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+ -163:sc= -0.109 (180deg=-0.743) 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 -54:sc= 0.179 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 4.608 1.918 -4.077 1.00 3.01 N ATOM 2 CA VAL A 1 4.552 3.370 -3.954 1.00 64.21 C ATOM 3 C VAL A 1 3.312 3.809 -3.184 1.00 24.24 C ATOM 4 O VAL A 1 3.293 4.878 -2.575 1.00 45.33 O ATOM 5 CB VAL A 1 4.553 4.050 -5.336 1.00 15.31 C ATOM 6 CG1 VAL A 1 4.485 5.563 -5.186 1.00 65.45 C ATOM 7 CG2 VAL A 1 5.782 3.639 -6.132 1.00 32.11 C ATOM 0 H1 VAL A 1 5.572 1.629 -4.338 1.00 3.01 H new ATOM 0 H2 VAL A 1 4.350 1.482 -3.169 1.00 3.01 H new ATOM 0 H3 VAL A 1 3.942 1.606 -4.812 1.00 3.01 H new ATOM 0 HA VAL A 1 5.443 3.676 -3.406 1.00 64.21 H new ATOM 0 HB VAL A 1 3.669 3.723 -5.883 1.00 15.31 H new ATOM 0 HG11 VAL A 1 4.487 6.027 -6.172 1.00 65.45 H new ATOM 0 HG12 VAL A 1 3.571 5.836 -4.658 1.00 65.45 H new ATOM 0 HG13 VAL A 1 5.349 5.912 -4.620 1.00 65.45 H new ATOM 0 HG21 VAL A 1 5.766 4.129 -7.105 1.00 32.11 H new ATOM 0 HG22 VAL A 1 6.681 3.935 -5.592 1.00 32.11 H new ATOM 0 HG23 VAL A 1 5.781 2.558 -6.270 1.00 32.11 H new ATOM 17 N ALA A 2 2.278 2.975 -3.214 1.00 12.13 N ATOM 18 CA ALA A 2 1.034 3.276 -2.516 1.00 31.21 C ATOM 19 C ALA A 2 1.119 2.879 -1.046 1.00 3.10 C ATOM 20 O ALA A 2 0.466 3.479 -0.192 1.00 43.54 O ATOM 21 CB ALA A 2 -0.133 2.568 -3.189 1.00 0.13 C ATOM 0 H ALA A 2 2.277 2.086 -3.714 1.00 12.13 H new ATOM 0 HA ALA A 2 0.870 4.352 -2.566 1.00 31.21 H new ATOM 0 HB1 ALA A 2 -1.056 2.801 -2.658 1.00 0.13 H new ATOM 0 HB2 ALA A 2 -0.215 2.904 -4.223 1.00 0.13 H new ATOM 0 HB3 ALA A 2 0.034 1.491 -3.169 1.00 0.13 H new ATOM 27 N ARG A 3 1.928 1.864 -0.758 1.00 14.22 N ATOM 28 CA ARG A 3 2.096 1.386 0.609 1.00 3.42 C ATOM 29 C ARG A 3 2.506 2.526 1.537 1.00 42.40 C ATOM 30 O ARG A 3 2.154 2.539 2.716 1.00 73.44 O ATOM 31 CB ARG A 3 3.145 0.273 0.657 1.00 12.43 C ATOM 32 CG ARG A 3 2.597 -1.095 0.287 1.00 25.30 C ATOM 33 CD ARG A 3 3.419 -1.744 -0.816 1.00 23.23 C ATOM 34 NE ARG A 3 2.623 -2.666 -1.622 1.00 11.33 N ATOM 35 CZ ARG A 3 2.970 -3.064 -2.840 1.00 60.44 C ATOM 36 NH1 ARG A 3 4.094 -2.625 -3.390 1.00 74.14 N ATOM 37 NH2 ARG A 3 2.193 -3.905 -3.511 1.00 53.12 N ATOM 0 H ARG A 3 2.477 1.357 -1.453 1.00 14.22 H new ATOM 0 HA ARG A 3 1.139 0.990 0.949 1.00 3.42 H new ATOM 0 HB2 ARG A 3 3.960 0.524 -0.021 1.00 12.43 H new ATOM 0 HB3 ARG A 3 3.568 0.227 1.661 1.00 12.43 H new ATOM 0 HG2 ARG A 3 2.595 -1.738 1.167 1.00 25.30 H new ATOM 0 HG3 ARG A 3 1.561 -0.998 -0.039 1.00 25.30 H new ATOM 0 HD2 ARG A 3 3.838 -0.970 -1.459 1.00 23.23 H new ATOM 0 HD3 ARG A 3 4.259 -2.281 -0.374 1.00 23.23 H new ATOM 0 HE ARG A 3 1.753 -3.024 -1.227 1.00 11.33 H new ATOM 0 HH11 ARG A 3 4.695 -1.980 -2.877 1.00 74.14 H new ATOM 0 HH12 ARG