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+ -157:sc= 0.393 (180deg=-0.329) 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= 0.0317 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.552 -0.690 0.332 1.00 4.02 N ATOM 2 CA VAL A 1 2.296 -0.791 -0.918 1.00 32.41 C ATOM 3 C VAL A 1 3.300 0.347 -1.054 1.00 4.22 C ATOM 4 O VAL A 1 4.480 0.119 -1.320 1.00 40.32 O ATOM 5 CB VAL A 1 1.352 -0.777 -2.135 1.00 40.30 C ATOM 6 CG1 VAL A 1 2.144 -0.908 -3.427 1.00 22.32 C ATOM 7 CG2 VAL A 1 0.317 -1.885 -2.019 1.00 71.54 C ATOM 0 H1 VAL A 1 1.181 -1.626 0.592 1.00 4.02 H new ATOM 0 H2 VAL A 1 2.182 -0.346 1.084 1.00 4.02 H new ATOM 0 H3 VAL A 1 0.761 -0.025 0.213 1.00 4.02 H new ATOM 0 HA VAL A 1 2.830 -1.741 -0.893 1.00 32.41 H new ATOM 0 HB VAL A 1 0.827 0.178 -2.155 1.00 40.30 H new ATOM 0 HG11 VAL A 1 1.460 -0.896 -4.276 1.00 22.32 H new ATOM 0 HG12 VAL A 1 2.842 -0.075 -3.512 1.00 22.32 H new ATOM 0 HG13 VAL A 1 2.698 -1.847 -3.421 1.00 22.32 H new ATOM 0 HG21 VAL A 1 -0.341 -1.860 -2.887 1.00 71.54 H new ATOM 0 HG22 VAL A 1 0.821 -2.850 -1.973 1.00 71.54 H new ATOM 0 HG23 VAL A 1 -0.272 -1.740 -1.113 1.00 71.54 H new ATOM 17 N ALA A 2 2.825 1.574 -0.868 1.00 55.13 N ATOM 18 CA ALA A 2 3.681 2.749 -0.968 1.00 5.04 C ATOM 19 C ALA A 2 3.691 3.534 0.340 1.00 75.03 C ATOM 20 O ALA A 2 4.168 3.046 1.364 1.00 4.41 O ATOM 21 CB ALA A 2 3.228 3.638 -2.116 1.00 75.11 C ATOM 0 H ALA A 2 1.851 1.780 -0.647 1.00 55.13 H new ATOM 0 HA ALA A 2 4.698 2.410 -1.166 1.00 5.04 H new ATOM 0 HB1 ALA A 2 3.877 4.511 -2.178 1.00 75.11 H new ATOM 0 HB2 ALA A 2 3.280 3.080 -3.051 1.00 75.11 H new ATOM 0 HB3 ALA A 2 2.201 3.961 -1.943 1.00 75.11 H new ATOM 27 N ARG A 3 3.160 4.752 0.297 1.00 61.20 N ATOM 28 CA ARG A 3 3.109 5.605 1.478 1.00 22.12 C ATOM 29 C ARG A 3 1.673 6.010 1.794 1.00 14.44 C ATOM 30 O ARG A 3 1.313 6.205 2.955 1.00 52.14 O ATOM 31 CB ARG A 3 3.969 6.853 1.269 1.00 14.14 C ATOM 32 CG ARG A 3 3.614 7.634 0.015 1.00 54.22 C ATOM 33 CD ARG A 3 2.894 8.931 0.351 1.00 44.21 C ATOM 34 NE ARG A 3 2.594 9.716 -0.844 1.00 32.23 N ATOM 35 CZ ARG A 3 3.517 10.351 -1.557 1.00 12.51 C ATOM 36 NH1 ARG A 3 4.792 10.295 -1.198 1.00 71.00 N ATOM 37 NH2 ARG A 3 3.165 11.045 -2.632 1.00 11.21 N ATOM 0 H ARG A 3 2.759 5.170 -0.543 1.00 61.20 H new ATOM 0 HA ARG A 3 3.502 5.039 2.322 1.00 22.12 H new ATOM 0 HB2 ARG A 3 3.864 