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+ -178:sc= -1.23 (180deg=-1.28) 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 40:sc= 1.12 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.145 0.362 -2.808 1.00 0.30 N ATOM 2 CA VAL A 1 1.325 1.535 -1.960 1.00 71.23 C ATOM 3 C VAL A 1 2.641 2.240 -2.270 1.00 13.03 C ATOM 4 O VAL A 1 2.768 3.449 -2.081 1.00 12.42 O ATOM 5 CB VAL A 1 1.296 1.158 -0.467 1.00 61.32 C ATOM 6 CG1 VAL A 1 -0.120 0.818 -0.029 1.00 54.03 C ATOM 7 CG2 VAL A 1 2.240 -0.003 -0.193 1.00 5.00 C ATOM 0 H1 VAL A 1 0.227 -0.079 -2.600 1.00 0.30 H new ATOM 0 H2 VAL A 1 1.173 0.649 -3.807 1.00 0.30 H new ATOM 0 H3 VAL A 1 1.907 -0.321 -2.622 1.00 0.30 H new ATOM 0 HA VAL A 1 0.496 2.210 -2.172 1.00 71.23 H new ATOM 0 HB VAL A 1 1.634 2.017 0.113 1.00 61.32 H new ATOM 0 HG11 VAL A 1 -0.120 0.554 1.029 1.00 54.03 H new ATOM 0 HG12 VAL A 1 -0.767 1.681 -0.188 1.00 54.03 H new ATOM 0 HG13 VAL A 1 -0.489 -0.025 -0.613 1.00 54.03 H new ATOM 0 HG21 VAL A 1 2.207 -0.256 0.867 1.00 5.00 H new ATOM 0 HG22 VAL A 1 1.934 -0.867 -0.782 1.00 5.00 H new ATOM 0 HG23 VAL A 1 3.256 0.282 -0.467 1.00 5.00 H new ATOM 17 N ALA A 2 3.617 1.476 -2.747 1.00 24.40 N ATOM 18 CA ALA A 2 4.923 2.027 -3.085 1.00 44.54 C ATOM 19 C ALA A 2 4.995 2.402 -4.562 1.00 23.40 C ATOM 20 O ALA A 2 6.012 2.179 -5.220 1.00 32.43 O ATOM 21 CB ALA A 2 6.022 1.035 -2.736 1.00 64.24 C ATOM 0 H ALA A 2 3.528 0.473 -2.908 1.00 24.40 H new ATOM 0 HA ALA A 2 5.069 2.934 -2.499 1.00 44.54 H new ATOM 0 HB1 ALA A 2 6.992 1.461 -2.994 1.00 64.24 H new ATOM 0 HB2 ALA A 2 5.993 0.820 -1.668 1.00 64.24 H new ATOM 0 HB3 ALA A 2 5.870 0.112 -3.296 1.00 64.24 H new ATOM 27 N ARG A 3 3.910 2.971 -5.077 1.00 24.20 N ATOM 28 CA ARG A 3 3.850 3.374 -6.477 1.00 24.13 C ATOM 29 C ARG A 3 4.953 4.378 -6.801 1.00 60.42 C ATOM 30 O ARG A 3 5.466 4.412 -7.919 1.00 11.12 O ATOM 31 CB ARG A 3 2.483 3.981 -6.797 1.00 2.04 C ATOM 32 CG ARG A 3 1.341 2.981 -6.723 1.00 54.31 C ATOM 33 CD ARG A 3 0.309 3.390 -5.683 1.00 23.52 C ATOM 34 NE ARG A 3 -1.043 2.999 -6.070 1.00 75.15 N ATOM 35 CZ ARG A 3 -1.506 1.757 -5.974 1.00 41.32 C ATOM 36 NH1 ARG A 3 -0.728 0.791 -5.505 1.00 54.31 N ATOM 37 NH2 ARG A 3 -2.749 1.480 -6.347 1.00 42.22 N ATOM 0 H ARG A 3 3.061 3.163 -4.546 1.00 24.20 H new ATOM 0 HA ARG A 3 3.998 2.486 -7.092 1.00 24.13 H new ATOM 0 HB2 ARG A 3 2.286 4.797 -6.102 1.00 2.04 H new ATOM 0 HB3 ARG A 3 2.512 4.414 -7.797 1.00 2.04 H new ATOM 0 HG2 ARG A 3 0.863 2.900 -7.699 1.00 54.31 H new ATOM 0 HG3 ARG A 3 1.735 1.995 -6.478 1.00 54.31 H new ATOM 0 HD2 ARG A 3 0.558 2.933 -4.726 1.00 23.52 H new ATOM 0 HD3 ARG A 3 0.347 4.470 -5.540 1.00 23.52 H new ATOM 0 HE ARG A 3 -1.667 3.719 -6.434 1.00 75.15 H new ATOM 0 HH11 ARG A 3 0.228 1.001 -5.217 1.00 54.31 H new ATOM 0 HH12 ARG A 3 -1.085 -0.162 -5.432 1.00 54.31 H new ATOM 0 HH21 ARG A 3 -3.350 2.221 -6.708 1.00 42.22 H new ATOM 0 HH22 ARG A 3 -3.103 0.526 -6.273 1.00 42.22 H new ATOM 51 N GLY A 4 5.312 5.194 -5.815 1.00 23.11 N ATOM 52 CA GLY A 4 6.351 6.187 -6.016 1.00 11.45 C ATOM 53 C GLY A 4 7.597 5.896 -5.203 1.00 32.12 C ATOM 54 O GLY A 4 8.071 6.750 -4.453 1.00 74.42 O ATOM 0 H GLY A 4 4.902 5.185 -4.881 1.00 23.11 H new ATOM 0 HA2 GLY A 4 6.612 6.226 -7.074 1.00 11.45 H new ATOM 0 HA3 GLY A 4 5.966 7.170 -5.746 1.00 11.45 H new ATOM 58 N TRP A 5 8.127 4.687 -5.350 1.00 4.42 N ATOM 59 CA TRP A 5 9.325 4.285 -4.621 1.00 44.15 C ATOM 60 C TRP A 5 10.569 4.937 -5.217 1.00 32.43 C ATOM 61 O TRP A 5 11.508 5.278 -4.497 1.00 52.45 O ATOM 62 CB TRP A 5 9.473 2.763 -4.642 1.00 74.21 C ATOM 63 CG TRP A 5 10.446 2.246 -3.626 1.00 50.41 C ATOM 64 CD1 TRP A 5 10.862 2.884 -2.492 1.00 65.53 C ATOM 65 CD2 TRP A 5 11.125 0.986 -3.653 1.00 45.44 C ATOM 66 NE1 TRP A 5 11.760 2.095 -1.813 1.00 1.50 N ATOM 67 CE2 TRP A 5 11.938 0.926 -2.504 1.00 53.21 C ATOM 68 CE3 TRP A 5 11.125 -0.097 -4.535 1.00 64.45 C ATOM 69 CZ2 TRP A 5 12.741 -0.174 -2.217 1.00 72.43 C ATOM 70 CZ3 TRP A 5 11.923 -1.189 -4.250 1.00 2.14 C ATOM 71 CH2 TRP A 5 12.721 -1.221 -3.098 1.00 63.33 C ATOM 0 H TRP A 5 7.747 3.969 -5.966 1.00 4.42 H new ATOM 0 HA TRP A 5 9.221 4.619 -3.589 1.00 44.15 H new ATOM 0 HB2 TRP A 5 8.498 2.308 -4.465 1.00 74.21 H new ATOM 0 HB3 TRP A 5 9.795 2.450 -5.635 1.00 74.21 H new ATOM 0 HD1 TRP A 5 10.534 3.863 -2.176 1.00 65.53 H new ATOM 0 HE1 TRP A 5 12.220 2.341 -0.936 1.00 1.50 H new ATOM 0 HE3 TRP A 5 10.512 -0.081 -5.424 1.00 64.45 H new ATOM 0 HZ2 TRP A 5 13.358 -0.200 -1.331 1.00 72.43 H new ATOM 0 HZ3 TRP A 5 11.932 -2.031 -4.926 1.00 2.14 H new ATOM 0 HH2 TRP A 5 13.332 -2.089 -2.902 1.00 63.33 H new ATOM 82 N LYS A 6 10.569 5.106 -6.534 1.00 43.45 N ATOM 83 CA LYS A 6 11.697 5.719 -7.227 1.00 72.41 C ATOM 84 C LYS A 6 11.262 6.981 -7.965 1.00 31.21 C ATOM 85 O LYS A 6 12.095 7.735 -8.468 1.00 53.10 O ATOM 86 CB LYS A 6 12.316 4.726 -8.214 1.00 33.01 C ATOM 87 CG LYS A 6 11.304 4.090 -9.151 1.00 62.34 C ATOM 88 CD LYS A 6 10.899 2.704 -8.677 1.00 54.31 C ATOM 89 CE LYS A 6 10.501 1.811 -9.842 1.00 30.42 C ATOM 90 NZ LYS A 6 9.416 0.862 -9.468 1.00 31.23 N ATOM 0 H LYS A 6 9.801 4.827 -7.144 1.00 43.45 H new ATOM 0 HA LYS A 6 12.443 5.994 -6.482 1.00 72.41 H new ATOM 0 HB2 LYS A 6 13.074 5.239 -8.806 1.00 33.01 H new ATOM 0 HB3 LYS A 6 12.825 3.941 -7.655 1.00 33.01 H new ATOM 0 HG2 LYS A 6 10.421 4.725 -9.219 1.00 62.34 H new ATOM 0 HG3 LYS A 6 11.727 4.024 -10.154 1.00 62.34 H new ATOM 0 HD2 LYS A 6 11.727 2.248 -8.134 1.00 54.31 H new ATOM 0 HD3 LYS A 6 10.066 2.786 -7.979 1.00 54.31 H new ATOM 0 HE2 LYS A 6 10.171 2.429 -10.677 1.00 30.42 H new ATOM 0 HE3 LYS A 6 11.371 1.251 -10.184 1.00 30.42 H new ATOM 0 HZ1 LYS A 6 9.173 0.271 -10.289 1.00 31.23 H new ATOM 0 HZ2 LYS A 6 9.739 0.255 -8.688 1.00 31.23 H new ATOM 0 HZ3 LYS A 6 8.576 1.396 -9.166 1.00 31.23 H new ATOM 104 N ARG A 7 9.953 7.205 -8.024 1.00 62.11 N ATOM 105 CA ARG A 7 9.408 8.376 -8.700 1.00 45.11 C ATOM 106 C ARG A 7 9.992 9.660 -8.118 1.00 14.33 C ATOM 107 O ARG A 7 10.231 10.629 -8.839 1.00 5.15 O ATOM 108 CB ARG A 7 7.883 8.396 -8.582 1.00 4.32 C ATOM 109 CG ARG A 7 7.198 7.284 -9.358 1.00 35.32 C ATOM 110 CD ARG A 7 7.526 7.355 -10.841 1.00 31.41 C ATOM 111 NE ARG A 7 6.467 6.777 -11.664 1.00 52.42 N ATOM 112 CZ ARG A 7 6.586 6.562 -12.970 1.00 34.35 C ATOM 113 NH1 ARG A 7 7.712 6.873 -13.596 1.00 54.45 N ATOM 114 NH2 ARG A 7 5.577 6.033 -13.650 1.00 70.34 N ATOM 0 H ARG A 7 9.251 6.591 -7.612 1.00 62.11 H new ATOM 0 HA ARG A 7 9.683 8.317 -9.753 1.00 45.11 H new ATOM 0 HB2 ARG A 7 7.607 8.317 -7.530 1.00 4.32 H new ATOM 0 HB3 ARG A 7 7.512 9.357 -8.937 1.00 4.32 H new ATOM 0 HG2 ARG A 7 7.509 6.317 -8.962 1.00 35.32 H new ATOM 0 HG3 ARG A 7 6.119 7.353 -9.219 1.00 35.32 H new ATOM 0 HD2 ARG A 7 7.682 8.395 -11.128 1.00 31.41 H new ATOM 0 HD3 ARG A 7 8.461 6.828 -11.031 1.00 31.41 H new ATOM 0 HE ARG A 7 5.588 6.525 -11.212 1.00 52.42 H new ATOM 0 HH11 ARG A 7 8.490 7.278 -13.075 1.00 54.45 H new ATOM 0 HH12 ARG A 7 7.801 6.707 -14.598 1.00 54.45 H new ATOM 0 HH21 ARG A 7 4.710 5.791 -13.170 1.00 70.34 H new ATOM 0 HH22 ARG A 7 5.668 5.868 -14.652 1.00 70.34 H new ATOM 128 N LYS A 