USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=1 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 16 N VAL A 2 2.753 -2.433 -1.497 1.00 25.02 N ATOM 17 CA VAL A 2 3.649 -3.360 -2.177 1.00 44.33 C ATOM 18 C VAL A 2 5.085 -3.194 -1.690 1.00 52.24 C ATOM 19 O VAL A 2 5.920 -4.080 -1.873 1.00 53.20 O ATOM 20 CB VAL A 2 3.611 -3.158 -3.704 1.00 24.30 C ATOM 21 CG1 VAL A 2 4.601 -2.084 -4.127 1.00 12.52 C ATOM 22 CG2 VAL A 2 3.897 -4.469 -4.421 1.00 61.04 C ATOM 0 HA VAL A 2 3.302 -4.366 -1.941 1.00 44.33 H new ATOM 0 HB VAL A 2 2.611 -2.826 -3.984 1.00 24.30 H new ATOM 0 HG11 VAL A 2 4.559 -1.956 -5.209 1.00 12.52 H new ATOM 0 HG12 VAL A 2 4.346 -1.143 -3.640 1.00 12.52 H new ATOM 0 HG13 VAL A 2 5.608 -2.382 -3.836 1.00 12.52 H new ATOM 0 HG21 VAL A 2 3.866 -4.309 -5.499 1.00 61.04 H new ATOM 0 HG22 VAL A 2 4.885 -4.832 -4.136 1.00 61.04 H new ATOM 0 HG23 VAL A 2 3.145 -5.208 -4.143 1.00 61.04 H new ATOM 32 N ALA A 3 5.364 -2.053 -1.068 1.00 40.10 N ATOM 33 CA ALA A 3 6.698 -1.773 -0.551 1.00 41.42 C ATOM 34 C ALA A 3 7.212 -2.929 0.300 1.00 42.32 C ATOM 35 O ALA A 3 8.296 -3.459 0.053 1.00 64.52 O ATOM 36 CB ALA A 3 6.690 -0.483 0.257 1.00 2.23 C ATOM 0 H ALA A 3 4.685 -1.308 -0.910 1.00 40.10 H new ATOM 0 HA ALA A 3 7.372 -1.654 -1.399 1.00 41.42 H new ATOM 0 HB1 ALA A 3 7.692 -0.286 0.637 1.00 2.23 H new ATOM 0 HB2 ALA A 3 6.374 0.343 -0.380 1.00 2.23 H new ATOM 0 HB3 ALA A 3 5.998 -0.582 1.093 1.00 2.23 H new ATOM 42 N ARG A 4 6.429 -3.314 1.302 1.00 63.11 N ATOM 43 CA ARG A 4 6.808 -4.407 2.190 1.00 72.23 C ATOM 44 C ARG A 4 7.097 -5.677 1.396 1.00 0.45 C ATOM 45 O ARG A 4 7.822 -6.558 1.857 1.00 34.33 O ATOM 46 CB ARG A 4 5.698 -4.671 3.209 1.00 70.42 C ATOM 47 CG ARG A 4 4.524 -5.452 2.642 1.00 72.53 C ATOM 48 CD ARG A 4 3.290 -5.321 3.522 1.00 30.32 C ATOM 49 NE ARG A 4 2.357 -6.428 3.325 1.00 4.33 N ATOM 50 CZ ARG A 4 2.585 -7.666 3.752 1.00 60.43 C ATOM 51 NH1 ARG A 4 3.708 -7.953 4.395 1.00 0.14 N1+ ATOM 52 NH2 ARG A 4 1.687 -8.619 3.534 1.00 43.41 N1+ ATOM 0 H ARG A 4 5.529 -2.886 1.519 1.00 63.11 H new ATOM 0 HA ARG A 4 7.716 -4.115 2.718 1.00 72.23 H new ATOM 0 HB2 ARG A 4 6.115 -5.220 4.053 1.00 70.42 H new ATOM 0 HB3 ARG A 4 5.337 -3.718 3.595 1.00 70.42 H new ATOM 0 HG2 ARG A 4 4.297 -5.092 1.639 1.00 72.53 H new ATOM 0 HG3 ARG A 4 4.796 -6.503 