7.506 2.135 1.00 14.14 H new ATOM 0 HB3 ARG A 3 5.017 6.557 1.218 1.00 14.14 H new ATOM 0 HG2 ARG A 3 4.522 7.855 -0.546 1.00 54.22 H new ATOM 0 HG3 ARG A 3 2.982 7.022 -0.629 1.00 54.22 H new ATOM 0 HD2 ARG A 3 1.967 8.705 0.878 1.00 44.21 H new ATOM 0 HD3 ARG A 3 3.510 9.523 1.028 1.00 44.21 H new ATOM 0 HE ARG A 3 1.622 9.780 -1.147 1.00 32.23 H new ATOM 0 HH11 ARG A 3 5.066 9.763 -0.372 1.00 71.00 H new ATOM 0 HH12 ARG A 3 5.499 10.784 -1.748 1.00 71.00 H new ATOM 0 HH21 ARG A 3 2.185 11.091 -2.911 1.00 11.21 H new ATOM 0 HH22 ARG A 3 3.874 11.533 -3.179 1.00 11.21 H new ATOM 51 N GLY A 4 0.856 6.136 0.753 1.00 55.41 N ATOM 52 CA GLY A 4 -0.532 6.519 0.940 1.00 22.35 C ATOM 53 C GLY A 4 -1.342 5.440 1.631 1.00 73.43 C ATOM 54 O GLY A 4 -2.494 5.663 2.005 1.00 64.21 O ATOM 0 H GLY A 4 1.130 5.980 -0.217 1.00 55.41 H new ATOM 0 HA2 GLY A 4 -0.577 7.436 1.528 1.00 22.35 H new ATOM 0 HA3 GLY A 4 -0.979 6.740 -0.029 1.00 22.35 H new ATOM 58 N TRP A 5 -0.742 4.267 1.798 1.00 4.22 N ATOM 59 CA TRP A 5 -1.417 3.149 2.447 1.00 65.42 C ATOM 60 C TRP A 5 -1.431 3.326 3.961 1.00 33.41 C ATOM 61 O TRP A 5 -1.265 2.363 4.711 1.00 44.24 O ATOM 62 CB TRP A 5 -0.730 1.831 2.082 1.00 55.24 C ATOM 63 CG TRP A 5 -1.177 1.274 0.764 1.00 42.44 C ATOM 64 CD1 TRP A 5 -1.904 0.137 0.558 1.00 23.44 C ATOM 65 CD2 TRP A 5 -0.923 1.830 -0.531 1.00 54.04 C ATOM 66 NE1 TRP A 5 -2.117 -0.049 -0.786 1.00 54.42 N ATOM 67 CE2 TRP A 5 -1.527 0.977 -1.476 1.00 60.00 C ATOM 68 CE3 TRP A 5 -0.248 2.966 -0.985 1.00 25.12 C ATOM 69 CZ2 TRP A 5 -1.472 1.225 -2.845 1.00 13.51 C ATOM 70 CZ3 TRP A 5 -0.194 3.211 -2.344 1.00 21.03 C ATOM 71 CH2 TRP A 5 -0.804 2.345 -3.261 1.00 22.32 C ATOM 0 H TRP A 5 0.210 4.065 1.493 1.00 4.22 H new ATOM 0 HA TRP A 5 -2.448 3.124 2.093 1.00 65.42 H new ATOM 0 HB2 TRP A 5 0.349 1.987 2.056 1.00 55.24 H new ATOM 0 HB3 TRP A 5 -0.927 1.098 2.864 1.00 55.24 H new ATOM 0 HD1 TRP A 5 -2.260 -0.520 1.338 1.00 23.44 H new ATOM 0 HE1 TRP A 5 -2.631 -0.825 -1.203 1.00 54.42 H new ATOM 0 HE3 TRP A 5 0.223 3.641 -0.286 1.00 25.12 H new ATOM 0 HZ2 TRP A 5 -1.940 0.557 -3.553 1.00 13.51 H new ATOM 0 HZ3 TRP A 5 0.327 4.085 -2.705 1.00 21.03 H new ATOM 0 HH2 TRP A 5 -0.746 2.565 -4.317 1.00 22.32 H new ATOM 82 N LYS A 6 -1.632 4.561 4.406 1.00 50.40 N ATOM 83 CA LYS A 6 -1.670 4.865 5.832 1.00 53.14 C ATOM 84 C LYS A 6 -2.982 5.547 