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+ 172:sc= -0.465 (180deg=-0.525) 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= -0.183 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.577 0.648 -5.274 1.00 43.34 N ATOM 2 CA VAL A 1 2.820 0.439 -4.046 1.00 62.10 C ATOM 3 C VAL A 1 2.570 1.758 -3.323 1.00 73.44 C ATOM 4 O VAL A 1 3.096 2.800 -3.712 1.00 71.11 O ATOM 5 CB VAL A 1 3.552 -0.525 -3.093 1.00 71.02 C ATOM 6 CG1 VAL A 1 3.605 -1.925 -3.687 1.00 2.44 C ATOM 7 CG2 VAL A 1 4.951 -0.012 -2.789 1.00 25.42 C ATOM 0 H1 VAL A 1 3.850 -0.272 -5.675 1.00 43.34 H new ATOM 0 H2 VAL A 1 2.990 1.164 -5.960 1.00 43.34 H new ATOM 0 H3 VAL A 1 4.432 1.201 -5.065 1.00 43.34 H new ATOM 0 HA VAL A 1 1.865 -0.001 -4.334 1.00 62.10 H new ATOM 0 HB VAL A 1 2.997 -0.575 -2.156 1.00 71.02 H new ATOM 0 HG11 VAL A 1 4.126 -2.592 -3.000 1.00 2.44 H new ATOM 0 HG12 VAL A 1 2.591 -2.290 -3.849 1.00 2.44 H new ATOM 0 HG13 VAL A 1 4.137 -1.897 -4.638 1.00 2.44 H new ATOM 0 HG21 VAL A 1 5.454 -0.705 -2.114 1.00 25.42 H new ATOM 0 HG22 VAL A 1 5.519 0.068 -3.716 1.00 25.42 H new ATOM 0 HG23 VAL A 1 4.885 0.969 -2.318 1.00 25.42 H new ATOM 17 N ALA A 2 1.763 1.704 -2.269 1.00 14.12 N ATOM 18 CA ALA A 2 1.444 2.894 -1.490 1.00 10.04 C ATOM 19 C ALA A 2 1.972 2.774 -0.064 1.00 12.21 C ATOM 20 O ALA A 2 1.207 2.838 0.899 1.00 73.45 O ATOM 21 CB ALA A 2 -0.059 3.132 -1.480 1.00 22.31 C ATOM 0 H ALA A 2 1.318 0.849 -1.935 1.00 14.12 H new ATOM 0 HA ALA A 2 1.932 3.747 -1.960 1.00 10.04 H new ATOM 0 HB1 ALA A 2 -0.282 4.024 -0.895 1.00 22.31 H new ATOM 0 HB2 ALA A 2 -0.412 3.271 -2.502 1.00 22.31 H new ATOM 0 HB3 ALA A 2 -0.561 2.272 -1.036 1.00 22.31 H new ATOM 27 N ARG A 3 3.283 2.600 0.064 1.00 41.10 N ATOM 28 CA ARG A 3 3.912 2.469 1.373 1.00 44.44 C ATOM 29 C ARG A 3 3.511 3.623 2.287 1.00 51.44 C ATOM 30 O ARG A 3 2.695 3.456 3.192 1.00 4.45 O ATOM 31 CB ARG A 3 5.435 2.425 1.228 1.00 53.31 C ATOM 32 CG ARG A 3 5.957 1.104 0.688 1.00 21.11 C ATOM 33 CD ARG A 3 6.143 0.083 1.799 1.00 31.43 C ATOM 34 NE ARG A 3 6.922 -1.071 1.358 1.00 74.24 N ATOM 35 CZ ARG A 3 7.345 -2.029 2.175 1.00 2.54 C ATOM 36 NH1 ARG A 3 7.066 -1.970 3.470 1.00 23.42 N ATOM 37 NH2 ARG A 3 8.049 -3.047 1.698 1.00 21.10 N ATOM 0 H ARG A 3 3.930 2.546 -0.722 1.00 41.10 H new ATOM 0 HA ARG A 3 3.569 1.537 1.822 1.00 44.44 H