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+ -162:sc= -0.123 (180deg=-0.792) 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 12:sc= 0.813 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.674 -1.289 -3.648 1.00 71.23 N ATOM 2 CA VAL A 1 3.647 -0.360 -2.525 1.00 24.32 C ATOM 3 C VAL A 1 4.672 0.754 -2.709 1.00 32.34 C ATOM 4 O VAL A 1 4.494 1.863 -2.207 1.00 10.20 O ATOM 5 CB VAL A 1 3.924 -1.082 -1.193 1.00 21.52 C ATOM 6 CG1 VAL A 1 3.871 -0.101 -0.032 1.00 33.00 C ATOM 7 CG2 VAL A 1 2.933 -2.218 -0.987 1.00 63.43 C ATOM 0 H1 VAL A 1 2.794 -1.843 -3.661 1.00 71.23 H new ATOM 0 H2 VAL A 1 3.761 -0.756 -4.537 1.00 71.23 H new ATOM 0 H3 VAL A 1 4.486 -1.931 -3.548 1.00 71.23 H new ATOM 0 HA VAL A 1 2.647 0.072 -2.495 1.00 24.32 H new ATOM 0 HB VAL A 1 4.927 -1.507 -1.232 1.00 21.52 H new ATOM 0 HG11 VAL A 1 4.069 -0.630 0.900 1.00 33.00 H new ATOM 0 HG12 VAL A 1 4.623 0.675 -0.176 1.00 33.00 H new ATOM 0 HG13 VAL A 1 2.883 0.356 0.013 1.00 33.00 H new ATOM 0 HG21 VAL A 1 3.143 -2.717 -0.041 1.00 63.43 H new ATOM 0 HG22 VAL A 1 1.919 -1.818 -0.969 1.00 63.43 H new ATOM 0 HG23 VAL A 1 3.025 -2.934 -1.804 1.00 63.43 H new ATOM 17 N ALA A 2 5.745 0.450 -3.432 1.00 13.12 N ATOM 18 CA ALA A 2 6.797 1.427 -3.684 1.00 70.55 C ATOM 19 C ALA A 2 6.912 1.737 -5.173 1.00 13.31 C ATOM 20 O ALA A 2 8.003 2.000 -5.680 1.00 15.15 O ATOM 21 CB ALA A 2 8.127 0.921 -3.145 1.00 33.11 C ATOM 0 H ALA A 2 5.908 -0.464 -3.853 1.00 13.12 H new ATOM 0 HA ALA A 2 6.534 2.349 -3.166 1.00 70.55 H new ATOM 0 HB1 ALA A 2 8.904 1.660 -3.340 1.00 33.11 H new ATOM 0 HB2 ALA A 2 8.045 0.756 -2.071 1.00 33.11 H new ATOM 0 HB3 ALA A 2 8.386 -0.016 -3.638 1.00 33.11 H new ATOM 27 N ARG A 3 5.780 1.705 -5.868 1.00 73.24 N ATOM 28 CA ARG A 3 5.754 1.981 -7.300 1.00 1.23 C ATOM 29 C ARG A 3 6.143 3.430 -7.581 1.00 34.23 C ATOM 30 O ARG A 3 6.737 3.735 -8.614 1.00 30.33 O ATOM 31 CB ARG A 3 4.364 1.695 -7.871 1.00 64.43 C ATOM 32 CG ARG A 3 3.246 2.428 -7.149 1.00 72.14 C ATOM 33 CD ARG A 3 2.078 1.502 -6.846 1.00 1.33 C ATOM 34 NE ARG A 3 0.976 2.206 -6.195 1.00 5.42 N ATOM 35 CZ ARG A 3 0.977 2.544 -4.910 1.00 50.01 C ATOM 36 NH1 ARG A 3 2.016 2.244 -4.143 1.00 32.12 N ATOM 37 NH2 ARG A 3 -0.063 3.184 -4.391 1.00 20.24 N ATOM 0 H ARG A 3 4.869 1.491 -5.463 1.00 73.24 H new ATOM 0 HA ARG A 3 6.480 1.327 -7.784 1.00 1.23 H new ATOM 0 HB2 ARG A 3 