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+ -177:sc= -0.698 (180deg=-0.782) 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 -55:sc= 0.36 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 0.496 0.255 -4.616 1.00 33.42 N ATOM 2 CA VAL A 1 1.373 1.122 -5.393 1.00 12.22 C ATOM 3 C VAL A 1 1.639 2.433 -4.661 1.00 34.34 C ATOM 4 O VAL A 1 2.701 3.035 -4.811 1.00 22.01 O ATOM 5 CB VAL A 1 0.773 1.433 -6.777 1.00 34.32 C ATOM 6 CG1 VAL A 1 0.789 0.192 -7.657 1.00 2.12 C ATOM 7 CG2 VAL A 1 -0.641 1.976 -6.634 1.00 40.42 C ATOM 0 H1 VAL A 1 0.373 -0.650 -5.114 1.00 33.42 H new ATOM 0 H2 VAL A 1 0.918 0.081 -3.682 1.00 33.42 H new ATOM 0 H3 VAL A 1 -0.430 0.714 -4.498 1.00 33.42 H new ATOM 0 HA VAL A 1 2.312 0.585 -5.525 1.00 12.22 H new ATOM 0 HB VAL A 1 1.385 2.197 -7.256 1.00 34.32 H new ATOM 0 HG11 VAL A 1 0.361 0.431 -8.631 1.00 2.12 H new ATOM 0 HG12 VAL A 1 1.816 -0.150 -7.786 1.00 2.12 H new ATOM 0 HG13 VAL A 1 0.201 -0.596 -7.186 1.00 2.12 H new ATOM 0 HG21 VAL A 1 -1.050 2.190 -7.621 1.00 40.42 H new ATOM 0 HG22 VAL A 1 -1.266 1.236 -6.135 1.00 40.42 H new ATOM 0 HG23 VAL A 1 -0.621 2.892 -6.043 1.00 40.42 H new ATOM 17 N ALA A 2 0.666 2.869 -3.867 1.00 73.41 N ATOM 18 CA ALA A 2 0.795 4.107 -3.109 1.00 23.20 C ATOM 19 C ALA A 2 1.276 3.833 -1.688 1.00 63.31 C ATOM 20 O ALA A 2 0.620 4.209 -0.717 1.00 72.00 O ATOM 21 CB ALA A 2 -0.531 4.852 -3.085 1.00 1.13 C ATOM 0 H ALA A 2 -0.220 2.383 -3.732 1.00 73.41 H new ATOM 0 HA ALA A 2 1.540 4.730 -3.603 1.00 23.20 H new ATOM 0 HB1 ALA A 2 -0.420 5.775 -2.515 1.00 1.13 H new ATOM 0 HB2 ALA A 2 -0.833 5.089 -4.105 1.00 1.13 H new ATOM 0 HB3 ALA A 2 -1.291 4.226 -2.617 1.00 1.13 H new ATOM 27 N ARG A 3 2.425 3.175 -1.574 1.00 24.31 N ATOM 28 CA ARG A 3 2.993 2.849 -0.271 1.00 72.31 C ATOM 29 C ARG A 3 3.131 4.101 0.590 1.00 25.42 C ATOM 30 O ARG A 3 2.352 4.318 1.517 1.00 4.12 O ATOM 31 CB ARG A 3 4.358 2.178 -0.439 1.00 13.41 C ATOM 32 CG ARG A 3 4.276 0.754 -0.964 1.00 4.33 C ATOM 33 CD ARG A 3 3.516 -0.150 -0.006 1.00 5.11 C ATOM 34 NE ARG A 3 3.967 -1.537 -0.088 1.00 41.45 N ATOM 35 CZ ARG A 3 3.244 -2.570 0.329 1.00 64.23 C ATOM 36 NH1 ARG A 3 2.043 -2.374 0.854 1.00 21.44 N ATOM 37 NH2 ARG A 3 3.723 -3.803 0.220 1.00 41.01 N ATOM 0 H ARG A 3 2.981 2.857 -2.368 1.00 24.31 H new ATOM 0 HA ARG A 3 2.316 2.157 0.230 1.00 