2.549 1.00 72.53 H new ATOM 0 HD2 ARG A 4 3.593 -5.284 4.568 1.00 30.32 H new ATOM 0 HD3 ARG A 4 2.787 -4.379 3.303 1.00 30.32 H new ATOM 0 HE ARG A 4 1.483 -6.241 2.833 1.00 4.33 H new ATOM 0 HH11 ARG A 4 4.400 -7.223 4.563 1.00 0.14 H new ATOM 0 HH12 ARG A 4 3.880 -8.904 4.721 1.00 0.14 H new ATOM 0 HH21 ARG A 4 0.822 -8.401 3.039 1.00 43.41 H new ATOM 0 HH22 ARG A 4 1.862 -9.569 3.862 1.00 43.41 H new ATOM 66 N GLY A 5 6.524 -5.765 0.200 1.00 63.12 N ATOM 67 CA GLY A 5 6.732 -6.931 -0.639 1.00 33.12 C ATOM 68 C GLY A 5 7.696 -6.662 -1.777 1.00 24.15 C ATOM 69 O GLY A 5 7.950 -7.538 -2.605 1.00 34.44 O ATOM 0 H GLY A 5 5.919 -5.050 -0.203 1.00 63.12 H new ATOM 0 HA2 GLY A 5 7.114 -7.750 -0.029 1.00 33.12 H new ATOM 0 HA3 GLY A 5 5.775 -7.257 -1.047 1.00 33.12 H new ATOM 73 N TRP A 6 8.235 -5.450 -1.820 1.00 2.22 N ATOM 74 CA TRP A 6 9.177 -5.068 -2.866 1.00 1.33 C ATOM 75 C TRP A 6 10.539 -4.724 -2.274 1.00 32.12 C ATOM 76 O TRP A 6 11.463 -5.537 -2.300 1.00 71.33 O ATOM 77 CB TRP A 6 8.635 -3.877 -3.658 1.00 51.14 C ATOM 78 CG TRP A 6 9.620 -3.320 -4.640 1.00 42.44 C ATOM 79 CD1 TRP A 6 9.819 -2.003 -4.945 1.00 73.20 C ATOM 80 CD2 TRP A 6 10.540 -4.063 -5.448 1.00 73.14 C ATOM 81 NE1 TRP A 6 10.806 -1.883 -5.893 1.00 2.44 N ATOM 82 CE2 TRP A 6 11.265 -3.132 -6.218 1.00 63.11 C ATOM 83 CE3 TRP A 6 10.822 -5.423 -5.595 1.00 23.21 C ATOM 84 CZ2 TRP A 6 12.252 -3.521 -7.120 1.00 34.41 C ATOM 85 CZ3 TRP A 6 11.801 -5.808 -6.491 1.00 2.44 C ATOM 86 CH2 TRP A 6 12.507 -4.860 -7.242 1.00 64.54 C ATOM 0 H TRP A 6 8.036 -4.714 -1.143 1.00 2.22 H new ATOM 0 HA TRP A 6 9.299 -5.917 -3.538 1.00 1.33 H new ATOM 0 HB2 TRP A 6 7.735 -4.183 -4.191 1.00 51.14 H new ATOM 0 HB3 TRP A 6 8.341 -3.091 -2.963 1.00 51.14 H new ATOM 0 HD1 TRP A 6 9.279 -1.177 -4.505 1.00 73.20 H new ATOM 0 HE1 TRP A 6 11.143 -1.006 -6.290 1.00 2.44 H new ATOM 0 HE3 TRP A 6 10.284 -6.161 -5.018 1.00 23.21 H new ATOM 0 HZ2 TRP A 6 12.797 -2.792 -7.702 1.00 34.41 H new ATOM 0 HZ3 TRP A 6 12.025 -6.857 -6.614 1.00 2.44 H new ATOM 0 HH2 TRP A 6 13.269 -5.193 -7.932 1.00 64.54 H new ATOM 97 N LYS A 7 10.658 -3.513 -1.739 1.00 51.13 N ATOM 98 CA LYS A 7 11.907 -3.061 -1.139 1.00 20.22 C ATOM 99 C LYS A 7 11.721 -2.763 0.346 1.00 22.41 C ATOM 100 O LYS A 7 11.853 -3.651 1.188 1.00 20.52 O ATOM 101 CB LYS A 7 12.421 -1.813 -1.860 1.00 13.44 C ATOM 102 CG LYS A 7 12.954 -2.092 -3.255 1.00 32.22 C ATOM 103 CD LYS A 7 14.011 -3.184 -3.239 1.00 42.44 C ATOM 104 CE LYS A 7 14.745 -3.266 -4.569 1.00 10.35 C ATOM 105 NZ LYS A 7 16.216 -3.410 -4.382 1.00 41.12 N1+ ATOM 0 H LYS A 7 9.904 -2.827 -1.709 1.00 51.13 H new ATOM 0 HA LYS A 7 12.641 -3.861 -1.242 1.00 20.22 H new ATOM 0 HB2 LYS A 7 11.613 -1.084 -1.928 1.00 13.44 H new ATOM 0 HB3 LYS A 7 13.211 -1.358 -1.263 1.00 13.44 H new ATOM 0 HG2 LYS A 7 12.132 -2.389 -3.907 1.00 32.22 H new ATOM 0 HG3 LYS A 7 13.379 -1.179 -3.673 1.00 32.22 H new ATOM 0 HD2 LYS A 7 14.725 -2.989 -2.439 1.00 42.44 H new ATOM 0 HD3 LYS A 7 13.542 -4.143 -3.021 1.00 42.44 H new ATOM 0 HE2 LYS A 7 14.367 -4.113 -5.141 1.00 10.35 H new ATOM 0 HE3 LYS A 7 14.539 -2.369 -5.154 1.00 10.35 H new ATOM 0 HZ1 LYS A 7 16.681 -3.463 -5.311 1.00 41.12 H new ATOM 0 HZ2 LYS A 7 16.581 -2.589 -3.858 1.00 41.12 H new ATOM 0 HZ3 LYS A 7 16.414 -4.279 -3.846 1.00 41.12 H new ATOM 119 N ARG A 8 11.412 -1.509 0.659 1.00 73.03 N ATOM 120 CA ARG A 8 11.207 -1.095 2.041 1.00 3.42 C ATOM 121 C ARG A 8 9.809 -0.512 2.233 1.00 5.51 C ATOM 122 O ARG A 8 8.808 -1.213 2.088 1.00 15.12 O ATOM 123 CB ARG A 8 12.262 -0.063 2.449 1.00 22.42 C ATOM 124 CG ARG A 8 13.681 -0.608 2.441 1.00 21.42 C ATOM 125 CD ARG A 8 14.708 0.513 2.449 1.00 51.22 C ATOM 126 NE ARG A 8 15.467 0.551 3.695 1.00 0.32 N ATOM 127 CZ ARG A 8 16.335 1.509 3.998 1.00 43.31 C ATOM 128 NH1 ARG A 8 16.553 2.504 3.148 1.00 11.15 N1+ ATOM 129 NH2 ARG A 8 16.988 1.475 5.153 1.00 25.02 N1+ ATOM 0 H ARG A 8 11.298 -0.762 -0.026 1.00 73.03 H new ATOM 0 HA ARG A 8 11.305 -1.976 2.676 1.00 3.42 H new ATOM 0 HB2 ARG A 8 12.205 0.789 1.772 1.00 22.42 H new ATOM 0 HB3 ARG A 8 12.029 0.307 3.448 1.00 22.42 H new ATOM 0 HG2 ARG A 8 13.831 -1.247 3.311 1.00 21.42 H new ATOM 0 HG3 ARG A 8 13.828 -1.231 1.559 1.00 21.42 H new ATOM 0 HD2 ARG A 8 15.393 0.383 1.611 1.00 51.22 H new ATOM 0 HD3 ARG A 8 14.203 1.468 2.303 1.00 51.22 H new ATOM 0 HE ARG A 8 15.323 -0.200 4.370 1.00 0.32 H new ATOM 0 HH11 ARG A 8 16.053 2.534 2.259 1.00 11.15 H new ATOM 0 HH12 ARG A 8 17.220 3.239 3.383 1.00 11.15 H new ATOM 0 HH21 ARG A 8 16.823 0.712 5.810 1.00 25.02 H new ATOM 0 HH22 ARG A 8 17.654 2.212 5.384 1.00 25.02 H new ATOM 143 N LYS A 9 9.751 0.774 2.560 1.00 