new ATOM 0 HB2 ARG A 3 5.752 3.230 0.565 1.00 53.31 H new ATOM 0 HB3 ARG A 3 5.890 2.616 2.200 1.00 53.31 H new ATOM 0 HG2 ARG A 3 5.261 0.713 -0.054 1.00 21.11 H new ATOM 0 HG3 ARG A 3 6.907 1.267 0.180 1.00 21.11 H new ATOM 0 HD2 ARG A 3 6.642 0.555 2.645 1.00 31.43 H new ATOM 0 HD3 ARG A 3 5.167 -0.252 2.151 1.00 31.43 H new ATOM 0 HE ARG A 3 7.154 -1.145 0.368 1.00 74.24 H new ATOM 0 HH11 ARG A 3 6.526 -1.188 3.840 1.00 23.42 H new ATOM 0 HH12 ARG A 3 7.392 -2.707 4.096 1.00 23.42 H new ATOM 0 HH21 ARG A 3 8.266 -3.095 0.703 1.00 21.10 H new ATOM 0 HH22 ARG A 3 8.373 -3.782 2.327 1.00 21.10 H new ATOM 51 N GLY A 4 4.091 4.795 2.042 1.00 34.21 N ATOM 52 CA GLY A 4 3.781 5.959 2.852 1.00 63.14 C ATOM 53 C GLY A 4 3.202 7.096 2.034 1.00 2.41 C ATOM 54 O GLY A 4 3.871 8.102 1.797 1.00 0.31 O ATOM 0 H GLY A 4 4.769 4.959 1.298 1.00 34.21 H new ATOM 0 HA2 GLY A 4 3.072 5.678 3.631 1.00 63.14 H new ATOM 0 HA3 GLY A 4 4.686 6.301 3.354 1.00 63.14 H new ATOM 58 N TRP A 5 1.957 6.937 1.601 1.00 60.12 N ATOM 59 CA TRP A 5 1.289 7.959 0.803 1.00 72.10 C ATOM 60 C TRP A 5 0.306 8.757 1.653 1.00 44.00 C ATOM 61 O TRP A 5 -0.737 9.196 1.168 1.00 64.34 O ATOM 62 CB TRP A 5 0.557 7.317 -0.377 1.00 21.33 C ATOM 63 CG TRP A 5 0.833 7.993 -1.686 1.00 34.43 C ATOM 64 CD1 TRP A 5 1.884 7.756 -2.525 1.00 12.31 C ATOM 65 CD2 TRP A 5 0.046 9.017 -2.304 1.00 34.33 C ATOM 66 NE1 TRP A 5 1.798 8.572 -3.627 1.00 73.14 N ATOM 67 CE2 TRP A 5 0.679 9.354 -3.516 1.00 75.21 C ATOM 68 CE3 TRP A 5 -1.133 9.680 -1.952 1.00 50.01 C ATOM 69 CZ2 TRP A 5 0.172 10.325 -4.375 1.00 54.31 C ATOM 70 CZ3 TRP A 5 -1.635 10.644 -2.806 1.00 4.25 C ATOM 71 CH2 TRP A 5 -0.984 10.959 -4.006 1.00 4.03 C ATOM 0 H TRP A 5 1.389 6.111 1.789 1.00 60.12 H new ATOM 0 HA TRP A 5 2.049 8.641 0.422 1.00 72.10 H new ATOM 0 HB2 TRP A 5 0.848 6.269 -0.449 1.00 21.33 H new ATOM 0 HB3 TRP A 5 -0.516 7.338 -0.185 1.00 21.33 H new ATOM 0 HD1 TRP A 5 2.667 7.034 -2.348 1.00 12.31 H new ATOM 0 HE1 TRP A 5 2.460 8.592 -4.402 1.00 73.14 H new ATOM 0 HE3 TRP A 5 -1.642 9.443 -1.030 1.00 50.01 H new ATOM 0 HZ2 TRP A 5 0.673 10.570 -5.300 1.00 54.31 H new ATOM 0 HZ3 TRP A 5 -2.545 11.163 -2.544 1.00 4.25 H new ATOM 0 HH2 TRP A 5 -1.402 11.717 -4.652 1.00 4.03 H new ATOM 82 N LYS A 6 0.645 8.943 2.924 1.00 24.52 N ATOM 83 CA LYS A 6 -0.206 9.689 3.842 1.00 