72.31 H new ATOM 0 HB2 ARG A 3 4.965 2.773 -1.121 1.00 13.41 H new ATOM 0 HB3 ARG A 3 4.872 2.173 0.522 1.00 13.41 H new ATOM 0 HG2 ARG A 3 3.784 0.751 -1.936 1.00 4.33 H new ATOM 0 HG3 ARG A 3 5.282 0.362 -1.115 1.00 4.33 H new ATOM 0 HD2 ARG A 3 3.644 0.213 1.014 1.00 5.11 H new ATOM 0 HD3 ARG A 3 2.450 -0.101 -0.230 1.00 5.11 H new ATOM 0 HE ARG A 3 4.887 -1.722 -0.487 1.00 41.45 H new ATOM 0 HH11 ARG A 3 1.672 -1.428 0.939 1.00 21.44 H new ATOM 0 HH12 ARG A 3 1.490 -3.169 1.173 1.00 21.44 H new ATOM 0 HH21 ARG A 3 4.647 -3.957 -0.184 1.00 41.01 H new ATOM 0 HH22 ARG A 3 3.167 -4.596 0.540 1.00 41.01 H new ATOM 51 N GLY A 4 4.130 4.921 0.277 1.00 60.11 N ATOM 52 CA GLY A 4 4.353 6.140 1.032 1.00 41.12 C ATOM 53 C GLY A 4 3.574 7.316 0.477 1.00 42.20 C ATOM 54 O GLY A 4 4.148 8.364 0.179 1.00 31.22 O ATOM 0 H GLY A 4 4.788 4.763 -0.486 1.00 60.11 H new ATOM 0 HA2 GLY A 4 4.068 5.977 2.071 1.00 41.12 H new ATOM 0 HA3 GLY A 4 5.417 6.378 1.027 1.00 41.12 H new ATOM 58 N TRP A 5 2.265 7.143 0.336 1.00 21.03 N ATOM 59 CA TRP A 5 1.407 8.199 -0.189 1.00 33.14 C ATOM 60 C TRP A 5 0.338 8.587 0.827 1.00 4.44 C ATOM 61 O TRP A 5 -0.778 8.955 0.460 1.00 21.33 O ATOM 62 CB TRP A 5 0.747 7.747 -1.493 1.00 5.31 C ATOM 63 CG TRP A 5 0.867 8.752 -2.598 1.00 44.51 C ATOM 64 CD1 TRP A 5 1.947 8.952 -3.411 1.00 75.21 C ATOM 65 CD2 TRP A 5 -0.127 9.696 -3.010 1.00 13.42 C ATOM 66 NE1 TRP A 5 1.683 9.963 -4.303 1.00 75.24 N ATOM 67 CE2 TRP A 5 0.417 10.435 -4.079 1.00 13.45 C ATOM 68 CE3 TRP A 5 -1.425 9.988 -2.581 1.00 70.22 C ATOM 69 CZ2 TRP A 5 -0.293 11.446 -4.721 1.00 42.43 C ATOM 70 CZ3 TRP A 5 -2.128 10.992 -3.220 1.00 22.40 C ATOM 71 CH2 TRP A 5 -1.561 11.711 -4.281 1.00 32.41 C ATOM 0 H TRP A 5 1.775 6.282 0.578 1.00 21.03 H new ATOM 0 HA TRP A 5 2.028 9.072 -0.387 1.00 33.14 H new ATOM 0 HB2 TRP A 5 1.199 6.808 -1.814 1.00 5.31 H new ATOM 0 HB3 TRP A 5 -0.308 7.546 -1.307 1.00 5.31 H new ATOM 0 HD1 TRP A 5 2.872 8.397 -3.360 1.00 75.21 H new ATOM 0 HE1 TRP A 5 2.326 10.306 -5.017 1.00 75.24 H new ATOM 0 HE3 TRP A 5 -1.871 9.439 -1.765 1.00 70.22 H new ATOM 0 HZ2 TRP A 5 0.142 12.002 -5.538 1.00 42.43 H new ATOM 0 HZ3 TRP A 5 -3.131 11.226 -2.896 1.00 22.40 H new ATOM 0 HH2 TRP A 5 -2.136 12.489 -4.761 1.00 32.41 H new ATOM 82 N LYS A 6 0.687 8.505 2.107 1.00 71.41 N ATOM 83 CA LYS A 6 -0.241 