USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 155:sc= -0.0664 (180deg=-1.13) USER MOD ----------------------------------------------------------------- ATOM 16 N VAL A 2 3.216 -2.015 -1.171 1.00 3.23 N ATOM 17 CA VAL A 2 4.044 -2.807 -2.073 1.00 24.25 C ATOM 18 C VAL A 2 5.493 -2.846 -1.598 1.00 52.13 C ATOM 19 O VAL A 2 6.253 -3.741 -1.965 1.00 21.10 O ATOM 20 CB VAL A 2 4.002 -2.248 -3.508 1.00 1.25 C ATOM 21 CG1 VAL A 2 4.989 -2.988 -4.399 1.00 64.23 C ATOM 22 CG2 VAL A 2 2.593 -2.337 -4.073 1.00 15.11 C ATOM 0 HA VAL A 2 3.637 -3.818 -2.071 1.00 24.25 H new ATOM 0 HB VAL A 2 4.292 -1.198 -3.478 1.00 1.25 H new ATOM 0 HG11 VAL A 2 4.945 -2.579 -5.409 1.00 64.23 H new ATOM 0 HG12 VAL A 2 5.997 -2.868 -4.003 1.00 64.23 H new ATOM 0 HG13 VAL A 2 4.733 -4.047 -4.425 1.00 64.23 H new ATOM 0 HG21 VAL A 2 2.582 -1.938 -5.087 1.00 15.11 H new ATOM 0 HG22 VAL A 2 2.273 -3.379 -4.090 1.00 15.11 H new ATOM 0 HG23 VAL A 2 1.913 -1.758 -3.448 1.00 15.11 H new ATOM 32 N ALA A 3 5.867 -1.870 -0.778 1.00 63.45 N ATOM 33 CA ALA A 3 7.223 -1.794 -0.249 1.00 43.15 C ATOM 34 C ALA A 3 7.563 -3.035 0.570 1.00 62.51 C ATOM 35 O ALA A 3 8.655 -3.589 0.451 1.00 25.14 O ATOM 36 CB ALA A 3 7.392 -0.540 0.595 1.00 23.33 C ATOM 0 H ALA A 3 5.250 -1.121 -0.465 1.00 63.45 H new ATOM 0 HA ALA A 3 7.913 -1.746 -1.092 1.00 43.15 H new ATOM 0 HB1 ALA A 3 8.410 -0.497 0.983 1.00 23.33 H new ATOM 0 HB2 ALA A 3 7.200 0.340 -0.019 1.00 23.33 H new ATOM 0 HB3 ALA A 3 6.687 -0.563 1.426 1.00 23.33 H new ATOM 42 N ARG A 4 6.621 -3.465 1.403 1.00 13.11 N ATOM 43 CA ARG A 4 6.822 -4.639 2.243 1.00 11.13 C ATOM 44 C ARG A 4 7.062 -5.882 1.392 1.00 3.23 C ATOM 45 O ARG A 4 7.569 -6.892 1.878 1.00 61.34 O ATOM 46 CB ARG A 4 5.610 -4.856 3.150 1.00 75.23 C ATOM 47 CG ARG A 4 5.638 -6.179 3.899 1.00 4.22 C ATOM 48 CD ARG A 4 4.850 -7.253 3.165 1.00 21.21 C ATOM 49 NE ARG A 4 3.861 -7.892 4.028 1.00 52.12 N ATOM 50 CZ ARG A 4 2.698 -7.336 4.351 1.00 1.23 C ATOM 51 NH1 ARG A 4 2.381 -6.136 3.885 1.00 51.51 N1+ ATOM 52 NH2 ARG A 4 1.851 -7.981 5.142 1.00 15.23 N1+ ATOM 0 H ARG A 4 5.711 -3.018 1.514 1.00 13.11 H new ATOM 0 HA ARG A 4 7.704 -4.466 2.860 1.00 11.13 H new ATOM 0 HB2 ARG A 4 5.556 -4.041 3.872 1.00 75.23 H new ATOM 0 HB3 ARG A 4 4.703 -4.809 2.547 1.00 75.23 H new ATOM 0 HG2 ARG A 4 6.670 -6.506 4.024 1.00 