1.55 C ATOM 84 C LYS A 6 -0.215 11.174 3.491 1.00 61.33 C ATOM 85 O LYS A 6 -1.190 11.685 2.940 1.00 32.21 O ATOM 86 CB LYS A 6 0.273 9.499 5.284 1.00 75.14 C ATOM 87 CG LYS A 6 -0.690 8.698 6.143 1.00 21.40 C ATOM 88 CD LYS A 6 0.017 8.065 7.330 1.00 11.01 C ATOM 89 CE LYS A 6 -0.977 7.523 8.346 1.00 24.12 C ATOM 90 NZ LYS A 6 -1.135 6.046 8.234 1.00 53.54 N ATOM 0 H LYS A 6 1.505 8.587 3.342 1.00 24.52 H new ATOM 0 HA LYS A 6 -1.222 9.305 3.749 1.00 1.55 H new ATOM 0 HB2 LYS A 6 1.241 8.998 5.274 1.00 75.14 H new ATOM 0 HB3 LYS A 6 0.426 10.477 5.739 1.00 75.14 H new ATOM 0 HG2 LYS A 6 -1.489 9.348 6.499 1.00 21.40 H new ATOM 0 HG3 LYS A 6 -1.157 7.920 5.539 1.00 21.40 H new ATOM 0 HD2 LYS A 6 0.661 7.257 6.983 1.00 11.01 H new ATOM 0 HD3 LYS A 6 0.661 8.803 7.808 1.00 11.01 H new ATOM 0 HE2 LYS A 6 -0.643 7.777 9.352 1.00 24.12 H new ATOM 0 HE3 LYS A 6 -1.944 8.004 8.200 1.00 24.12 H new ATOM 0 HZ1 LYS A 6 -1.820 5.715 8.943 1.00 53.54 H new ATOM 0 HZ2 LYS A 6 -1.478 5.805 7.282 1.00 53.54 H new ATOM 0 HZ3 LYS A 6 -0.217 5.585 8.399 1.00 53.54 H new ATOM 104 N ARG A 7 0.877 11.860 3.811 1.00 65.31 N ATOM 105 CA ARG A 7 0.995 13.285 3.528 1.00 13.12 C ATOM 106 C ARG A 7 2.048 13.541 2.454 1.00 11.52 C ATOM 107 O ARG A 7 1.721 13.744 1.284 1.00 2.05 O ATOM 108 CB ARG A 7 1.353 14.052 4.803 1.00 64.44 C ATOM 109 CG ARG A 7 0.149 14.409 5.658 1.00 72.21 C ATOM 110 CD ARG A 7 0.365 14.023 7.113 1.00 75.32 C ATOM 111 NE ARG A 7 -0.898 13.843 7.824 1.00 11.45 N ATOM 112 CZ ARG A 7 -1.630 14.851 8.287 1.00 75.50 C ATOM 113 NH1 ARG A 7 -1.228 16.102 8.113 1.00 31.20 N ATOM 114 NH2 ARG A 7 -2.768 14.607 8.925 1.00 74.14 N ATOM 0 H ARG A 7 1.693 11.452 4.267 1.00 65.31 H new ATOM 0 HA ARG A 7 0.032 13.638 3.159 1.00 13.12 H new ATOM 0 HB2 ARG A 7 2.044 13.452 5.396 1.00 64.44 H new ATOM 0 HB3 ARG A 7 1.879 14.967 4.531 1.00 64.44 H new ATOM 0 HG2 ARG A 7 -0.043 15.480 5.589 1.00 72.21 H new ATOM 0 HG3 ARG A 7 -0.735 13.901 5.273 1.00 72.21 H new ATOM 0 HD2 ARG A 7 0.943 13.100 7.161 1.00 75.32 H new ATOM 0 HD3 ARG A 7 0.954 14.794 7.609 1.00 75.32 H new ATOM 0 HE ARG A 7 -1.236 12.892 7.973 1.00 11.45 H new ATOM 0 HH11 ARG A 7 -0.354 16.293 7.622 1.00 31.20 H new ATOM 0 HH12 ARG A 7 -1.792 16.873 8.470 1.00 31.20 H new ATOM 0 HH21 ARG A 7 -3.081 13.646 9.060 1.00 74.14 H new ATOM 0 HH22 ARG A 7 -3.330 15.381 9.280 1.00 74.14 H new ATOM 128 N LYS A 8 3.313 13.532 2.859 1.00 22.24 N ATOM 129 CA LYS A 8 4.416 13.762 1.933 1.00 15.22 C ATOM 130 C LYS A 8 5.371 12.574 1.918 1.00 23.45 C ATOM 131 O LYS A 8 5.272 11.696 1.060 1.00 44.21 O ATOM 132 CB LYS A 8 5.174 15.035 2.317 1.00 14.10 C ATOM 133 CG LYS A 8 4.548 16.305 1.766 1.00 22.11 C ATOM 134 CD LYS A 8 4.051 17.211 2.880 1.00 24.44 C ATOM 135 CE LYS A 8 2.808 17.980 2.461 1.00 44.33 C ATOM 136 NZ LYS A 8 1.792 18.028 3.548 1.00 60.10 N ATOM 0 H LYS A 8 3.601 13.368 3.824 1.00 22.24 H new ATOM 0 HA LYS A 8 3.999 13.882 0.933 1.00 15.22 H new ATOM 0 HB2 LYS A 8 5.222 15.105 3.404 1.00 14.10 H new ATOM 0 HB3 LYS A 8 6.200 14.960 1.957 1.00 14.10 H new ATOM 0 HG2 LYS A 8 5.280 16.839 1.161 1.00 22.11 H new ATOM 0 HG3 LYS A 8 3.718 16.047 1.108 1.00 22.11 H new ATOM 0 HD2 LYS A 8 3.830 16.614 3.764 1.00 24.44 H new ATOM 0 HD3 LYS A 8 4.838 17.913 3.158 1.00 24.44 H new ATOM 0 HE2 LYS A 8 3.087 18.995 2.180 1.00 44.33 H new ATOM 0 HE3 LYS A 8 2.373 17.513 1.578 1.00 44.33 H new ATOM 0 HZ1 LYS A 8 0.960 18.561 3.223 1.00 60.10 H new ATOM 0 HZ2 LYS A 8 1.506 17.060 3.799 1.00 60.10 H new ATOM 0 HZ3 LYS A 8 2.198 18.497 4.383 1.00 60.10 H new ATOM 150 N CYS A 9 6.294 12.551 2.874 1.00 62.34 N ATOM 151 CA CYS A 9 7.268 11.469 2.970 1.00 34.44 C ATOM 152 C CYS A 9 7.198 10.795 4.337 1.00 12.32 C ATOM 153 O CYS A 9 8.161 10.790 5.104 1.00 61.12 O ATOM 154 CB CYS A 9 8.680 12.001 2.722 1.00 14.23 C ATOM 155 SG CYS A 9 9.783 10.819 1.913 1.00 12.12 S ATOM 0 H CYS A 9 6.388 13.269 3.593 1.00 62.34 H new ATOM 0 HA CYS A 9 7.028 10.729 2.207 1.00 34.44 H new ATOM 0 HB2 CYS A 9 8.615 12.900 2.109 1.00 14.23 H new ATOM 0 HB3 CYS A 9 9.118 12.296 3.675 1.00 14.23 H new ATOM 0 HG CYS A 9 10.952 11.362 1.745 1.00 12.12 H new ATOM 161 N PRO A 10 6.030 10.215 4.652 1.00 24.40 N ATOM 162 CA PRO A 10 5.806 9.529 5.928 1.00 62.40 C ATOM 163 C PRO A 10 6.594 8.227 6.033 1.00 50.24 C ATOM 164 O PRO A 10 7.302 7.995 7.014 1.00 53.02 O ATOM 165 CB PRO A 10 4.302 9.244 5.918 1.00 22.02 C ATOM 166 CG PRO A 10 3.935 9.199 4.475 1.00 34.13 C ATOM 167 CD PRO A 10 4.840 10.183 3.786 1.00 34.54 C ATOM 0 HA PRO A 10 6.135 10.129 6.776 1.00 62.40 H new ATOM 0 HB2 PRO A 10 4.075 8.300 6.414 1.00 22.02 H new ATOM 0 HB3 PRO A 10 3.748 10.022 6.443 1.00 22.02 H new