6.208 1.00 42.14 C ATOM 85 O LYS A 6 -3.900 4.908 6.721 1.00 22.43 O ATOM 86 CB LYS A 6 -0.490 5.760 6.215 1.00 25.12 C ATOM 87 CG LYS A 6 0.683 4.998 6.808 1.00 44.30 C ATOM 88 CD LYS A 6 1.950 5.202 5.993 1.00 34.00 C ATOM 89 CE LYS A 6 3.196 4.962 6.831 1.00 62.13 C ATOM 90 NZ LYS A 6 4.426 5.450 6.147 1.00 21.53 N ATOM 0 H LYS A 6 -1.771 5.369 3.799 1.00 50.40 H new ATOM 0 HA LYS A 6 -1.599 3.926 6.380 1.00 53.14 H new ATOM 0 HB2 LYS A 6 -0.152 6.300 5.330 1.00 25.12 H new ATOM 0 HB3 LYS A 6 -0.829 6.506 6.934 1.00 25.12 H new ATOM 0 HG2 LYS A 6 0.852 5.328 7.833 1.00 44.30 H new ATOM 0 HG3 LYS A 6 0.444 3.935 6.850 1.00 44.30 H new ATOM 0 HD2 LYS A 6 1.948 4.524 5.140 1.00 34.00 H new ATOM 0 HD3 LYS A 6 1.968 6.216 5.594 1.00 34.00 H new ATOM 0 HE2 LYS A 6 3.090 5.466 7.792 1.00 62.13 H new ATOM 0 HE3 LYS A 6 3.294 3.897 7.039 1.00 62.13 H new ATOM 0 HZ1 LYS A 6 5.254 5.268 6.750 1.00 21.53 H new ATOM 0 HZ2 LYS A 6 4.541 4.951 5.242 1.00 21.53 H new ATOM 0 HZ3 LYS A 6 4.343 6.472 5.971 1.00 21.53 H new ATOM 104 N ARG A 7 -3.063 6.848 5.947 1.00 30.21 N ATOM 105 CA ARG A 7 -4.263 7.616 6.258 1.00 24.22 C ATOM 106 C ARG A 7 -5.222 7.631 5.071 1.00 25.24 C ATOM 107 O ARG A 7 -6.239 6.938 5.072 1.00 32.24 O ATOM 108 CB ARG A 7 -3.891 9.048 6.645 1.00 3.42 C ATOM 109 CG ARG A 7 -3.420 9.188 8.084 1.00 54.02 C ATOM 110 CD ARG A 7 -2.154 10.024 8.177 1.00 3.22 C ATOM 111 NE ARG A 7 -2.137 10.860 9.374 1.00 1.43 N ATOM 112 CZ ARG A 7 -2.909 11.929 9.535 1.00 34.03 C ATOM 113 NH1 ARG A 7 -3.756 12.289 8.580 1.00 2.14 N ATOM 114 NH2 ARG A 7 -2.837 12.640 10.654 1.00 65.54 N ATOM 0 H ARG A 7 -2.312 7.392 5.521 1.00 30.21 H new ATOM 0 HA ARG A 7 -4.763 7.137 7.100 1.00 24.22 H new ATOM 0 HB2 ARG A 7 -3.105 9.403 5.978 1.00 3.42 H new ATOM 0 HB3 ARG A 7 -4.756 9.693 6.490 1.00 3.42 H new ATOM 0 HG2 ARG A 7 -4.206 9.649 8.682 1.00 54.02 H new ATOM 0 HG3 ARG A 7 -3.236 8.200 8.506 1.00 54.02 H new ATOM 0 HD2 ARG A 7 -1.285 9.366 8.182 1.00 3.22 H new ATOM 0 HD3 ARG A 7 -2.071 10.656 7.293 1.00 3.22 H new ATOM 0 HE ARG A 7 -1.497 10.609 10.128 1.00 1.43 H new ATOM 0 HH11 ARG A 7 -3.816 11.745 7.719 1.00 2.14 H new ATOM 0 HH12 ARG A 7 -4.348 13.110 8.706 1.00 2.14 H new ATOM 0 HH21 ARG A 7 -2.188 12.366 11.392 1.00 65.54 H new ATOM 0 HH22 ARG A 7 -3.430 13.461 10.776 1.00 65.54 H new ATOM 128 N LYS A 8 -4.890 8.426 4.060 