8 10.217 9.661 -6.808 1.00 71.22 N ATOM 129 CA LYS A 8 10.772 10.824 -6.127 1.00 44.55 C ATOM 130 C LYS A 8 12.094 10.478 -5.449 1.00 50.40 C ATOM 131 O LYS A 8 13.028 11.281 -5.443 1.00 63.12 O ATOM 132 CB LYS A 8 9.779 11.357 -5.092 1.00 45.40 C ATOM 133 CG LYS A 8 8.386 11.590 -5.649 1.00 73.22 C ATOM 134 CD LYS A 8 7.406 10.537 -5.158 1.00 2.21 C ATOM 135 CE LYS A 8 6.770 10.941 -3.837 1.00 2.14 C ATOM 136 NZ LYS A 8 5.372 10.443 -3.719 1.00 33.00 N ATOM 0 H LYS A 8 10.023 8.868 -6.197 1.00 71.22 H new ATOM 0 HA LYS A 8 10.958 11.596 -6.873 1.00 44.55 H new ATOM 0 HB2 LYS A 8 9.717 10.651 -4.264 1.00 45.40 H new ATOM 0 HB3 LYS A 8 10.160 12.294 -4.685 1.00 45.40 H new ATOM 0 HG2 LYS A 8 8.036 12.579 -5.355 1.00 73.22 H new ATOM 0 HG3 LYS A 8 8.422 11.576 -6.738 1.00 73.22 H new ATOM 0 HD2 LYS A 8 6.628 10.385 -5.906 1.00 2.21 H new ATOM 0 HD3 LYS A 8 7.923 9.585 -5.038 1.00 2.21 H new ATOM 0 HE2 LYS A 8 7.366 10.549 -3.012 1.00 2.14 H new ATOM 0 HE3 LYS A 8 6.777 12.027 -3.748 1.00 2.14 H new ATOM 0 HZ1 LYS A 8 4.974 10.739 -2.805 1.00 33.00 H new ATOM 0 HZ2 LYS A 8 4.797 10.837 -4.491 1.00 33.00 H new ATOM 0 HZ3 LYS A 8 5.367 9.405 -3.778 1.00 33.00 H new ATOM 150 N CYS A 9 12.166 9.280 -4.880 1.00 54.21 N ATOM 151 CA CYS A 9 13.374 8.828 -4.199 1.00 52.04 C ATOM 152 C CYS A 9 13.922 7.562 -4.849 1.00 22.30 C ATOM 153 O CYS A 9 13.814 6.461 -4.309 1.00 73.50 O ATOM 154 CB CYS A 9 13.085 8.573 -2.719 1.00 61.34 C ATOM 155 SG CYS A 9 11.610 7.571 -2.417 1.00 44.11 S ATOM 0 H CYS A 9 11.402 8.604 -4.877 1.00 54.21 H new ATOM 0 HA CYS A 9 14.126 9.613 -4.284 1.00 52.04 H new ATOM 0 HB2 CYS A 9 13.946 8.077 -2.272 1.00 61.34 H new ATOM 0 HB3 CYS A 9 12.971 9.531 -2.212 1.00 61.34 H new ATOM 0 HG CYS A 9 11.544 6.619 -3.299 1.00 44.11 H new ATOM 161 N PRO A 10 14.524 7.719 -6.037 1.00 64.11 N ATOM 162 CA PRO A 10 15.101 6.599 -6.787 1.00 33.11 C ATOM 163 C PRO A 10 16.350 6.035 -6.118 1.00 52.22 C ATOM 164 O PRO A 10 16.799 4.936 -6.445 1.00 44.15 O ATOM 165 CB PRO A 10 15.453 7.222 -8.140 1.00 23.21 C ATOM 166 CG PRO A 10 15.647 8.670 -7.851 1.00 55.51 C ATOM 167 CD PRO A 10 14.690 9.002 -6.740 1.00 14.42 C ATOM 0 HA PRO A 10 14.412 5.757 -6.857 1.00 33.11 H new ATOM 0 HB2 PRO A 10 16.356 6.777 -8.558 1.00 23.21 H new ATOM 0 HB3 PRO A 10 14.656 7.067 -8.867 1.00 23.21 H new ATOM 0 HG2 PRO A 10 16.676 8.874 -7.554 1.00 55.51 