8.849 3.177 1.00 15.02 C ATOM 84 C LYS A 6 -0.384 10.362 3.308 1.00 2.10 C ATOM 85 O LYS A 6 -1.382 10.940 2.878 1.00 0.53 O ATOM 86 CB LYS A 6 0.235 8.254 4.504 1.00 14.24 C ATOM 87 CG LYS A 6 0.185 6.737 4.543 1.00 24.42 C ATOM 88 CD LYS A 6 1.222 6.169 5.499 1.00 50.34 C ATOM 89 CE LYS A 6 0.959 6.608 6.931 1.00 40.21 C ATOM 90 NZ LYS A 6 1.614 5.705 7.917 1.00 72.40 N ATOM 0 H LYS A 6 1.607 8.203 2.428 1.00 71.41 H new ATOM 0 HA LYS A 6 -1.216 8.430 2.927 1.00 15.02 H new ATOM 0 HB2 LYS A 6 1.258 8.580 4.693 1.00 14.24 H new ATOM 0 HB3 LYS A 6 -0.380 8.650 5.312 1.00 14.24 H new ATOM 0 HG2 LYS A 6 -0.810 6.413 4.849 1.00 24.42 H new ATOM 0 HG3 LYS A 6 0.356 6.341 3.542 1.00 24.42 H new ATOM 0 HD2 LYS A 6 1.212 5.080 5.443 1.00 50.34 H new ATOM 0 HD3 LYS A 6 2.217 6.495 5.194 1.00 50.34 H new ATOM 0 HE2 LYS A 6 1.324 7.625 7.072 1.00 40.21 H new ATOM 0 HE3 LYS A 6 -0.115 6.627 7.114 1.00 40.21 H new ATOM 0 HZ1 LYS A 6 1.411 6.038 8.881 1.00 72.40 H new ATOM 0 HZ2 LYS A 6 1.247 4.739 7.800 1.00 72.40 H new ATOM 0 HZ3 LYS A 6 2.642 5.706 7.760 1.00 72.40 H new ATOM 104 N ARG A 7 0.621 10.997 3.903 1.00 50.15 N ATOM 105 CA ARG A 7 0.607 12.443 4.089 1.00 22.02 C ATOM 106 C ARG A 7 1.805 13.091 3.401 1.00 10.42 C ATOM 107 O ARG A 7 1.672 13.693 2.336 1.00 51.55 O ATOM 108 CB ARG A 7 0.614 12.786 5.580 1.00 45.21 C ATOM 109 CG ARG A 7 1.223 11.700 6.452 1.00 1.30 C ATOM 110 CD ARG A 7 0.181 10.678 6.877 1.00 33.13 C ATOM 111 NE ARG A 7 -0.264 10.889 8.252 1.00 24.24 N ATOM 112 CZ ARG A 7 -0.852 9.951 8.987 1.00 51.24 C ATOM 113 NH1 ARG A 7 -1.065 8.745 8.480 1.00 34.40 N ATOM 114 NH2 ARG A 7 -1.228 10.219 10.231 1.00 50.45 N ATOM 0 H ARG A 7 1.454 10.533 4.264 1.00 50.15 H new ATOM 0 HA ARG A 7 -0.305 12.834 3.637 1.00 22.02 H new ATOM 0 HB2 ARG A 7 1.168 13.713 5.728 1.00 45.21 H new ATOM 0 HB3 ARG A 7 -0.409 12.971 5.906 1.00 45.21 H new ATOM 0 HG2 ARG A 7 2.023 11.200 5.907 1.00 1.30 H new ATOM 0 HG3 ARG A 7 1.673 12.151 7.336 1.00 1.30 H new ATOM 0 HD2 ARG A 7 -0.676 10.734 6.206 1.00 33.13 H new ATOM 0 HD3 ARG A 7 0.597 9.675 6.780 1.00 33.13 H new ATOM 0 HE ARG A 7 -0.115 11.807 8.671 1.00 24.24 H new ATOM 0 HH11 ARG A 7 -0.777 8.536 7.524 1.00 34.40 H new ATOM 0 HH12 ARG A 7 -1.516 8.026 9.046 1.00 34.40 H new ATOM 0 HH21 ARG A 7 -1.066 11.146 10.624 1.00 50.45 H new ATOM 0 HH22 ARG A 