1.00 52.02 N ATOM 129 CA LYS A 8 -5.720 8.532 2.866 1.00 72.03 C ATOM 130 C LYS A 8 -5.534 7.316 1.964 1.00 35.43 C ATOM 131 O LYS A 8 -5.313 7.451 0.760 1.00 12.43 O ATOM 132 CB LYS A 8 -5.379 9.809 2.094 1.00 61.30 C ATOM 133 CG LYS A 8 -3.958 9.834 1.559 1.00 44.40 C ATOM 134 CD LYS A 8 -3.005 10.499 2.538 1.00 0.35 C ATOM 135 CE LYS A 8 -1.891 11.242 1.816 1.00 34.10 C ATOM 136 NZ LYS A 8 -1.646 12.586 2.408 1.00 22.14 N ATOM 0 H LYS A 8 -4.052 9.007 4.044 1.00 52.02 H new ATOM 0 HA LYS A 8 -6.763 8.573 3.182 1.00 72.03 H new ATOM 0 HB2 LYS A 8 -6.074 9.917 1.261 1.00 61.30 H new ATOM 0 HB3 LYS A 8 -5.528 10.669 2.747 1.00 61.30 H new ATOM 0 HG2 LYS A 8 -3.625 8.815 1.361 1.00 44.40 H new ATOM 0 HG3 LYS A 8 -3.935 10.367 0.609 1.00 44.40 H new ATOM 0 HD2 LYS A 8 -3.558 11.195 3.169 1.00 0.35 H new ATOM 0 HD3 LYS A 8 -2.573 9.745 3.196 1.00 0.35 H new ATOM 0 HE2 LYS A 8 -0.975 10.654 1.859 1.00 34.10 H new ATOM 0 HE3 LYS A 8 -2.150 11.351 0.763 1.00 34.10 H new ATOM 0 HZ1 LYS A 8 -0.880 13.060 1.888 1.00 22.14 H new ATOM 0 HZ2 LYS A 8 -2.513 13.157 2.344 1.00 22.14 H new ATOM 0 HZ3 LYS A 8 -1.374 12.481 3.406 1.00 22.14 H new ATOM 150 N CYS A 9 -5.627 6.129 2.554 1.00 72.24 N ATOM 151 CA CYS A 9 -5.470 4.888 1.803 1.00 70.00 C ATOM 152 C CYS A 9 -6.125 4.997 0.430 1.00 64.33 C ATOM 153 O CYS A 9 -7.341 4.878 0.284 1.00 53.14 O ATOM 154 CB CYS A 9 -6.076 3.718 2.579 1.00 31.21 C ATOM 155 SG CYS A 9 -7.636 4.109 3.406 1.00 41.13 S ATOM 0 H CYS A 9 -5.810 6.000 3.549 1.00 72.24 H new ATOM 0 HA CYS A 9 -4.404 4.709 1.664 1.00 70.00 H new ATOM 0 HB2 CYS A 9 -6.239 2.887 1.893 1.00 31.21 H new ATOM 0 HB3 CYS A 9 -5.357 3.379 3.325 1.00 31.21 H new ATOM 0 HG CYS A 9 -8.070 3.056 4.033 1.00 41.13 H new ATOM 161 N PRO A 10 -5.300 5.229 -0.602 1.00 50.43 N ATOM 162 CA PRO A 10 -5.777 5.361 -1.982 1.00 64.44 C ATOM 163 C PRO A 10 -6.275 4.037 -2.552 1.00 23.20 C ATOM 164 O PRO A 10 -7.230 4.003 -3.329 1.00 12.54 O ATOM 165 CB PRO A 10 -4.536 5.837 -2.742 1.00 71.13 C ATOM 166 CG PRO A 10 -3.385 5.345 -1.935 1.00 31.14 C ATOM 167 CD PRO A 10 -3.839 5.382 -0.501 1.00 61.15 C ATOM 0 HA PRO A 10 -6.626 6.040 -2.057 1.00 64.44 H new ATOM 0 HB2 PRO A 10 -4.512 5.432 -3.754 1.00 71.13 H new ATOM 0 HB3 PRO A 10 -4.520 6.923 -2.833 1.00 71.13 H new ATOM 0 HG2 PRO A 10 -3.106 4.334 -2.230 1.00 31.14 H new ATOM 0 HG3 PRO A 10 -2.507 