H new ATOM 0 HG3 PRO A 10 15.444 9.275 -8.735 1.00 55.51 H new ATOM 0 HD2 PRO A 10 15.091 9.772 -6.081 1.00 14.42 H new ATOM 0 HD3 PRO A 10 13.741 9.375 -7.125 1.00 14.42 H new ATOM 175 N LEU A 11 16.906 6.794 -5.180 1.00 62.51 N ATOM 176 CA LEU A 11 18.104 6.369 -4.464 1.00 43.12 C ATOM 177 C LEU A 11 17.890 5.013 -3.800 1.00 32.13 C ATOM 178 O LEU A 11 18.842 4.269 -3.561 1.00 14.42 O ATOM 179 CB LEU A 11 18.489 7.410 -3.412 1.00 1.33 C ATOM 180 CG LEU A 11 19.985 7.566 -3.137 1.00 43.14 C ATOM 181 CD1 LEU A 11 20.632 8.449 -4.193 1.00 43.11 C ATOM 182 CD2 LEU A 11 20.216 8.139 -1.746 1.00 73.34 C ATOM 0 H LEU A 11 16.547 7.706 -4.898 1.00 62.51 H new ATOM 0 HA LEU A 11 18.915 6.274 -5.187 1.00 43.12 H new ATOM 0 HB2 LEU A 11 18.095 8.377 -3.726 1.00 1.33 H new ATOM 0 HB3 LEU A 11 17.993 7.152 -2.476 1.00 1.33 H new ATOM 0 HG LEU A 11 20.448 6.580 -3.183 1.00 43.14 H new ATOM 0 HD11 LEU A 11 21.697 8.549 -3.981 1.00 43.11 H new ATOM 0 HD12 LEU A 11 20.498 7.998 -5.176 1.00 43.11 H new ATOM 0 HD13 LEU A 11 20.165 9.434 -4.179 1.00 43.11 H new ATOM 0 HD21 LEU A 11 21.286 8.243 -1.568 1.00 73.34 H new ATOM 0 HD22 LEU A 11 19.739 9.116 -1.671 1.00 73.34 H new ATOM 0 HD23 LEU A 11 19.788 7.469 -1.001 1.00 73.34 H new ATOM 194 N PHE A 12 16.633 4.696 -3.505 1.00 42.24 N ATOM 195 CA PHE A 12 16.293 3.429 -2.870 1.00 22.44 C ATOM 196 C PHE A 12 15.378 2.599 -3.766 1.00 11.15 C ATOM 197 O PHE A 12 14.619 1.757 -3.287 1.00 10.52 O ATOM 198 CB PHE A 12 15.617 3.676 -1.520 1.00 14.13 C ATOM 199 CG PHE A 12 16.389 4.600 -0.623 1.00 1.44 C ATOM 200 CD1 PHE A 12 15.749 5.627 0.053 1.00 30.32 C ATOM 201 CD2 PHE A 12 17.756 4.443 -0.455 1.00 54.24 C ATOM 202 CE1 PHE A 12 16.457 6.479 0.880 1.00 72.21 C ATOM 203 CE2 PHE A 12 18.468 5.292 0.370 1.00 25.12 C ATOM 204 CZ PHE A 12 17.819 6.312 1.038 1.00 74.34 C ATOM 0 H PHE A 12 15.833 5.300 -3.696 1.00 42.24 H new ATOM 0 HA PHE A 12 17.216 2.873 -2.710 1.00 22.44 H new ATOM 0 HB2 PHE A 12 14.625 4.093 -1.691 1.00 14.13 H new ATOM 0 HB3 PHE A 12 15.478 2.722 -1.012 1.00 14.13 H new ATOM 0 HD1 PHE A 12 14.684 5.763 -0.068 1.00 30.32 H new ATOM 0 HD2 PHE A 12 18.270 3.648 -0.975 1.00 54.24 H new ATOM 0 HE1 PHE A 12 15.946 7.274 1.402 1.00 72.21 H new ATOM 0 HE2 PHE A 12 19.533 5.158 0.493 1.00 25.12 H new ATOM 0 HZ PHE A 12 18.375 6.977 1.682 1.00 74.34 H new ATOM 214 N GLY A 13 15.456 2.844 -5.070 1.00 55.41 N ATOM 215 CA GLY A 13 14.629 2.114 -6.013 1.00 20.52 C ATOM 216 C GLY A 13 15.435 1.160 -6.873 1.00 11.05 C ATOM 217 O GLY A 13 14.984 0.740 -7.938 1.00 54.23 O ATOM 0 H GLY A 13 16.077 3.535 -5.491 1.00 55.41 H new ATOM 0 HA2 GLY A 13 13.870 1.554 -5.468 1.00 20.52 H new ATOM 0 HA3 GLY A 13 14.104 2.821 -6.655 1.00 20.52 H new ATOM 221 N LYS A 14 16.633 0.818 -6.410 1.00 74.44 N ATOM 222 CA LYS A 14 17.505 -0.092 -7.144 1.00 32.02 C ATOM 223 C LYS A 14 17.270 -1.536 -6.713 1.00 23.31 C ATOM 224 O LYS A 14 17.409 -2.463 -7.511 1.00 0.44 O ATOM 225 CB LYS A 14 18.971 0.286 -6.923 1.00 23.42 C ATOM 226 CG LYS A 14 19.358 0.391 -5.458 1.00 22.32 C ATOM 227 CD LYS A 14 20.862 0.525 -5.286 1.00 40.14 C ATOM 228 CE LYS A 14 21.537 -0.835 -5.196 1.00 74.14 C ATOM 229 NZ LYS A 14 22.652 -0.837 -4.210 1.00 1.21 N ATOM 0 H LYS A 14 17.022 1.157 -5.530 1.00 74.44 H new ATOM 0 HA LYS A 14 17.270 -0.006 -8.205 1.00 32.02 H new ATOM 0 HB2 LYS A 14 19.606 -0.457 -7.405 1.00 23.42 H new ATOM 0 HB3 LYS A 14 19.169 1.240 -7.412 1.00 23.42 H new ATOM 0 HG2 LYS A 14 18.862 1.252 -5.011 1.00 22.32 H new ATOM 0 HG3 LYS A 14 19.007 -0.492 -4.924 1.00 22.32 H new ATOM 0 HD2 LYS A 14 21.277 1.083 -6.125 1.00 40.14 H new ATOM 0 HD3 LYS A 14 21.076 1.099 -4.384 1.00 40.14 H new ATOM 0 HE2 LYS A 14 20.801 -1.588 -4.913 1.00 74.14 H new ATOM 0 HE3 LYS A 14 21.920 -1.116 -6.177 1.00 74.14 H new ATOM 0 HZ1 LYS A 14 23.086 -1.782 -4.178 1.00 1.21 H new ATOM 0 HZ2 LYS A 14 23.367 -0.137 -4.493 1.00 1.21 H new ATOM 0 HZ3 LYS A 14 22.283 -0.594 -3.268 1.00 1.21 H new ATOM 243 N GLY A 15 16.913 -1.721 -5.446 1.00 14.34 N ATOM 244 CA GLY A 15 16.663 -3.055 -4.932 1.00 2.23 C ATOM 245 C GLY A 15 15.566 -3.773 -5.691 1.00 55.13 C ATOM 246 O GLY A 15 15.539 -5.002 -5.744 1.00 41.33 O ATOM 0 H GLY A 15 16.792 -0.970 -4.766 1.00 14.34 H new ATOM 0 HA2 GLY A 15 17.581 -3.640 -4.987 1.00 2.23 H new ATOM 0 HA3 GLY A 15 16.389 -2.990 -3.879 1.00 2.23 H new ATOM 250 N GLY A 16 14.655 -3.004 -6.281 1.00 12.25 N ATOM 251 CA GLY A 16 13.561 -3.592 -7.031 1.00 51.24 C ATOM 252 C GLY A 16 14.015 -4.181 -8.352 1.00 51.43 C ATOM 253 O GLY A 16 14.792 -5.135 -8.380 1.00 2.34 O ATOM 0 H GLY A 16 14.656 -1.984 -6.253 1.00 12.25 H new ATOM 0 HA2 GLY A 16 13.091 -4.372 -6.431 1.00 51.24 H new ATOM 0 HA3 GLY A 16 12.802 -2.832 -7.217 1.00 51.24 H new TER 257 GLY A 16