7 -1.679 9.498 10.794 1.00 50.45 H new ATOM 128 N LYS A 8 2.975 12.965 4.018 1.00 30.30 N ATOM 129 CA LYS A 8 4.197 13.537 3.466 1.00 23.12 C ATOM 130 C LYS A 8 5.238 12.452 3.208 1.00 74.34 C ATOM 131 O LYS A 8 6.411 12.746 2.976 1.00 51.10 O ATOM 132 CB LYS A 8 4.768 14.589 4.420 1.00 63.30 C ATOM 133 CG LYS A 8 4.983 14.076 5.833 1.00 32.44 C ATOM 134 CD LYS A 8 3.734 14.244 6.683 1.00 23.50 C ATOM 135 CE LYS A 8 3.983 15.171 7.862 1.00 3.52 C ATOM 136 NZ LYS A 8 2.893 15.089 8.873 1.00 54.02 N ATOM 0 H LYS A 8 3.103 12.471 4.901 1.00 30.30 H new ATOM 0 HA LYS A 8 3.949 14.012 2.516 1.00 23.12 H new ATOM 0 HB2 LYS A 8 5.718 14.948 4.025 1.00 63.30 H new ATOM 0 HB3 LYS A 8 4.092 15.444 4.452 1.00 63.30 H new ATOM 0 HG2 LYS A 8 5.263 13.023 5.800 1.00 32.44 H new ATOM 0 HG3 LYS A 8 5.813 14.612 6.294 1.00 32.44 H new ATOM 0 HD2 LYS A 8 2.926 14.643 6.070 1.00 23.50 H new ATOM 0 HD3 LYS A 8 3.407 13.270 7.047 1.00 23.50 H new ATOM 0 HE2 LYS A 8 4.933 14.915 8.331 1.00 3.52 H new ATOM 0 HE3 LYS A 8 4.070 16.197 7.505 1.00 3.52 H new ATOM 0 HZ1 LYS A 8 3.101 15.736 9.660 1.00 54.02 H new ATOM 0 HZ2 LYS A 8 1.990 15.358 8.433 1.00 54.02 H new ATOM 0 HZ3 LYS A 8 2.826 14.116 9.233 1.00 54.02 H new ATOM 150 N CYS A 9 4.800 11.198 3.247 1.00 3.12 N ATOM 151 CA CYS A 9 5.694 10.069 3.016 1.00 22.12 C ATOM 152 C CYS A 9 6.490 10.260 1.729 1.00 32.40 C ATOM 153 O CYS A 9 5.956 10.177 0.622 1.00 24.45 O ATOM 154 CB CYS A 9 4.897 8.766 2.949 1.00 75.32 C ATOM 155 SG CYS A 9 4.454 8.086 4.565 1.00 2.50 S ATOM 0 H CYS A 9 3.832 10.938 3.436 1.00 3.12 H new ATOM 0 HA CYS A 9 6.394 10.015 3.850 1.00 22.12 H new ATOM 0 HB2 CYS A 9 3.985 8.940 2.378 1.00 75.32 H new ATOM 0 HB3 CYS A 9 5.479 8.024 2.402 1.00 75.32 H new ATOM 0 HG CYS A 9 5.527 7.943 5.285 1.00 2.50 H new ATOM 161 N PRO A 10 7.797 10.523 1.875 1.00 52.24 N ATOM 162 CA PRO A 10 8.694 10.733 0.734 1.00 31.32 C ATOM 163 C PRO A 10 8.940 9.450 -0.053 1.00 1.11 C ATOM 164 O PRO A 10 8.839 9.434 -1.280 1.00 75.43 O ATOM 165 CB PRO A 10 9.991 11.216 1.387 1.00 11.54 C ATOM 166 CG PRO A 10 9.950 10.659 2.768 1.00 4.14 C ATOM 167 CD PRO A 10 8.500 10.637 3.164 1.00 73.45 C ATOM 0 HA PRO A 10 8.277 11.435 0.011 1.00 31.32 H new ATOM 0 HB2 PRO A 10 10.865 10.860 0.842 1.00 11.54 H new ATOM 0 HB3 PRO A 10 10.046 12.305 1.401 1.00 11.54 H new ATOM 0 