ATOM 0 HG2 PRO A 10 4.069 8.196 4.070 1.00 34.13 H new ATOM 0 HG3 PRO A 10 2.888 9.465 4.330 1.00 34.13 H new ATOM 0 HD2 PRO A 10 5.088 9.861 2.774 1.00 34.54 H new ATOM 0 HD3 PRO A 10 4.376 11.166 3.703 1.00 34.54 H new ATOM 175 N LEU A 11 6.468 7.381 5.016 1.00 15.22 N ATOM 176 CA LEU A 11 7.169 6.102 4.994 1.00 53.14 C ATOM 177 C LEU A 11 8.084 6.005 3.778 1.00 65.43 C ATOM 178 O LEU A 11 9.085 5.287 3.797 1.00 74.24 O ATOM 179 CB LEU A 11 6.165 4.948 4.984 1.00 32.02 C ATOM 180 CG LEU A 11 4.917 5.137 5.847 1.00 55.12 C ATOM 181 CD1 LEU A 11 4.057 3.883 5.823 1.00 14.05 C ATOM 182 CD2 LEU A 11 5.304 5.494 7.275 1.00 71.25 C ATOM 0 H LEU A 11 5.887 7.558 4.196 1.00 15.22 H new ATOM 0 HA LEU A 11 7.781 6.035 5.893 1.00 53.14 H new ATOM 0 HB2 LEU A 11 5.848 4.777 3.955 1.00 32.02 H new ATOM 0 HB3 LEU A 11 6.677 4.044 5.314 1.00 32.02 H new ATOM 0 HG LEU A 11 4.334 5.960 5.434 1.00 55.12 H new ATOM 0 HD11 LEU A 11 3.173 4.036 6.443 1.00 14.05 H new ATOM 0 HD12 LEU A 11 3.750 3.672 4.799 1.00 14.05 H new ATOM 0 HD13 LEU A 11 4.631 3.041 6.211 1.00 14.05 H new ATOM 0 HD21 LEU A 11 4.403 5.625 7.874 1.00 71.25 H new ATOM 0 HD22 LEU A 11 5.909 4.693 7.699 1.00 71.25 H new ATOM 0 HD23 LEU A 11 5.878 6.421 7.276 1.00 71.25 H new ATOM 194 N PHE A 12 7.737 6.733 2.722 1.00 61.11 N ATOM 195 CA PHE A 12 8.528 6.730 1.497 1.00 25.30 C ATOM 196 C PHE A 12 10.000 6.994 1.800 1.00 44.22 C ATOM 197 O PHE A 12 10.887 6.519 1.091 1.00 55.32 O ATOM 198 CB PHE A 12 8.000 7.782 0.520 1.00 11.23 C ATOM 199 CG PHE A 12 7.634 7.222 -0.825 1.00 4.25 C ATOM 200 CD1 PHE A 12 8.533 7.272 -1.878 1.00 22.41 C ATOM 201 CD2 PHE A 12 6.392 6.647 -1.036 1.00 32.35 C ATOM 202 CE1 PHE A 12 8.200 6.757 -3.117 1.00 22.23 C ATOM 203 CE2 PHE A 12 6.053 6.130 -2.272 1.00 24.11 C ATOM 204 CZ PHE A 12 6.958 6.186 -3.314 1.00 42.10 C ATOM 0 H PHE A 12 6.913 7.333 2.690 1.00 61.11 H new ATOM 0 HA PHE A 12 8.440 5.744 1.040 1.00 25.30 H new ATOM 0 HB2 PHE A 12 7.124 8.263 0.955 1.00 11.23 H new ATOM 0 HB3 PHE A 12 8.756 8.556 0.389 1.00 11.23 H new ATOM 0 HD1 PHE A 12 9.505 7.718 -1.729 1.00 22.41 H new ATOM 0 HD2 PHE A 12 5.680 6.602 -0.225 1.00 32.35 H new ATOM 0 HE1 PHE A 12 8.910 6.801 -3.930 1.00 22.23 H new ATOM 0 HE2 PHE A 12 5.082 5.683 -2.423 1.00 24.11 H new ATOM 0 HZ PHE A 12 6.695 5.784 -4.281 1.00 42.10 H new ATOM 214 