4.349 1.974 -8.925 1.00 64.43 H new ATOM 0 HB3 ARG A 3 4.174 0.623 -7.823 1.00 64.43 H new ATOM 0 HG2 ARG A 3 3.627 2.851 -6.219 1.00 72.14 H new ATOM 0 HG3 ARG A 3 2.902 3.262 -7.761 1.00 72.14 H new ATOM 0 HD2 ARG A 3 1.723 1.051 -7.773 1.00 1.33 H new ATOM 0 HD3 ARG A 3 2.417 0.688 -6.205 1.00 1.33 H new ATOM 0 HE ARG A 3 0.161 2.451 -6.758 1.00 5.42 H new ATOM 0 HH11 ARG A 3 2.817 1.753 -4.539 1.00 32.12 H new ATOM 0 HH12 ARG A 3 2.014 2.505 -3.157 1.00 32.12 H new ATOM 0 HH21 ARG A 3 -0.864 3.417 -4.979 1.00 20.24 H new ATOM 0 HH22 ARG A 3 -0.062 3.443 -3.404 1.00 20.24 H new ATOM 51 N GLY A 4 5.801 4.319 -6.653 1.00 45.41 N ATOM 52 CA GLY A 4 6.122 5.725 -6.820 1.00 32.01 C ATOM 53 C GLY A 4 7.309 6.153 -5.980 1.00 62.43 C ATOM 54 O GLY A 4 7.456 7.331 -5.655 1.00 74.22 O ATOM 0 H GLY A 4 5.308 4.091 -5.790 1.00 45.41 H new ATOM 0 HA2 GLY A 4 6.334 5.924 -7.871 1.00 32.01 H new ATOM 0 HA3 GLY A 4 5.254 6.327 -6.550 1.00 32.01 H new ATOM 58 N TRP A 5 8.158 5.194 -5.627 1.00 73.12 N ATOM 59 CA TRP A 5 9.338 5.478 -4.818 1.00 73.33 C ATOM 60 C TRP A 5 10.576 5.627 -5.695 1.00 71.43 C ATOM 61 O TRP A 5 11.531 6.311 -5.328 1.00 11.42 O ATOM 62 CB TRP A 5 9.556 4.366 -3.791 1.00 1.15 C ATOM 63 CG TRP A 5 9.102 4.735 -2.411 1.00 5.44 C ATOM 64 CD1 TRP A 5 9.884 4.868 -1.299 1.00 24.42 C ATOM 65 CD2 TRP A 5 7.761 5.018 -1.996 1.00 64.14 C ATOM 66 NE1 TRP A 5 9.110 5.215 -0.218 1.00 41.22 N ATOM 67 CE2 TRP A 5 7.804 5.315 -0.620 1.00 23.40 C ATOM 68 CE3 TRP A 5 6.529 5.051 -2.654 1.00 40.23 C ATOM 69 CZ2 TRP A 5 6.662 5.638 0.107 1.00 1.33 C ATOM 70 CZ3 TRP A 5 5.396 5.372 -1.931 1.00 2.40 C ATOM 71 CH2 TRP A 5 5.469 5.663 -0.562 1.00 51.32 C ATOM 0 H TRP A 5 8.051 4.214 -5.888 1.00 73.12 H new ATOM 0 HA TRP A 5 9.172 6.419 -4.294 1.00 73.33 H new ATOM 0 HB2 TRP A 5 9.022 3.472 -4.115 1.00 1.15 H new ATOM 0 HB3 TRP A 5 10.615 4.111 -3.761 1.00 1.15 H new ATOM 0 HD1 TRP A 5 10.954 4.722 -1.273 1.00 24.42 H new ATOM 0 HE1 TRP A 5 9.452 5.373 0.730 1.00 41.22 H new ATOM 0 HE3 TRP A 5 6.463 4.830 -3.709 1.00 40.23 H new ATOM 0 HZ2 TRP A 5 6.716 5.861 1.162 1.00 1.33 H new ATOM 0 HZ3 TRP A 5 4.438 5.399 -2.429 1.00 2.40 H new ATOM 0 HH2 TRP A 5 4.566 5.912 -0.025 1.00 51.32 H new ATOM 82 N LYS A 6 10.554 4.982 -6.857 1.00 21.32 N ATOM 83 CA LYS A 6 11.674 5.043 -7.788 1.00 5.31 C ATOM 84 C LYS A 6 11.604 6.306 -8.641 1.00 72.44 C