4.22 H new ATOM 0 HG3 ARG A 4 5.224 -6.041 4.898 1.00 4.22 H new ATOM 0 HD2 ARG A 4 4.348 -6.810 2.305 1.00 21.21 H new ATOM 0 HD3 ARG A 4 5.537 -8.007 2.780 1.00 21.21 H new ATOM 0 HE ARG A 4 4.074 -8.816 4.404 1.00 52.12 H new ATOM 0 HH11 ARG A 4 3.030 -5.637 3.277 1.00 51.51 H new ATOM 0 HH12 ARG A 4 1.488 -5.712 4.135 1.00 51.51 H new ATOM 0 HH21 ARG A 4 2.092 -8.904 5.503 1.00 15.23 H new ATOM 0 HH22 ARG A 4 0.958 -7.554 5.390 1.00 15.23 H new ATOM 66 N GLY A 5 6.695 -5.800 0.116 1.00 13.21 N ATOM 67 CA GLY A 5 6.878 -6.926 -0.782 1.00 24.04 C ATOM 68 C GLY A 5 7.840 -6.614 -1.911 1.00 42.40 C ATOM 69 O GLY A 5 8.060 -7.443 -2.794 1.00 3.31 O ATOM 0 H GLY A 5 6.275 -4.975 -0.311 1.00 13.21 H new ATOM 0 HA2 GLY A 5 7.250 -7.781 -0.217 1.00 24.04 H new ATOM 0 HA3 GLY A 5 5.913 -7.215 -1.199 1.00 24.04 H new ATOM 73 N TRP A 6 8.414 -5.417 -1.885 1.00 34.23 N ATOM 74 CA TRP A 6 9.355 -4.997 -2.917 1.00 44.35 C ATOM 75 C TRP A 6 10.720 -4.683 -2.313 1.00 61.22 C ATOM 76 O TRP A 6 11.659 -5.470 -2.432 1.00 52.03 O ATOM 77 CB TRP A 6 8.819 -3.772 -3.660 1.00 55.03 C ATOM 78 CG TRP A 6 9.829 -3.139 -4.567 1.00 14.03 C ATOM 79 CD1 TRP A 6 9.989 -1.804 -4.811 1.00 21.22 C ATOM 80 CD2 TRP A 6 10.817 -3.813 -5.354 1.00 41.22 C ATOM 81 NE1 TRP A 6 11.017 -1.609 -5.700 1.00 1.34 N ATOM 82 CE2 TRP A 6 11.542 -2.825 -6.048 1.00 25.12 C ATOM 83 CE3 TRP A 6 11.162 -5.155 -5.536 1.00 14.13 C ATOM 84 CZ2 TRP A 6 12.589 -3.139 -6.912 1.00 52.34 C ATOM 85 CZ3 TRP A 6 12.200 -5.464 -6.394 1.00 41.52 C ATOM 86 CH2 TRP A 6 12.904 -4.460 -7.072 1.00 43.34 C ATOM 0 H TRP A 6 8.244 -4.720 -1.160 1.00 34.23 H new ATOM 0 HA TRP A 6 9.470 -5.819 -3.624 1.00 44.35 H new ATOM 0 HB2 TRP A 6 7.948 -4.064 -4.246 1.00 55.03 H new ATOM 0 HB3 TRP A 6 8.481 -3.034 -2.933 1.00 55.03 H new ATOM 0 HD1 TRP A 6 9.394 -1.018 -4.370 1.00 21.22 H new ATOM 0 HE1 TRP A 6 11.338 -0.704 -6.045 1.00 1.34 H new ATOM 0 HE3 TRP A 6 10.627 -5.936 -5.016 1.00 14.13 H new ATOM 0 HZ2 TRP A 6 13.132 -2.367 -7.436 1.00 52.34 H new ATOM 0 HZ3 TRP A 6 12.474 -6.498 -6.545 1.00 41.52 H new ATOM 0 HH2 TRP A 6 13.712 -4.735 -7.734 1.00 43.34 H new ATOM 97 N LYS A 7 10.823 -3.528 -1.663 1.00 52.51 N ATOM 98 CA LYS A 7 12.072 -3.110 -1.038 1.00 40.34 C ATOM 99 C LYS A 7 11.919 -3.020 0.477 1.00 0.33 C ATOM 100 O LYS A 7 12.100 -4.008 1.188 1.00 