12.32 N ATOM 144 CA LYS A 9 8.478 1.453 2.771 1.00 30.14 C ATOM 145 C LYS A 9 8.345 2.660 1.848 1.00 53.12 C ATOM 146 O LYS A 9 7.298 2.871 1.234 1.00 44.11 O ATOM 147 CB LYS A 9 8.349 1.896 4.230 1.00 53.04 C ATOM 148 CG LYS A 9 8.318 0.742 5.217 1.00 61.33 C ATOM 149 CD LYS A 9 9.460 0.829 6.214 1.00 0.51 C ATOM 150 CE LYS A 9 9.340 -0.233 7.296 1.00 64.34 C ATOM 151 NZ LYS A 9 10.668 -0.791 7.676 1.00 73.34 N1+ ATOM 0 H LYS A 9 10.571 1.368 2.685 1.00 12.32 H new ATOM 0 HA LYS A 9 7.677 0.751 2.539 1.00 30.14 H new ATOM 0 HB2 LYS A 9 9.184 2.551 4.477 1.00 53.04 H new ATOM 0 HB3 LYS A 9 7.438 2.484 4.343 1.00 53.04 H new ATOM 0 HG2 LYS A 9 7.367 0.744 5.750 1.00 61.33 H new ATOM 0 HG3 LYS A 9 8.378 -0.202 4.676 1.00 61.33 H new ATOM 0 HD2 LYS A 9 10.410 0.712 5.692 1.00 0.51 H new ATOM 0 HD3 LYS A 9 9.469 1.818 6.673 1.00 0.51 H new ATOM 0 HE2 LYS A 9 8.862 0.197 8.176 1.00 64.34 H new ATOM 0 HE3 LYS A 9 8.695 -1.038 6.944 1.00 64.34 H new ATOM 0 HZ1 LYS A 9 10.543 -1.511 8.416 1.00 73.34 H new ATOM 0 HZ2 LYS A 9 11.114 -1.225 6.842 1.00 73.34 H new ATOM 0 HZ3 LYS A 9 11.275 -0.027 8.036 1.00 73.34 H new ATOM 165 N CYS A 10 9.411 3.447 1.754 1.00 14.03 N ATOM 166 CA CYS A 10 9.413 4.633 0.906 1.00 72.25 C ATOM 167 C CYS A 10 10.049 4.332 -0.448 1.00 22.42 C ATOM 168 O CYS A 10 9.396 4.373 -1.491 1.00 2.23 O ATOM 169 CB CYS A 10 10.163 5.775 1.592 1.00 54.35 C ATOM 170 SG CYS A 10 9.092 7.099 2.203 1.00 4.11 S ATOM 0 H CYS A 10 10.285 3.285 2.255 1.00 14.03 H new ATOM 0 HA CYS A 10 8.378 4.934 0.743 1.00 72.25 H new ATOM 0 HB2 CYS A 10 10.735 5.370 2.427 1.00 54.35 H new ATOM 0 HB3 CYS A 10 10.881 6.198 0.889 1.00 54.35 H new ATOM 0 HG CYS A 10 9.817 8.017 2.769 1.00 4.11 H new ATOM 176 N PRO A 11 11.354 4.023 -0.433 1.00 50.31 N ATOM 177 CA PRO A 11 12.107 3.710 -1.650 1.00 43.20 C ATOM 178 C PRO A 11 11.698 2.373 -2.257 1.00 61.15 C ATOM 179 O PRO A 11 12.390 1.367 -2.092 1.00 61.43 O ATOM 180 CB PRO A 11 13.558 3.656 -1.165 1.00 63.31 C ATOM 181 CG PRO A 11 13.462 3.314 0.281 1.00 3.21 C ATOM 182 CD PRO A 11 12.195 3.956 0.775 1.00 53.13 C ATOM 0 HA PRO A 11 11.933 4.444 -2.437 1.00 43.20 H new ATOM 0 HB2 PRO A 11 14.130 2.907 -1.712 1.00 63.31 H new ATOM 0 HB3 PRO A 11 14.061 4.612 -1.313 1.00 63.31 H new ATOM 0 HG2 PRO A 11 13.434 2.234 0.426 1.00 3.21 H new ATOM 0 HG3 