ATOM 85 O LYS A 6 12.611 6.751 -9.192 1.00 10.25 O ATOM 86 CB LYS A 6 11.685 3.806 -8.688 1.00 74.13 C ATOM 87 CG LYS A 6 10.384 3.592 -9.442 1.00 74.42 C ATOM 88 CD LYS A 6 10.550 3.859 -10.929 1.00 31.03 C ATOM 89 CE LYS A 6 10.881 2.585 -11.691 1.00 34.24 C ATOM 90 NZ LYS A 6 10.890 2.806 -13.163 1.00 65.22 N ATOM 0 H LYS A 6 9.772 4.411 -7.176 1.00 21.32 H new ATOM 0 HA LYS A 6 12.596 5.069 -7.207 1.00 5.31 H new ATOM 0 HB2 LYS A 6 12.501 3.896 -9.405 1.00 74.13 H new ATOM 0 HB3 LYS A 6 11.892 2.926 -8.079 1.00 74.13 H new ATOM 0 HG2 LYS A 6 10.039 2.569 -9.291 1.00 74.42 H new ATOM 0 HG3 LYS A 6 9.615 4.250 -9.037 1.00 74.42 H new ATOM 0 HD2 LYS A 6 9.633 4.294 -11.326 1.00 31.03 H new ATOM 0 HD3 LYS A 6 11.342 4.592 -11.082 1.00 31.03 H new ATOM 0 HE2 LYS A 6 11.856 2.215 -11.373 1.00 34.24 H new ATOM 0 HE3 LYS A 6 10.151 1.814 -11.444 1.00 34.24 H new ATOM 0 HZ1 LYS A 6 11.120 1.914 -13.647 1.00 65.22 H new ATOM 0 HZ2 LYS A 6 9.953 3.135 -13.470 1.00 65.22 H new ATOM 0 HZ3 LYS A 6 11.604 3.523 -13.402 1.00 65.22 H new ATOM 104 N ARG A 7 10.409 6.878 -8.746 1.00 32.50 N ATOM 105 CA ARG A 7 10.208 8.089 -9.532 1.00 73.32 C ATOM 106 C ARG A 7 10.643 9.324 -8.749 1.00 63.22 C ATOM 107 O ARG A 7 10.954 10.364 -9.331 1.00 31.43 O ATOM 108 CB ARG A 7 8.739 8.221 -9.938 1.00 34.21 C ATOM 109 CG ARG A 7 8.281 7.158 -10.924 1.00 0.23 C ATOM 110 CD ARG A 7 6.838 6.749 -10.672 1.00 42.21 C ATOM 111 NE ARG A 7 5.908 7.456 -11.549 1.00 1.14 N ATOM 112 CZ ARG A 7 4.607 7.566 -11.304 1.00 1.22 C ATOM 113 NH1 ARG A 7 4.085 7.019 -10.215 1.00 25.13 N ATOM 114 NH2 ARG A 7 3.825 8.225 -12.149 1.00 42.52 N ATOM 0 H ARG A 7 9.565 6.522 -8.297 1.00 32.50 H new ATOM 0 HA ARG A 7 10.821 8.015 -10.430 1.00 73.32 H new ATOM 0 HB2 ARG A 7 8.118 8.167 -9.044 1.00 34.21 H new ATOM 0 HB3 ARG A 7 8.580 9.205 -10.378 1.00 34.21 H new ATOM 0 HG2 ARG A 7 8.381 7.537 -11.941 1.00 0.23 H new ATOM 0 HG3 ARG A 7 8.927 6.284 -10.845 1.00 0.23 H new ATOM 0 HD2 ARG A 7 6.734 5.675 -10.824 1.00 42.21 H new ATOM 0 HD3 ARG A 7 6.580 6.951 -9.632 1.00 42.21 H new ATOM 0 HE ARG A 7 6.278 7.889 -12.395 1.00 1.14 H new ATOM 0 HH11 ARG A 7 4.683 6.512 -9.562 1.00 25.13 H new ATOM 0 HH12 ARG A 7 3.086 7.105 -10.030 1.00 25.13 H new ATOM 0 HH21 ARG A 7 4.223 8.648 -12.988 1.00 42.52 H new ATOM 0 HH22 ARG A 7 2.826 8.309 -11.960 1.00 42.52 H new ATOM 128 N LYS A 8 