33.21 O ATOM 101 CB LYS A 7 12.519 -1.759 -1.598 1.00 21.35 C ATOM 102 CG LYS A 7 13.067 -1.836 -3.012 1.00 44.10 C ATOM 103 CD LYS A 7 14.180 -2.864 -3.122 1.00 5.32 C ATOM 104 CE LYS A 7 14.910 -2.756 -4.454 1.00 62.33 C ATOM 105 NZ LYS A 7 16.253 -2.132 -4.300 1.00 25.14 N1+ ATOM 0 H LYS A 7 10.056 -2.865 -1.556 1.00 52.51 H new ATOM 0 HA LYS A 7 12.831 -3.859 -1.264 1.00 40.34 H new ATOM 0 HB2 LYS A 7 11.673 -1.071 -1.582 1.00 21.35 H new ATOM 0 HB3 LYS A 7 13.283 -1.339 -0.944 1.00 21.35 H new ATOM 0 HG2 LYS A 7 12.263 -2.093 -3.701 1.00 44.10 H new ATOM 0 HG3 LYS A 7 13.443 -0.858 -3.312 1.00 44.10 H new ATOM 0 HD2 LYS A 7 14.888 -2.724 -2.305 1.00 5.32 H new ATOM 0 HD3 LYS A 7 13.764 -3.866 -3.014 1.00 5.32 H new ATOM 0 HE2 LYS A 7 15.019 -3.749 -4.890 1.00 62.33 H new ATOM 0 HE3 LYS A 7 14.313 -2.166 -5.149 1.00 62.33 H new ATOM 0 HZ1 LYS A 7 16.718 -2.076 -5.228 1.00 25.14 H new ATOM 0 HZ2 LYS A 7 16.148 -1.175 -3.907 1.00 25.14 H new ATOM 0 HZ3 LYS A 7 16.832 -2.709 -3.657 1.00 25.14 H new ATOM 119 N ARG A 8 11.584 -1.829 0.962 1.00 73.24 N ATOM 120 CA ARG A 8 11.406 -1.611 2.393 1.00 30.01 C ATOM 121 C ARG A 8 10.002 -1.097 2.695 1.00 31.34 C ATOM 122 O ARG A 8 9.022 -1.836 2.588 1.00 24.42 O ATOM 123 CB ARG A 8 12.447 -0.617 2.911 1.00 70.54 C ATOM 124 CG ARG A 8 13.861 -1.170 2.931 1.00 45.32 C ATOM 125 CD ARG A 8 14.881 -0.108 2.552 1.00 24.52 C ATOM 126 NE ARG A 8 15.970 -0.656 1.747 1.00 22.40 N ATOM 127 CZ ARG A 8 16.958 -1.388 2.249 1.00 71.40 C ATOM 128 NH1 ARG A 8 16.994 -1.659 3.547 1.00 33.32 N1+ ATOM 129 NH2 ARG A 8 17.913 -1.851 1.452 1.00 72.24 N1+ ATOM 0 H ARG A 8 11.431 -1.001 0.386 1.00 73.24 H new ATOM 0 HA ARG A 8 11.541 -2.566 2.900 1.00 30.01 H new ATOM 0 HB2 ARG A 8 12.425 0.277 2.288 1.00 70.54 H new ATOM 0 HB3 ARG A 8 12.172 -0.309 3.920 1.00 70.54 H new ATOM 0 HG2 ARG A 8 14.088 -1.555 3.925 1.00 45.32 H new ATOM 0 HG3 ARG A 8 13.934 -2.009 2.239 1.00 45.32 H new ATOM 0 HD2 ARG A 8 14.385 0.689 1.997 1.00 24.52 H new ATOM 0 HD3 ARG A 8 15.290 0.341 3.457 1.00 24.52 H new ATOM 0 HE ARG A 8 15.972 -0.466 0.745 1.00 22.40 H new ATOM 0 HH11 ARG A 8 16.262 -1.305 4.162 1.00 33.32 H new ATOM 0 HH12 ARG A 8 17.754 -2.221 3.930 1.00 33.32 H new ATOM 0 HH21 ARG A 8 17.888 -1.645 0.453 1.00 72.24 H new ATOM 0 HH22 ARG A 8 18.672 -2.413 1.838 1.00 72.24 H new