N GLY A 13 10.253 7.757 2.859 1.00 11.03 N ATOM 215 CA GLY A 13 11.618 8.073 3.238 1.00 72.23 C ATOM 216 C GLY A 13 12.171 7.110 4.269 1.00 20.24 C ATOM 217 O GLY A 13 12.972 7.494 5.122 1.00 63.32 O ATOM 0 H GLY A 13 9.537 8.162 3.462 1.00 11.03 H new ATOM 0 HA2 GLY A 13 12.252 8.054 2.351 1.00 72.23 H new ATOM 0 HA3 GLY A 13 11.656 9.087 3.636 1.00 72.23 H new ATOM 221 N LYS A 14 11.742 5.855 4.195 1.00 70.53 N ATOM 222 CA LYS A 14 12.198 4.833 5.129 1.00 24.51 C ATOM 223 C LYS A 14 13.721 4.733 5.126 1.00 15.52 C ATOM 224 O LYS A 14 14.384 5.199 6.052 1.00 63.43 O ATOM 225 CB LYS A 14 11.588 3.476 4.771 1.00 33.32 C ATOM 226 CG LYS A 14 10.412 3.087 5.651 1.00 63.31 C ATOM 227 CD LYS A 14 9.670 1.886 5.090 1.00 34.52 C ATOM 228 CE LYS A 14 10.103 0.595 5.769 1.00 1.42 C ATOM 229 NZ LYS A 14 9.625 -0.607 5.032 1.00 31.13 N ATOM 0 H LYS A 14 11.078 5.521 3.497 1.00 70.53 H new ATOM 0 HA LYS A 14 11.871 5.119 6.129 1.00 24.51 H new ATOM 0 HB2 LYS A 14 11.262 3.497 3.731 1.00 33.32 H new ATOM 0 HB3 LYS A 14 12.358 2.709 4.848 1.00 33.32 H new ATOM 0 HG2 LYS A 14 10.768 2.859 6.656 1.00 63.31 H new ATOM 0 HG3 LYS A 14 9.727 3.931 5.739 1.00 63.31 H new ATOM 0 HD2 LYS A 14 8.597 2.026 5.222 1.00 34.52 H new ATOM 0 HD3 LYS A 14 9.852 1.813 4.018 1.00 34.52 H new ATOM 0 HE2 LYS A 14 11.190 0.569 5.840 1.00 1.42 H new ATOM 0 HE3 LYS A 14 9.717 0.573 6.788 1.00 1.42 H new ATOM 0 HZ1 LYS A 14 9.941 -1.466 5.527 1.00 31.13 H new ATOM 0 HZ2 LYS A 14 8.586 -0.596 4.986 1.00 31.13 H new ATOM 0 HZ3 LYS A 14 10.014 -0.600 4.067 1.00 31.13 H new ATOM 243 N GLY A 15 14.268 4.125 4.078 1.00 13.10 N ATOM 244 CA GLY A 15 15.708 3.978 3.974 1.00 33.33 C ATOM 245 C GLY A 15 16.324 4.973 3.012 1.00 45.03 C ATOM 246 O GLY A 15 17.438 5.449 3.229 1.00 60.12 O ATOM 0 H GLY A 15 13.740 3.732 3.299 1.00 13.10 H new ATOM 0 HA2 GLY A 15 16.155 4.106 4.960 1.00 33.33 H new ATOM 0 HA3 GLY A 15 15.944 2.966 3.646 1.00 33.33 H new ATOM 250 N GLY A 16 15.599 5.288 1.943 1.00 62.14 N ATOM 251 CA GLY A 16 16.099 6.230 0.958 1.00 21.23 C ATOM 252 C GLY A 16 16.644 5.542 -0.278 1.00 55.20 C ATOM 253 O GLY A 16 16.132 4.503 -0.694 1.00 62.31 O ATOM 0 H GLY A 16 14.674 4.908 1.741 1.00 62.14 H new ATOM 0 HA2 GLY A 16 15.296 6.908 0.668 1.00 21.23 H new ATOM 0 HA3 GLY A 16 16.884 6.838 1.407 1.00 21.23 H new TER 257 GLY A 16