10.663 9.202 -7.426 1.00 42.52 N ATOM 129 CA LYS A 8 11.061 10.307 -6.562 1.00 0.40 C ATOM 130 C LYS A 8 12.395 10.014 -5.884 1.00 5.43 C ATOM 131 O LYS A 8 13.347 10.787 -6.005 1.00 12.34 O ATOM 132 CB LYS A 8 9.986 10.568 -5.505 1.00 33.34 C ATOM 133 CG LYS A 8 8.678 11.083 -6.081 1.00 22.12 C ATOM 134 CD LYS A 8 7.483 10.585 -5.285 1.00 5.44 C ATOM 135 CE LYS A 8 7.236 11.445 -4.055 1.00 4.35 C ATOM 136 NZ LYS A 8 6.575 10.676 -2.964 1.00 41.41 N ATOM 0 H LYS A 8 10.408 8.349 -6.929 1.00 42.52 H new ATOM 0 HA LYS A 8 11.176 11.196 -7.182 1.00 0.40 H new ATOM 0 HB2 LYS A 8 9.794 9.645 -4.959 1.00 33.34 H new ATOM 0 HB3 LYS A 8 10.366 11.292 -4.784 1.00 33.34 H new ATOM 0 HG2 LYS A 8 8.685 12.173 -6.084 1.00 22.12 H new ATOM 0 HG3 LYS A 8 8.585 10.762 -7.118 1.00 22.12 H new ATOM 0 HD2 LYS A 8 6.595 10.589 -5.918 1.00 5.44 H new ATOM 0 HD3 LYS A 8 7.652 9.552 -4.980 1.00 5.44 H new ATOM 0 HE2 LYS A 8 8.184 11.844 -3.695 1.00 4.35 H new ATOM 0 HE3 LYS A 8 6.614 12.298 -4.327 1.00 4.35 H new ATOM 0 HZ1 LYS A 8 6.424 11.297 -2.144 1.00 41.41 H new ATOM 0 HZ2 LYS A 8 5.659 10.316 -3.299 1.00 41.41 H new ATOM 0 HZ3 LYS A 8 7.180 9.877 -2.686 1.00 41.41 H new ATOM 150 N CYS A 9 12.459 8.895 -5.172 1.00 71.53 N ATOM 151 CA CYS A 9 13.678 8.499 -4.475 1.00 52.43 C ATOM 152 C CYS A 9 14.179 7.150 -4.979 1.00 34.43 C ATOM 153 O CYS A 9 14.050 6.124 -4.310 1.00 61.54 O ATOM 154 CB CYS A 9 13.430 8.435 -2.968 1.00 11.05 C ATOM 155 SG CYS A 9 11.948 7.510 -2.502 1.00 20.51 S ATOM 0 H CYS A 9 11.681 8.245 -5.062 1.00 71.53 H new ATOM 0 HA CYS A 9 14.443 9.248 -4.678 1.00 52.43 H new ATOM 0 HB2 CYS A 9 14.296 7.979 -2.487 1.00 11.05 H new ATOM 0 HB3 CYS A 9 13.348 9.451 -2.581 1.00 11.05 H new ATOM 0 HG CYS A 9 11.499 6.860 -3.535 1.00 20.51 H new ATOM 161 N PRO A 10 14.762 7.148 -6.186 1.00 63.43 N ATOM 162 CA PRO A 10 15.293 5.930 -6.807 1.00 2.40 C ATOM 163 C PRO A 10 16.539 5.413 -6.096 1.00 32.23 C ATOM 164 O PRO A 10 16.929 4.257 -6.266 1.00 74.14 O ATOM 165 CB PRO A 10 15.637 6.379 -8.230 1.00 22.44 C ATOM 166 CG PRO A 10 15.876 7.845 -8.118 1.00 33.15 C ATOM 167 CD PRO A 10 14.949 8.334 -7.039 1.00 25.24 C ATOM 0 HA PRO A 10 14.580 5.107 -6.765 1.00 2.40 H new ATOM 0 HB2 PRO A 10 16.520 5.862 -8.606 1.00 22.44 H new ATOM 0 HB3 PRO A 10 14.822 6.162 -8.921 1.00 22.44 H new ATOM 0 HG2 PRO A 10 16.915 8.053 -7.863 1.00 33.15 H new