5.974 -2.083 1.00 31.14 H new ATOM 0 HD2 PRO A 10 -3.390 4.579 0.083 1.00 61.15 H new ATOM 0 HD3 PRO A 10 -3.566 6.320 -0.017 1.00 61.15 H new ATOM 175 N LEU A 11 -5.622 2.947 -2.162 1.00 13.44 N ATOM 176 CA LEU A 11 -6.000 1.619 -2.633 1.00 44.52 C ATOM 177 C LEU A 11 -6.314 0.695 -1.462 1.00 35.32 C ATOM 178 O LEU A 11 -7.208 -0.149 -1.546 1.00 4.43 O ATOM 179 CB LEU A 11 -4.878 1.021 -3.483 1.00 65.31 C ATOM 180 CG LEU A 11 -5.041 -0.449 -3.871 1.00 24.42 C ATOM 181 CD1 LEU A 11 -4.340 -0.734 -5.190 1.00 24.40 C ATOM 182 CD2 LEU A 11 -4.501 -1.354 -2.772 1.00 15.40 C ATOM 0 H LEU A 11 -4.829 2.957 -1.521 1.00 13.44 H new ATOM 0 HA LEU A 11 -6.897 1.718 -3.244 1.00 44.52 H new ATOM 0 HB2 LEU A 11 -4.788 1.609 -4.396 1.00 65.31 H new ATOM 0 HB3 LEU A 11 -3.940 1.131 -2.939 1.00 65.31 H new ATOM 0 HG LEU A 11 -6.104 -0.656 -3.996 1.00 24.42 H new ATOM 0 HD11 LEU A 11 -4.467 -1.785 -5.450 1.00 24.40 H new ATOM 0 HD12 LEU A 11 -4.772 -0.112 -5.974 1.00 24.40 H new ATOM 0 HD13 LEU A 11 -3.278 -0.510 -5.093 1.00 24.40 H new ATOM 0 HD21 LEU A 11 -4.625 -2.396 -3.065 1.00 15.40 H new ATOM 0 HD22 LEU A 11 -3.443 -1.145 -2.616 1.00 15.40 H new ATOM 0 HD23 LEU A 11 -5.048 -1.170 -1.847 1.00 15.40 H new ATOM 194 N PHE A 12 -5.576 0.860 -0.369 1.00 55.01 N ATOM 195 CA PHE A 12 -5.778 0.041 0.820 1.00 24.15 C ATOM 196 C PHE A 12 -7.264 -0.192 1.076 1.00 40.25 C ATOM 197 O PHE A 12 -7.723 -1.331 1.139 1.00 31.43 O ATOM 198 CB PHE A 12 -5.138 0.709 2.040 1.00 61.35 C ATOM 199 CG PHE A 12 -4.329 -0.234 2.883 1.00 5.15 C ATOM 200 CD1 PHE A 12 -4.690 -1.566 2.999 1.00 75.55 C ATOM 201 CD2 PHE A 12 -3.206 0.212 3.561 1.00 5.33 C ATOM 202 CE1 PHE A 12 -3.948 -2.436 3.775 1.00 2.42 C ATOM 203 CE2 PHE A 12 -2.459 -0.652 4.339 1.00 23.42 C ATOM 204 CZ PHE A 12 -2.830 -1.978 4.445 1.00 21.43 C ATOM 0 H PHE A 12 -4.833 1.553 -0.282 1.00 55.01 H new ATOM 0 HA PHE A 12 -5.301 -0.924 0.650 1.00 24.15 H new ATOM 0 HB2 PHE A 12 -4.497 1.524 1.704 1.00 61.35 H new ATOM 0 HB3 PHE A 12 -5.922 1.152 2.655 1.00 61.35 H new ATOM 0 HD1 PHE A 12 -5.562 -1.929 2.476 1.00 75.55 H new ATOM 0 HD2 PHE A 12 -2.911 1.248 3.480 1.00 5.33 H new ATOM 0 HE1 PHE A 12 -4.242 -3.472 3.858 1.00 2.42 H new ATOM 0 HE2 PHE A 12 -1.587 -0.291 4.863 1.00 23.42 H new ATOM 0 HZ PHE A 12 -2.247 -2.656 5.051 1.00 21.43 H new ATOM 214 N GLY A 13 -8.011 0.898 1.221 1.00 