A 3 4.358 -2.933 -4.326 1.00 74.14 H new ATOM 0 HH21 ARG A 3 1.328 -4.246 -3.091 1.00 53.12 H new ATOM 0 HH22 ARG A 3 2.460 -4.210 -4.447 1.00 53.12 H new ATOM 51 N GLY A 4 3.254 3.483 0.996 1.00 41.52 N ATOM 52 CA GLY A 4 3.700 4.614 1.789 1.00 62.12 C ATOM 53 C GLY A 4 3.074 5.920 1.341 1.00 61.33 C ATOM 54 O GLY A 4 3.774 6.832 0.902 1.00 53.44 O ATOM 0 H GLY A 4 3.559 3.495 0.023 1.00 41.52 H new ATOM 0 HA2 GLY A 4 3.455 4.438 2.837 1.00 62.12 H new ATOM 0 HA3 GLY A 4 4.785 4.694 1.724 1.00 62.12 H new ATOM 58 N TRP A 5 1.754 6.009 1.450 1.00 74.52 N ATOM 59 CA TRP A 5 1.033 7.212 1.050 1.00 2.25 C ATOM 60 C TRP A 5 0.271 7.807 2.230 1.00 44.14 C ATOM 61 O TRP A 5 -0.775 8.432 2.054 1.00 20.24 O ATOM 62 CB TRP A 5 0.065 6.897 -0.091 1.00 63.12 C ATOM 63 CG TRP A 5 0.227 7.803 -1.274 1.00 71.12 C ATOM 64 CD1 TRP A 5 1.047 7.609 -2.349 1.00 11.00 C ATOM 65 CD2 TRP A 5 -0.447 9.045 -1.500 1.00 54.44 C ATOM 66 NE1 TRP A 5 0.923 8.656 -3.230 1.00 11.42 N ATOM 67 CE2 TRP A 5 0.012 9.550 -2.733 1.00 13.33 C ATOM 68 CE3 TRP A 5 -1.396 9.780 -0.783 1.00 62.43 C ATOM 69 CZ2 TRP A 5 -0.445 10.755 -3.260 1.00 12.21 C ATOM 70 CZ3 TRP A 5 -1.848 10.975 -1.308 1.00 11.43 C ATOM 71 CH2 TRP A 5 -1.374 11.453 -2.536 1.00 45.35 C ATOM 0 H TRP A 5 1.161 5.263 1.812 1.00 74.52 H new ATOM 0 HA TRP A 5 1.763 7.945 0.705 1.00 2.25 H new ATOM 0 HB2 TRP A 5 0.213 5.865 -0.409 1.00 63.12 H new ATOM 0 HB3 TRP A 5 -0.958 6.973 0.278 1.00 63.12 H new ATOM 0 HD1 TRP A 5 1.697 6.758 -2.486 1.00 11.00 H new ATOM 0 HE1 TRP A 5 1.428 8.752 -4.111 1.00 11.42 H new ATOM 0 HE3 TRP A 5 -1.769 9.420 0.164 1.00 62.43 H new ATOM 0 HZ2 TRP A 5 -0.080 11.126 -4.206 1.00 12.21 H new ATOM 0 HZ3 TRP A 5 -2.580 11.551 -0.762 1.00 11.43 H new ATOM 0 HH2 TRP A 5 -1.749 12.391 -2.919 1.00 45.35 H new ATOM 82 N LYS A 6 0.802 7.610 3.432 1.00 62.24 N ATOM 83 CA LYS A 6 0.173 8.128 4.641 1.00 43.03 C ATOM 84 C LYS A 6 -0.145 9.613 4.495 1.00 71.42 C ATOM 85 O LYS A 6 -1.286 9.989 4.226 1.00 71.20 O ATOM 86 CB LYS A 6 1.086 7.908 5.849 1.00 33.44 C ATOM 87 CG LYS A 6 0.886 6.562 6.524 1.00 24.35 C ATOM 88 CD LYS A 6 -0.528 6.410 7.059 1.00 3.14 C ATOM 89 CE LYS A 6 -0.541 5.710 8.410 1.00 42.13 C ATOM 90 NZ LYS A 6 -1.871 5.114 8.713 1.00 74.04 N ATOM 0 H LYS A 6 1.667 7.095 3.595 1.00 62.24 H new ATOM 0 HA LYS A 6 -0.761 7.588 4.795 1.00 43.03 H new ATOM 0 HB2 LYS A 6 2.125 7.994 5.530 1.00 33.44 H new ATOM 0 HB3 LYS A 6 0.909 8.700 6.577 1.00 33.44 H new ATOM 0 HG2 LYS A 6 1.094 5.763 5.813 1.00 24.35 H new ATOM 0 HG3 LYS A 6 1.599 6.455 7.342 1.00 24.35 H new ATOM 0 HD2 LYS A 6 -0.990 7.393 7.153 1.00 3.14 H new ATOM 0 HD3 LYS A 6 -1.128 5.842 6.348 1.00 3.14 H new ATOM 0 HE2 LYS A 6 0.218 4.928 8.421 1.00 42.13 H new ATOM 0 HE3 LYS A 6 -0.276 6.423 9.191 1.00 42.13 H new ATOM 0 HZ1 LYS A 