PRO A 11 14.328 3.687 0.829 1.00 3.21 H new ATOM 0 HD2 PRO A 11 11.724 3.364 1.560 1.00 53.13 H new ATOM 0 HD3 PRO A 11 12.382 4.946 1.190 1.00 53.13 H new ATOM 190 N LEU A 12 10.571 2.369 -2.961 1.00 62.42 N ATOM 191 CA LEU A 12 10.070 1.154 -3.595 1.00 33.10 C ATOM 192 C LEU A 12 10.683 0.968 -4.979 1.00 51.42 C ATOM 193 O LEU A 12 11.826 0.531 -5.109 1.00 61.13 O ATOM 194 CB LEU A 12 8.545 1.203 -3.702 1.00 75.20 C ATOM 195 CG LEU A 12 7.770 0.832 -2.437 1.00 51.01 C ATOM 196 CD1 LEU A 12 7.791 1.982 -1.442 1.00 23.33 C ATOM 197 CD2 LEU A 12 6.339 0.448 -2.781 1.00 52.33 C ATOM 0 H LEU A 12 9.987 3.193 -3.107 1.00 62.42 H new ATOM 0 HA LEU A 12 10.358 0.305 -2.975 1.00 33.10 H new ATOM 0 HB2 LEU A 12 8.254 2.210 -4.000 1.00 75.20 H new ATOM 0 HB3 LEU A 12 8.235 0.532 -4.503 1.00 75.20 H new ATOM 0 HG LEU A 12 8.255 -0.029 -1.977 1.00 51.01 H new ATOM 0 HD11 LEU A 12 7.235 1.700 -0.548 1.00 23.33 H new ATOM 0 HD12 LEU A 12 8.822 2.210 -1.171 1.00 23.33 H new ATOM 0 HD13 LEU A 12 7.332 2.862 -1.893 1.00 23.33 H new ATOM 0 HD21 LEU A 12 5.803 0.187 -1.869 1.00 52.33 H new ATOM 0 HD22 LEU A 12 5.843 1.289 -3.265 1.00 52.33 H new ATOM 0 HD23 LEU A 12 6.344 -0.408 -3.456 1.00 52.33 H new ATOM 209 N PHE A 13 9.915 1.306 -6.010 1.00 22.32 N ATOM 210 CA PHE A 13 10.383 1.178 -7.386 1.00 1.21 C ATOM 211 C PHE A 13 10.955 2.499 -7.890 1.00 42.42 C ATOM 212 O PHE A 13 12.077 2.873 -7.552 1.00 14.31 O ATOM 213 CB PHE A 13 9.240 0.723 -8.295 1.00 63.14 C ATOM 214 CG PHE A 13 8.764 -0.672 -8.007 1.00 75.30 C ATOM 215 CD1 PHE A 13 7.734 -0.895 -7.107 1.00 11.23 C ATOM 216 CD2 PHE A 13 9.346 -1.761 -8.635 1.00 54.11 C ATOM 217 CE1 PHE A 13 7.293 -2.176 -6.839 1.00 21.23 C ATOM 218 CE2 PHE A 13 8.909 -3.046 -8.372 1.00 12.23 C ATOM 219 CZ PHE A 13 7.881 -3.253 -7.472 1.00 5.03 C ATOM 0 H PHE A 13 8.967 1.670 -5.919 1.00 22.32 H new ATOM 0 HA PHE A 13 11.174 0.429 -7.407 1.00 1.21 H new ATOM 0 HB2 PHE A 13 8.403 1.413 -8.187 1.00 63.14 H new ATOM 0 HB3 PHE A 13 9.568 0.780 -9.333 1.00 63.14 H new ATOM 0 HD1 PHE A 13 7.270 -0.056 -6.609 1.00 11.23 H new ATOM 0 HD2 PHE A 13 10.151 -1.604 -9.338 1.00 54.11 H new ATOM 0 HE1 PHE A 13 6.489 -2.335 -6.135 1.00 21.23 H new ATOM 0 HE2 PHE A 13 9.370 -3.887 -8.869 1.00 12.23 H new ATOM 0 HZ PHE A 13 7.538 -4.256 -7.264 1.00 5.03 H new ATOM 229 N GLY