HG2 PRO A 10 10.377 9.657 2.797 1.00 4.14 H new ATOM 0 HG3 PRO A 10 10.532 11.274 3.454 1.00 4.14 H new ATOM 0 HD2 PRO A 10 8.275 9.796 3.820 1.00 73.45 H new ATOM 0 HD3 PRO A 10 8.215 11.543 3.698 1.00 73.45 H new ATOM 175 N LEU A 11 9.264 8.377 0.660 1.00 34.11 N ATOM 176 CA LEU A 11 9.524 7.088 0.028 1.00 51.22 C ATOM 177 C LEU A 11 8.549 6.028 0.531 1.00 43.22 C ATOM 178 O LEU A 11 7.617 5.642 -0.175 1.00 1.02 O ATOM 179 CB LEU A 11 10.962 6.645 0.301 1.00 44.43 C ATOM 180 CG LEU A 11 11.974 6.930 -0.810 1.00 5.45 C ATOM 181 CD1 LEU A 11 13.329 7.287 -0.218 1.00 65.40 C ATOM 182 CD2 LEU A 11 12.095 5.733 -1.741 1.00 42.43 C ATOM 0 H LEU A 11 9.353 8.374 1.676 1.00 34.11 H new ATOM 0 HA LEU A 11 9.384 7.203 -1.047 1.00 51.22 H new ATOM 0 HB2 LEU A 11 11.305 7.135 1.212 1.00 44.43 H new ATOM 0 HB3 LEU A 11 10.960 5.573 0.497 1.00 44.43 H new ATOM 0 HG LEU A 11 11.618 7.781 -1.390 1.00 5.45 H new ATOM 0 HD11 LEU A 11 14.037 7.487 -1.023 1.00 65.40 H new ATOM 0 HD12 LEU A 11 13.231 8.175 0.407 1.00 65.40 H new ATOM 0 HD13 LEU A 11 13.692 6.456 0.387 1.00 65.40 H new ATOM 0 HD21 LEU A 11 12.819 5.954 -2.525 1.00 42.43 H new ATOM 0 HD22 LEU A 11 12.428 4.863 -1.174 1.00 42.43 H new ATOM 0 HD23 LEU A 11 11.125 5.523 -2.192 1.00 42.43 H new ATOM 194 N PHE A 12 8.770 5.563 1.756 1.00 72.31 N ATOM 195 CA PHE A 12 7.910 4.548 2.354 1.00 4.04 C ATOM 196 C PHE A 12 7.213 5.091 3.598 1.00 32.12 C ATOM 197 O PHE A 12 6.022 5.398 3.571 1.00 33.32 O ATOM 198 CB PHE A 12 8.727 3.306 2.715 1.00 23.34 C ATOM 199 CG PHE A 12 8.754 2.269 1.629 1.00 75.10 C ATOM 200 CD1 PHE A 12 7.639 1.488 1.372 1.00 75.34 C ATOM 201 CD2 PHE A 12 9.893 2.075 0.865 1.00 4.15 C ATOM 202 CE1 PHE A 12 7.659 0.533 0.372 1.00 21.03 C ATOM 203 CE2 PHE A 12 9.920 1.122 -0.135 1.00 52.33 C ATOM 204 CZ PHE A 12 8.802 0.349 -0.381 1.00 53.44 C ATOM 0 H PHE A 12 9.536 5.872 2.354 1.00 72.31 H new ATOM 0 HA PHE A 12 7.149 4.274 1.623 1.00 4.04 H new ATOM 0 HB2 PHE A 12 9.749 3.607 2.944 1.00 23.34 H new ATOM 0 HB3 PHE A 12 8.315 2.861 3.621 1.00 23.34 H new ATOM 0 HD1 PHE A 12 6.744 1.627 1.960 1.00 75.34 H new ATOM 0 HD2 PHE A 12 10.770 2.676 1.053 1.00 4.15 H new ATOM 0 HE1 PHE A 12 6.782 -0.068 0.180 1.00 21.03 H new ATOM 0 HE2 PHE A 12 10.814 0.982 -0.724 1.00 52.33 H new ATOM 0 HZ PHE A 12 8.822 -0.398 -1.161 1.00 53.44 H new ATOM 