 C ATOM 216 C GLY A 13 8.673 5.206 0.888 1.00 52.32 C ATOM 217 O GLY A 13 8.945 5.206 -0.313 1.00 1.11 O ATOM 0 H GLY A 13 7.613 5.580 3.458 1.00 64.13 H new ATOM 0 HA2 GLY A 13 6.595 5.665 0.671 1.00 35.11 H new ATOM 0 HA3 GLY A 13 7.529 6.923 1.455 1.00 35.11 H new ATOM 221 N LYS A 14 9.463 4.663 1.808 1.00 50.33 N ATOM 222 CA LYS A 14 10.722 4.020 1.452 1.00 5.52 C ATOM 223 C LYS A 14 10.488 2.592 0.972 1.00 33.22 C ATOM 224 O LYS A 14 11.054 1.644 1.514 1.00 34.45 O ATOM 225 CB LYS A 14 11.673 4.017 2.651 1.00 4.22 C ATOM 226 CG LYS A 14 13.140 4.091 2.264 1.00 3.14 C ATOM 227 CD LYS A 14 13.603 5.530 2.105 1.00 61.41 C ATOM 228 CE LYS A 14 13.938 6.160 3.448 1.00 22.51 C ATOM 229 NZ LYS A 14 12.939 7.192 3.841 1.00 23.44 N ATOM 0 H LYS A 14 9.253 4.655 2.806 1.00 50.33 H new ATOM 0 HA LYS A 14 11.174 4.588 0.638 1.00 5.52 H new ATOM 0 HB2 LYS A 14 11.433 4.862 3.296 1.00 4.22 H new ATOM 0 HB3 LYS A 14 11.505 3.112 3.235 1.00 4.22 H new ATOM 0 HG2 LYS A 14 13.743 3.596 3.025 1.00 3.14 H new ATOM 0 HG3 LYS A 14 13.299 3.552 1.330 1.00 3.14 H new ATOM 0 HD2 LYS A 14 14.480 5.562 1.458 1.00 61.41 H new ATOM 0 HD3 LYS A 14 12.823 6.112 1.613 1.00 61.41 H new ATOM 0 HE2 LYS A 14 13.979 5.384 4.213 1.00 22.51 H new ATOM 0 HE3 LYS A 14 14.928 6.613 3.400 1.00 22.51 H new ATOM 0 HZ1 LYS A 14 12.871 7.232 4.878 1.00 23.44 H new ATOM 0 HZ2 LYS A 14 13.237 8.120 3.478 1.00 23.44 H new ATOM 0 HZ3 LYS A 14 12.011 6.946 3.442 1.00 23.44 H new ATOM 243 N GLY A 15 9.650 2.446 -0.050 1.00 32.41 N ATOM 244 CA GLY A 15 9.357 1.129 -0.586 1.00 55.42 C ATOM 245 C GLY A 15 10.588 0.443 -1.144 1.00 33.14 C ATOM 246 O GLY A 15 11.223 -0.359 -0.460 1.00 74.33 O ATOM 0 H GLY A 15 9.169 3.215 -0.516 1.00 32.41 H new ATOM 0 HA2 GLY A 15 8.924 0.509 0.199 1.00 55.42 H new ATOM 0 HA3 GLY A 15 8.607 1.219 -1.372 1.00 55.42 H new ATOM 250 N GLY A 16 10.926 0.757 -2.391 1.00 14.54 N ATOM 251 CA GLY A 16 12.087 0.155 -3.019 1.00 74.20 C ATOM 252 C GLY A 16 13.306 1.054 -2.968 1.00 13.20 C ATOM 253 O GLY A 16 14.398 0.610 -2.615 1.00 43.34 O ATOM 0 H GLY A 16 10.416 1.418 -2.977 1.00 14.54 H new ATOM 0 HA2 GLY A 16 12.315 -0.789 -2.524 1.00 74.20 H new ATOM 0 HA3 GLY A 16 11.854 -0.078 -4.058 1.00 74.20 H new TER 257 GLY A 16