A 14 10.174 3.203 -8.705 1.00 35.22 N ATOM 230 CA GLY A 14 10.619 4.474 -9.244 1.00 75.24 C ATOM 231 C GLY A 14 9.668 5.608 -8.915 1.00 2.33 C ATOM 232 O GLY A 14 9.849 6.735 -9.378 1.00 31.13 O ATOM 0 H GLY A 14 9.241 2.915 -9.001 1.00 35.22 H new ATOM 0 HA2 GLY A 14 11.608 4.707 -8.849 1.00 75.24 H new ATOM 0 HA3 GLY A 14 10.720 4.391 -10.326 1.00 75.24 H new ATOM 236 N LYS A 15 8.651 5.312 -8.113 1.00 62.22 N ATOM 237 CA LYS A 15 7.667 6.314 -7.722 1.00 72.30 C ATOM 238 C LYS A 15 7.840 6.702 -6.256 1.00 40.23 C ATOM 239 O LYS A 15 8.915 7.133 -5.841 1.00 3.02 O ATOM 240 CB LYS A 15 6.250 5.787 -7.957 1.00 52.40 C ATOM 241 CG LYS A 15 6.009 4.407 -7.370 1.00 63.24 C ATOM 242 CD LYS A 15 6.354 3.311 -8.365 1.00 35.01 C ATOM 243 CE LYS A 15 5.129 2.864 -9.148 1.00 21.44 C ATOM 244 NZ LYS A 15 5.356 1.564 -9.839 1.00 41.33 N1+ ATOM 0 H LYS A 15 8.487 4.385 -7.721 1.00 62.22 H new ATOM 0 HA LYS A 15 7.824 7.201 -8.336 1.00 72.30 H new ATOM 0 HB2 LYS A 15 5.535 6.487 -7.524 1.00 52.40 H new ATOM 0 HB3 LYS A 15 6.056 5.755 -9.029 1.00 52.40 H new ATOM 0 HG2 LYS A 15 6.609 4.284 -6.469 1.00 63.24 H new ATOM 0 HG3 LYS A 15 4.965 4.314 -7.072 1.00 63.24 H new ATOM 0 HD2 LYS A 15 7.117 3.671 -9.055 1.00 35.01 H new ATOM 0 HD3 LYS A 15 6.780 2.459 -7.836 1.00 35.01 H new ATOM 0 HE2 LYS A 15 4.279 2.772 -8.472 1.00 21.44 H new ATOM 0 HE3 LYS A 15 4.870 3.626 -9.883 1.00 21.44 H new ATOM 0 HZ1 LYS A 15 4.498 1.294 -10.361 1.00 41.33 H new ATOM 0 HZ2 LYS A 15 6.151 1.658 -10.503 1.00 41.33 H new ATOM 0 HZ3 LYS A 15 5.578 0.831 -9.135 1.00 41.33 H new ATOM 258 N GLY A 16 6.773 6.547 -5.478 1.00 3.11 N ATOM 259 CA GLY A 16 6.829 6.884 -4.068 1.00 33.15 C ATOM 260 C GLY A 16 6.519 5.699 -3.175 1.00 35.34 C ATOM 261 O GLY A 16 7.161 5.505 -2.144 1.00 0.21 O ATOM 0 H GLY A 16 5.871 6.194 -5.799 1.00 3.11 H new ATOM 0 HA2 GLY A 16 7.821 7.266 -3.828 1.00 33.15 H new ATOM 0 HA3 GLY A 16 6.120 7.686 -3.861 1.00 33.15 H new ATOM 265 N GLY A 17 5.530 4.904 -3.572 1.00 31.24 N ATOM 266 CA GLY A 17 5.151 3.743 -2.788 1.00 11.01 C ATOM 267 C GLY A 17 4.916 4.079 -1.329 1.00 53.42 C ATOM 268 O GLY A 17 4.435 5.165 -1.005 1.00 60.01 O ATOM 0 H GLY A 17 4.985 5.043 -4.423 1.00 31.24 H new ATOM 0 HA2 GLY A 17 4.245 3.306 -3.207 1.00 11.01 H new ATOM 0 HA3 GLY A 17 5.933 2.988 -2.862 1.00 11.01 H new