ATOM 143 N LYS A 9 9.910 0.174 3.072 1.00 41.35 N ATOM 144 CA LYS A 9 8.626 0.788 3.388 1.00 72.22 C ATOM 145 C LYS A 9 8.405 2.046 2.555 1.00 30.21 C ATOM 146 O LYS A 9 7.507 2.096 1.714 1.00 54.43 O ATOM 147 CB LYS A 9 8.555 1.132 4.878 1.00 54.04 C ATOM 148 CG LYS A 9 8.318 -0.075 5.769 1.00 40.13 C ATOM 149 CD LYS A 9 9.589 -0.497 6.487 1.00 12.02 C ATOM 150 CE LYS A 9 9.331 -1.645 7.451 1.00 55.11 C ATOM 151 NZ LYS A 9 9.477 -1.221 8.870 1.00 62.43 N1+ ATOM 0 H LYS A 9 10.710 0.799 3.166 1.00 41.35 H new ATOM 0 HA LYS A 9 7.840 0.072 3.148 1.00 72.22 H new ATOM 0 HB2 LYS A 9 9.485 1.616 5.176 1.00 54.04 H new ATOM 0 HB3 LYS A 9 7.755 1.854 5.038 1.00 54.04 H new ATOM 0 HG2 LYS A 9 7.546 0.159 6.502 1.00 40.13 H new ATOM 0 HG3 LYS A 9 7.946 -0.905 5.168 1.00 40.13 H new ATOM 0 HD2 LYS A 9 10.339 -0.797 5.755 1.00 12.02 H new ATOM 0 HD3 LYS A 9 9.999 0.353 7.033 1.00 12.02 H new ATOM 0 HE2 LYS A 9 8.326 -2.035 7.290 1.00 55.11 H new ATOM 0 HE3 LYS A 9 10.026 -2.458 7.242 1.00 55.11 H new ATOM 0 HZ1 LYS A 9 9.293 -2.032 9.495 1.00 62.43 H new ATOM 0 HZ2 LYS A 9 10.444 -0.872 9.030 1.00 62.43 H new ATOM 0 HZ3 LYS A 9 8.796 -0.463 9.077 1.00 62.43 H new ATOM 165 N CYS A 10 9.230 3.060 2.793 1.00 1.40 N ATOM 166 CA CYS A 10 9.125 4.319 2.063 1.00 63.23 C ATOM 167 C CYS A 10 9.557 4.143 0.611 1.00 21.03 C ATOM 168 O CYS A 10 8.787 4.368 -0.324 1.00 62.23 O ATOM 169 CB CYS A 10 9.978 5.394 2.735 1.00 24.42 C ATOM 170 SG CYS A 10 9.024 6.640 3.634 1.00 64.41 S ATOM 0 H CYS A 10 9.979 3.035 3.485 1.00 1.40 H new ATOM 0 HA CYS A 10 8.081 4.633 2.077 1.00 63.23 H new ATOM 0 HB2 CYS A 10 10.670 4.914 3.426 1.00 24.42 H new ATOM 0 HB3 CYS A 10 10.581 5.892 1.975 1.00 24.42 H new ATOM 0 HG CYS A 10 9.834 7.504 4.169 1.00 64.41 H new ATOM 176 N PRO A 11 10.819 3.733 0.414 1.00 25.24 N ATOM 177 CA PRO A 11 11.383 3.520 -0.922 1.00 2.35 C ATOM 178 C PRO A 11 10.777 2.307 -1.620 1.00 32.31 C ATOM 179 O PRO A 11 10.777 1.201 -1.077 1.00 3.00 O ATOM 180 CB PRO A 11 12.871 3.291 -0.646 1.00 55.51 C ATOM 181 CG PRO A 11 12.923 2.776 0.751 1.00 0.23 C ATOM 182 CD PRO A 11 11.793 3.448 1.481 1.00 74.11 C ATOM 0 HA PRO A 11 11.183 4.360 -1.588 1.00 2.35 H new ATOM 0 HB2 PRO A 11 13.298 2.575 -1.348 1.00 55.51 H new ATOM 0 HB3 PRO A 11 13.439 4.215 -0.748 1.00 55.51 H new ATOM 0 HG2 PRO A 11 12.811 1.692 