13.34 N ATOM 215 CA GLY A 13 -9.437 0.792 1.469 1.00 54.44 C ATOM 216 C GLY A 13 -10.263 1.493 0.408 1.00 12.54 C ATOM 217 O GLY A 13 -11.090 2.350 0.720 1.00 13.54 O ATOM 0 H GLY A 13 -7.654 1.852 1.171 1.00 13.34 H new ATOM 0 HA2 GLY A 13 -9.719 -0.260 1.508 1.00 54.44 H new ATOM 0 HA3 GLY A 13 -9.666 1.220 2.445 1.00 54.44 H new ATOM 221 N LYS A 14 -10.039 1.131 -0.850 1.00 23.30 N ATOM 222 CA LYS A 14 -10.767 1.730 -1.961 1.00 55.53 C ATOM 223 C LYS A 14 -12.224 1.983 -1.584 1.00 4.21 C ATOM 224 O LYS A 14 -12.622 3.120 -1.333 1.00 24.23 O ATOM 225 CB LYS A 14 -10.699 0.823 -3.192 1.00 44.40 C ATOM 226 CG LYS A 14 -9.356 0.861 -3.901 1.00 24.45 C ATOM 227 CD LYS A 14 -9.120 2.200 -4.579 1.00 22.32 C ATOM 228 CE LYS A 14 -10.114 2.437 -5.705 1.00 73.20 C ATOM 229 NZ LYS A 14 -9.441 2.525 -7.030 1.00 61.43 N ATOM 0 H LYS A 14 -9.357 0.424 -1.126 1.00 23.30 H new ATOM 0 HA LYS A 14 -10.298 2.686 -2.195 1.00 55.53 H new ATOM 0 HB2 LYS A 14 -10.912 -0.202 -2.890 1.00 44.40 H new ATOM 0 HB3 LYS A 14 -11.479 1.117 -3.894 1.00 44.40 H new ATOM 0 HG2 LYS A 14 -8.559 0.671 -3.182 1.00 24.45 H new ATOM 0 HG3 LYS A 14 -9.313 0.064 -4.643 1.00 24.45 H new ATOM 0 HD2 LYS A 14 -9.203 3.001 -3.844 1.00 22.32 H new ATOM 0 HD3 LYS A 14 -8.105 2.235 -4.975 1.00 22.32 H new ATOM 0 HE2 LYS A 14 -10.844 1.627 -5.721 1.00 73.20 H new ATOM 0 HE3 LYS A 14 -10.664 3.359 -5.515 1.00 73.20 H new ATOM 0 HZ1 LYS A 14 -10.153 2.687 -7.771 1.00 61.43 H new ATOM 0 HZ2 LYS A 14 -8.763 3.313 -7.023 1.00 61.43 H new ATOM 0 HZ3 LYS A 14 -8.937 1.636 -7.223 1.00 61.43 H new ATOM 243 N GLY A 15 -13.014 0.915 -1.545 1.00 33.24 N ATOM 244 CA GLY A 15 -14.417 1.043 -1.195 1.00 71.54 C ATOM 245 C GLY A 15 -14.620 1.677 0.166 1.00 52.30 C ATOM 246 O GLY A 15 -15.228 2.741 0.278 1.00 4.32 O ATOM 0 H GLY A 15 -12.708 -0.036 -1.749 1.00 33.24 H new ATOM 0 HA2 GLY A 15 -14.923 1.643 -1.951 1.00 71.54 H new ATOM 0 HA3 GLY A 15 -14.882 0.057 -1.206 1.00 71.54 H new ATOM 250 N GLY A 16 -14.112 1.022 1.205 1.00 65.30 N ATOM 251 CA GLY A 16 -14.252 1.543 2.552 1.00 34.21 C ATOM 252 C GLY A 16 -14.676 0.478 3.544 1.00 13.12 C ATOM 253 O GLY A 16 -15.084 0.790 4.663 1.00 21.10 O ATOM 0 H GLY A 16 -13.606 0.139 1.138 1.00 65.30 H new ATOM 0 HA2 GLY A 16 -13.304 1.976 2.871 1.00 34.21 H new ATOM 0 HA3 GLY A 16 -14.986 2.349 2.552 1.00 34.21 H new TER 257 GLY A 16