214 N GLY A 13 7.965 5.206 4.689 1.00 52.03 N ATOM 215 CA GLY A 13 7.403 5.711 5.928 1.00 74.14 C ATOM 216 C GLY A 13 7.871 7.117 6.247 1.00 62.34 C ATOM 217 O GLY A 13 7.474 8.077 5.586 1.00 31.12 O ATOM 0 H GLY A 13 8.953 4.958 4.737 1.00 52.03 H new ATOM 0 HA2 GLY A 13 6.315 5.700 5.861 1.00 74.14 H new ATOM 0 HA3 GLY A 13 7.678 5.045 6.746 1.00 74.14 H new ATOM 221 N LYS A 14 8.718 7.240 7.263 1.00 12.02 N ATOM 222 CA LYS A 14 9.242 8.539 7.670 1.00 34.51 C ATOM 223 C LYS A 14 10.762 8.575 7.547 1.00 55.15 C ATOM 224 O LYS A 14 11.346 9.621 7.266 1.00 22.50 O ATOM 225 CB LYS A 14 8.829 8.849 9.111 1.00 52.44 C ATOM 226 CG LYS A 14 9.458 7.924 10.137 1.00 64.50 C ATOM 227 CD LYS A 14 10.585 8.610 10.890 1.00 4.12 C ATOM 228 CE LYS A 14 10.089 9.242 12.182 1.00 72.14 C ATOM 229 NZ LYS A 14 11.185 9.927 12.921 1.00 30.33 N ATOM 0 H LYS A 14 9.057 6.456 7.820 1.00 12.02 H new ATOM 0 HA LYS A 14 8.823 9.296 7.007 1.00 34.51 H new ATOM 0 HB2 LYS A 14 9.103 9.878 9.345 1.00 52.44 H new ATOM 0 HB3 LYS A 14 7.744 8.782 9.191 1.00 52.44 H new ATOM 0 HG2 LYS A 14 8.697 7.591 10.843 1.00 64.50 H new ATOM 0 HG3 LYS A 14 9.841 7.034 9.639 1.00 64.50 H new ATOM 0 HD2 LYS A 14 11.367 7.885 11.115 1.00 4.12 H new ATOM 0 HD3 LYS A 14 11.033 9.376 10.257 1.00 4.12 H new ATOM 0 HE2 LYS A 14 9.300 9.959 11.956 1.00 72.14 H new ATOM 0 HE3 LYS A 14 9.648 8.473 12.817 1.00 72.14 H new ATOM 0 HZ1 LYS A 14 10.806 10.344 13.795 1.00 30.33 H new ATOM 0 HZ2 LYS A 14 11.927 9.238 13.159 1.00 30.33 H new ATOM 0 HZ3 LYS A 14 11.589 10.678 12.325 1.00 30.33 H new ATOM 243 N GLY A 15 11.396 7.425 7.757 1.00 51.53 N ATOM 244 CA GLY A 15 12.842 7.348 7.663 1.00 50.32 C ATOM 245 C GLY A 15 13.308 6.801 6.328 1.00 0.41 C ATOM 246 O GLY A 15 14.118 5.877 6.277 1.00 44.32 O ATOM 0 H GLY A 15 10.934 6.546 7.990 1.00 51.53 H new ATOM 0 HA2 GLY A 15 13.266 8.341 7.813 1.00 50.32 H new ATOM 0 HA3 GLY A 15 13.222 6.714 8.464 1.00 50.32 H new ATOM 250 N GLY A 16 12.793 7.373 5.244 1.00 61.15 N ATOM 251 CA GLY A 16 13.172 6.923 3.917 1.00 73.50 C ATOM 252 C GLY A 16 14.419 7.615 3.404 1.00 72.43 C ATOM 253 O GLY A 16 14.909 8.562 4.019 1.00 71.52 O ATOM 0 H GLY A 16 12.120 8.140 5.261 1.00 61.15 H new ATOM 0 HA2 GLY A 16 13.340 5.846 3.936 1.00 73.50 H new ATOM 0 HA3 GLY A 16 12.349 7.105 3.226 1.00 73.50 H new TER 257 GLY A 16