0.772 1.00 0.23 H new ATOM 0 HG3 PRO A 11 13.881 3.007 1.217 1.00 0.23 H new ATOM 0 HD2 PRO A 11 11.370 2.801 2.249 1.00 74.11 H new ATOM 0 HD3 PRO A 11 12.122 4.360 1.979 1.00 74.11 H new ATOM 190 N LEU A 12 10.261 2.520 -2.825 1.00 30.41 N ATOM 191 CA LEU A 12 9.652 1.444 -3.598 1.00 1.23 C ATOM 192 C LEU A 12 10.355 1.273 -4.942 1.00 72.51 C ATOM 193 O LEU A 12 11.557 1.009 -4.996 1.00 34.54 O ATOM 194 CB LEU A 12 8.165 1.726 -3.819 1.00 4.21 C ATOM 195 CG LEU A 12 7.318 0.541 -4.282 1.00 51.32 C ATOM 196 CD1 LEU A 12 7.032 -0.397 -3.120 1.00 43.02 C ATOM 197 CD2 LEU A 12 6.019 1.025 -4.910 1.00 3.31 C ATOM 0 H LEU A 12 10.252 3.429 -3.288 1.00 30.41 H new ATOM 0 HA LEU A 12 9.759 0.518 -3.033 1.00 1.23 H new ATOM 0 HB2 LEU A 12 7.745 2.104 -2.887 1.00 4.21 H new ATOM 0 HB3 LEU A 12 8.073 2.523 -4.557 1.00 4.21 H new ATOM 0 HG LEU A 12 7.880 -0.009 -5.037 1.00 51.32 H new ATOM 0 HD11 LEU A 12 6.428 -1.235 -3.469 1.00 43.02 H new ATOM 0 HD12 LEU A 12 7.972 -0.771 -2.715 1.00 43.02 H new ATOM 0 HD13 LEU A 12 6.491 0.142 -2.342 1.00 43.02 H new ATOM 0 HD21 LEU A 12 5.429 0.167 -5.233 1.00 3.31 H new ATOM 0 HD22 LEU A 12 5.452 1.599 -4.177 1.00 3.31 H new ATOM 0 HD23 LEU A 12 6.244 1.656 -5.770 1.00 3.31 H new ATOM 209 N PHE A 13 9.598 1.426 -6.023 1.00 72.12 N ATOM 210 CA PHE A 13 10.148 1.290 -7.366 1.00 50.32 C ATOM 211 C PHE A 13 10.615 2.640 -7.902 1.00 61.12 C ATOM 212 O PHE A 13 11.584 3.215 -7.406 1.00 12.54 O ATOM 213 CB PHE A 13 9.104 0.689 -8.310 1.00 71.52 C ATOM 214 CG PHE A 13 8.813 -0.760 -8.038 1.00 65.45 C ATOM 215 CD1 PHE A 13 7.742 -1.127 -7.239 1.00 5.22 C ATOM 216 CD2 PHE A 13 9.612 -1.753 -8.579 1.00 51.14 C ATOM 217 CE1 PHE A 13 7.472 -2.459 -6.987 1.00 22.05 C ATOM 218 CE2 PHE A 13 9.347 -3.087 -8.331 1.00 50.33 C ATOM 219 CZ PHE A 13 8.276 -3.440 -7.533 1.00 0.11 C ATOM 0 H PHE A 13 8.602 1.644 -5.995 1.00 72.12 H new ATOM 0 HA PHE A 13 11.008 0.622 -7.313 1.00 50.32 H new ATOM 0 HB2 PHE A 13 8.179 1.259 -8.226 1.00 71.52 H new ATOM 0 HB3 PHE A 13 9.451 0.795 -9.338 1.00 71.52 H new ATOM 0 HD1 PHE A 13 7.111 -0.364 -6.808 1.00 5.22 H new ATOM 0 HD2 PHE A 13 10.452 -1.482 -9.202 1.00 51.14 H new ATOM 0 HE1 PHE A 13 6.633 -2.732 -6.364 1.00 22.05 H new ATOM 0 HE2 PHE A 13 9.977 -3.852 -8.761 1.00 50.33 H new ATOM 0 HZ PHE A 13 8.068 -4.481 -7.337 1.00 0.11 H new