ATOM 0 HG3 PRO A 10 15.673 8.347 -9.064 1.00 33.15 H new ATOM 0 HD2 PRO A 10 15.383 9.165 -6.483 1.00 25.24 H new ATOM 0 HD3 PRO A 10 14.003 8.686 -7.451 1.00 25.24 H new ATOM 175 N LEU A 11 17.160 6.275 -5.298 1.00 34.53 N ATOM 176 CA LEU A 11 18.362 5.904 -4.559 1.00 71.03 C ATOM 177 C LEU A 11 18.115 4.667 -3.701 1.00 54.25 C ATOM 178 O LEU A 11 19.034 3.896 -3.425 1.00 40.34 O ATOM 179 CB LEU A 11 18.821 7.067 -3.678 1.00 24.53 C ATOM 180 CG LEU A 11 19.300 8.318 -4.414 1.00 3.45 C ATOM 181 CD1 LEU A 11 18.732 9.570 -3.763 1.00 42.21 C ATOM 182 CD2 LEU A 11 20.821 8.372 -4.440 1.00 51.33 C ATOM 0 H LEU A 11 16.851 7.235 -5.146 1.00 34.53 H new ATOM 0 HA LEU A 11 19.145 5.671 -5.281 1.00 71.03 H new ATOM 0 HB2 LEU A 11 17.996 7.348 -3.024 1.00 24.53 H new ATOM 0 HB3 LEU A 11 19.630 6.714 -3.038 1.00 24.53 H new ATOM 0 HG LEU A 11 18.940 8.272 -5.442 1.00 3.45 H new ATOM 0 HD11 LEU A 11 19.084 10.451 -4.300 1.00 42.21 H new ATOM 0 HD12 LEU A 11 17.643 9.535 -3.796 1.00 42.21 H new ATOM 0 HD13 LEU A 11 19.062 9.622 -2.725 1.00 42.21 H new ATOM 0 HD21 LEU A 11 21.144 9.269 -4.968 1.00 51.33 H new ATOM 0 HD22 LEU A 11 21.202 8.395 -3.419 1.00 51.33 H new ATOM 0 HD23 LEU A 11 21.208 7.491 -4.952 1.00 51.33 H new ATOM 194 N PHE A 12 16.866 4.483 -3.284 1.00 64.33 N ATOM 195 CA PHE A 12 16.497 3.339 -2.459 1.00 24.41 C ATOM 196 C PHE A 12 15.583 2.387 -3.225 1.00 42.33 C ATOM 197 O PHE A 12 15.602 1.177 -3.004 1.00 1.34 O ATOM 198 CB PHE A 12 15.804 3.809 -1.178 1.00 43.04 C ATOM 199 CG PHE A 12 15.405 2.685 -0.266 1.00 13.25 C ATOM 200 CD1 PHE A 12 14.083 2.520 0.114 1.00 14.44 C ATOM 201 CD2 PHE A 12 16.352 1.794 0.213 1.00 35.11 C ATOM 202 CE1 PHE A 12 13.711 1.487 0.954 1.00 4.11 C ATOM 203 CE2 PHE A 12 15.986 0.759 1.053 1.00 62.55 C ATOM 204 CZ PHE A 12 14.665 0.606 1.424 1.00 32.45 C ATOM 0 H PHE A 12 16.093 5.111 -3.504 1.00 64.33 H new ATOM 0 HA PHE A 12 17.410 2.804 -2.195 1.00 24.41 H new ATOM 0 HB2 PHE A 12 16.470 4.483 -0.640 1.00 43.04 H new ATOM 0 HB3 PHE A 12 14.916 4.383 -1.444 1.00 43.04 H new ATOM 0 HD1 PHE A 12 13.334 3.207 -0.251 1.00 14.44 H new ATOM 0 HD2 PHE A 12 17.387 1.909 -0.073 1.00 35.11 H new ATOM 0 HE1 PHE A 12 12.677 1.369 1.242 1.00 4.11 H new ATOM 0 HE2 PHE A 12 16.733 0.070 1.419 1.00 62.55 H new ATOM 0 HZ PHE A 12 14.378 -0.202 2.081 1.00 32.45 H new ATOM 214 N GLY A 13 14.783 2.945 -4.129 