ATOM 229 N GLY A 14 9.920 3.141 -8.918 1.00 15.40 N ATOM 230 CA GLY A 14 10.279 4.418 -9.505 1.00 14.34 C ATOM 231 C GLY A 14 9.107 5.377 -9.568 1.00 33.31 C ATOM 232 O GLY A 14 9.130 6.351 -10.321 1.00 70.12 O ATOM 0 H GLY A 14 9.114 2.685 -9.345 1.00 15.40 H new ATOM 0 HA2 GLY A 14 11.083 4.869 -8.923 1.00 14.34 H new ATOM 0 HA3 GLY A 14 10.666 4.256 -10.511 1.00 14.34 H new ATOM 236 N LYS A 15 8.075 5.102 -8.776 1.00 64.13 N ATOM 237 CA LYS A 15 6.888 5.946 -8.744 1.00 71.43 C ATOM 238 C LYS A 15 6.724 6.603 -7.376 1.00 25.33 C ATOM 239 O LYS A 15 7.086 7.763 -7.188 1.00 62.50 O ATOM 240 CB LYS A 15 5.642 5.123 -9.077 1.00 51.41 C ATOM 241 CG LYS A 15 5.934 3.655 -9.335 1.00 13.32 C ATOM 242 CD LYS A 15 5.999 2.863 -8.040 1.00 5.51 C ATOM 243 CE LYS A 15 4.644 2.804 -7.354 1.00 73.54 C ATOM 244 NZ LYS A 15 4.066 1.432 -7.383 1.00 2.22 N1+ ATOM 0 H LYS A 15 8.038 4.300 -8.147 1.00 64.13 H new ATOM 0 HA LYS A 15 7.010 6.729 -9.492 1.00 71.43 H new ATOM 0 HB2 LYS A 15 4.932 5.204 -8.254 1.00 51.41 H new ATOM 0 HB3 LYS A 15 5.160 5.549 -9.957 1.00 51.41 H new ATOM 0 HG2 LYS A 15 5.161 3.237 -9.980 1.00 13.32 H new ATOM 0 HG3 LYS A 15 6.880 3.560 -9.869 1.00 13.32 H new ATOM 0 HD2 LYS A 15 6.347 1.851 -8.248 1.00 5.51 H new ATOM 0 HD3 LYS A 15 6.728 3.319 -7.370 1.00 5.51 H new ATOM 0 HE2 LYS A 15 4.746 3.133 -6.320 1.00 73.54 H new ATOM 0 HE3 LYS A 15 3.959 3.497 -7.843 1.00 73.54 H new ATOM 0 HZ1 LYS A 15 3.402 1.318 -6.591 1.00 2.22 H new ATOM 0 HZ2 LYS A 15 3.562 1.287 -8.281 1.00 2.22 H new ATOM 0 HZ3 LYS A 15 4.830 0.732 -7.298 1.00 2.22 H new ATOM 258 N GLY A 16 6.178 5.852 -6.425 1.00 71.25 N ATOM 259 CA GLY A 16 5.979 6.378 -5.087 1.00 70.42 C ATOM 260 C GLY A 16 6.662 5.538 -4.026 1.00 75.42 C ATOM 261 O GLY A 16 7.888 5.452 -3.986 1.00 24.30 O ATOM 0 H GLY A 16 5.870 4.889 -6.557 1.00 71.25 H new ATOM 0 HA2 GLY A 16 6.361 7.398 -5.040 1.00 70.42 H new ATOM 0 HA3 GLY A 16 4.911 6.428 -4.875 1.00 70.42 H new ATOM 265 N GLY A 17 5.864 4.916 -3.162 1.00 22.21 N ATOM 266 CA GLY A 17 6.417 4.089 -2.106 1.00 60.22 C ATOM 267 C GLY A 17 6.034 4.580 -0.723 1.00 24.44 C ATOM 268 O GLY A 17 6.380 5.696 -0.336 1.00 4.33 O ATOM 0 H GLY A 17 4.846 4.971 -3.175 1.00 22.21 H new ATOM 0 HA2 GLY A 17 6.070 3.063 -2.233 1.00 60.22 H new ATOM 0 HA3 GLY A 17 7.503 4.071 -2.194 1.00 60.22 H new