1.00 35.32 N ATOM 215 CA GLY A 13 13.872 2.133 -4.914 1.00 75.32 C ATOM 216 C GLY A 13 14.591 1.068 -5.719 1.00 15.12 C ATOM 217 O GLY A 13 13.994 0.064 -6.107 1.00 71.34 O ATOM 0 H GLY A 13 14.750 3.944 -4.331 1.00 35.32 H new ATOM 0 HA2 GLY A 13 13.150 1.657 -4.250 1.00 75.32 H new ATOM 0 HA3 GLY A 13 13.308 2.776 -5.590 1.00 75.32 H new ATOM 221 N LYS A 14 15.876 1.288 -5.972 1.00 23.42 N ATOM 222 CA LYS A 14 16.679 0.340 -6.736 1.00 51.10 C ATOM 223 C LYS A 14 16.648 -1.042 -6.092 1.00 62.42 C ATOM 224 O LYS A 14 16.757 -2.059 -6.776 1.00 60.04 O ATOM 225 CB LYS A 14 18.124 0.833 -6.842 1.00 52.00 C ATOM 226 CG LYS A 14 18.774 1.106 -5.497 1.00 34.14 C ATOM 227 CD LYS A 14 19.773 0.022 -5.130 1.00 22.21 C ATOM 228 CE LYS A 14 21.200 0.549 -5.150 1.00 53.02 C ATOM 229 NZ LYS A 14 22.199 -0.555 -5.138 1.00 42.21 N ATOM 0 H LYS A 14 16.385 2.115 -5.659 1.00 23.42 H new ATOM 0 HA LYS A 14 16.253 0.265 -7.737 1.00 51.10 H new ATOM 0 HB2 LYS A 14 18.714 0.089 -7.377 1.00 52.00 H new ATOM 0 HB3 LYS A 14 18.145 1.745 -7.438 1.00 52.00 H new ATOM 0 HG2 LYS A 14 19.278 2.072 -5.525 1.00 34.14 H new ATOM 0 HG3 LYS A 14 18.005 1.170 -4.727 1.00 34.14 H new ATOM 0 HD2 LYS A 14 19.542 -0.367 -4.138 1.00 22.21 H new ATOM 0 HD3 LYS A 14 19.681 -0.810 -5.828 1.00 22.21 H new ATOM 0 HE2 LYS A 14 21.348 1.163 -6.038 1.00 53.02 H new ATOM 0 HE3 LYS A 14 21.361 1.194 -4.286 1.00 53.02 H new ATOM 0 HZ1 LYS A 14 23.159 -0.155 -5.152 1.00 42.21 H new ATOM 0 HZ2 LYS A 14 22.075 -1.126 -4.278 1.00 42.21 H new ATOM 0 HZ3 LYS A 14 22.062 -1.156 -5.976 1.00 42.21 H new ATOM 243 N GLY A 15 16.498 -1.072 -4.771 1.00 71.23 N ATOM 244 CA GLY A 15 16.454 -2.335 -4.058 1.00 21.20 C ATOM 245 C GLY A 15 15.047 -2.886 -3.940 1.00 11.01 C ATOM 246 O GLY A 15 14.819 -4.076 -4.152 1.00 74.03 O ATOM 0 H GLY A 15 16.406 -0.244 -4.182 1.00 71.23 H new ATOM 0 HA2 GLY A 15 17.083 -3.061 -4.573 1.00 21.20 H new ATOM 0 HA3 GLY A 15 16.873 -2.200 -3.061 1.00 21.20 H new ATOM 250 N GLY A 16 14.100 -2.018 -3.598 1.00 53.40 N ATOM 251 CA GLY A 16 12.720 -2.443 -3.456 1.00 35.00 C ATOM 252 C GLY A 16 12.117 -2.905 -4.768 1.00 41.41 C ATOM 253 O GLY A 16 12.838 -3.284 -5.690 1.00 65.33 O ATOM 0 H GLY A 16 14.264 -1.028 -3.417 1.00 53.40 H new ATOM 0 HA2 GLY A 16 12.666 -3.254 -2.729 1.00 35.00 H new ATOM 0 HA3 GLY A 16 12.128 -1.618 -3.058 1.00 35.00 H new TER 257 GLY A 16