6 -1.839 4.647 9.641 1.00 74.04 H new ATOM 0 HZ2 LYS A 6 -2.592 5.863 8.728 1.00 74.04 H new ATOM 0 HZ3 LYS A 6 -2.113 4.415 7.982 1.00 74.04 H new ATOM 104 N ARG A 7 0.870 10.451 4.673 1.00 45.35 N ATOM 105 CA ARG A 7 0.698 11.895 4.560 1.00 21.43 C ATOM 106 C ARG A 7 1.592 12.465 3.463 1.00 54.21 C ATOM 107 O ARG A 7 1.122 12.798 2.375 1.00 53.23 O ATOM 108 CB ARG A 7 1.015 12.573 5.895 1.00 74.35 C ATOM 109 CG ARG A 7 -0.201 12.756 6.788 1.00 32.22 C ATOM 110 CD ARG A 7 -0.125 11.869 8.021 1.00 3.34 C ATOM 111 NE ARG A 7 0.448 12.572 9.166 1.00 2.31 N ATOM 112 CZ ARG A 7 -0.165 13.565 9.801 1.00 42.44 C ATOM 113 NH1 ARG A 7 -1.364 13.970 9.404 1.00 25.11 N ATOM 114 NH2 ARG A 7 0.421 14.156 10.834 1.00 22.45 N ATOM 0 H ARG A 7 1.820 10.156 4.896 1.00 45.35 H new ATOM 0 HA ARG A 7 -0.341 12.093 4.297 1.00 21.43 H new ATOM 0 HB2 ARG A 7 1.760 11.980 6.426 1.00 74.35 H new ATOM 0 HB3 ARG A 7 1.463 13.548 5.701 1.00 74.35 H new ATOM 0 HG2 ARG A 7 -0.276 13.800 7.093 1.00 32.22 H new ATOM 0 HG3 ARG A 7 -1.105 12.523 6.226 1.00 32.22 H new ATOM 0 HD2 ARG A 7 -1.124 11.516 8.276 1.00 3.34 H new ATOM 0 HD3 ARG A 7 0.477 10.988 7.798 1.00 3.34 H new ATOM 0 HE ARG A 7 1.369 12.285 9.496 1.00 2.31 H new ATOM 0 HH11 ARG A 7 -1.818 13.519 8.610 1.00 25.11 H new ATOM 0 HH12 ARG A 7 -1.833 14.733 9.893 1.00 25.11 H new ATOM 0 HH21 ARG A 7 1.343 13.848 11.142 1.00 22.45 H new ATOM 0 HH22 ARG A 7 -0.051 14.918 11.321 1.00 22.45 H new ATOM 128 N LYS A 8 2.883 12.576 3.756 1.00 32.24 N ATOM 129 CA LYS A 8 3.844 13.105 2.796 1.00 54.12 C ATOM 130 C LYS A 8 4.924 12.075 2.483 1.00 5.15 C ATOM 131 O LYS A 8 5.964 12.406 1.912 1.00 52.24 O ATOM 132 CB LYS A 8 4.485 14.385 3.337 1.00 31.22 C ATOM 133 CG LYS A 8 5.206 14.191 4.660 1.00 41.21 C ATOM 134 CD LYS A 8 4.356 14.654 5.831 1.00 22.24 C ATOM 135 CE LYS A 8 4.829 14.039 7.140 1.00 40.40 C ATOM 136 NZ LYS A 8 4.781 15.018 8.261 1.00 22.05 N ATOM 0 H LYS A 8 3.288 12.306 4.652 1.00 32.24 H new ATOM 0 HA LYS A 8 3.310 13.336 1.874 1.00 54.12 H new ATOM 0 HB2 LYS A 8 5.192 14.767 2.600 1.00 31.22 H new ATOM 0 HB3 LYS A 8 3.713 15.144 3.461 1.00 31.22 H new ATOM 0 HG2 LYS A 8 5.459 13.138 4.787 1.00 41.21 H new ATOM 0 HG3 LYS A 8 6.144 14.745 4.649 1.00 41.21 H new ATOM 0 HD2 LYS A 8 4.395 15.741 5.903 1.00 22.24 H new ATOM 0 HD3 LYS A 8 3.315 14.383 5.656 1.00 22.24 H new ATOM 0 HE2 LYS A 8 4.206 13.178 7.383 1.00 40.40 H new ATOM 0 HE3 LYS A 8 5.848 13.672 7.022 1.00 40.40 H new ATOM 0 HZ1 LYS A 8 5.111 14.561 9.135 1.00 22.05 H new ATOM 0 HZ2 LYS A 8 5.395 15.828 8.041 1.00 22.05 H new ATOM 0 HZ3 LYS A 8 3.804 15.349 8.391 1.00 22.05 H new ATOM 150 N CYS A 9 4.672 10.827 2.861 1.00 61.23 N ATOM 151 CA CYS A 9 5.624 9.748 2.620 1.00 50.01 C ATOM 152 C CYS A 9 6.061 9.725 1.159 1.00 62.21 C ATOM 153 O CYS A 9 5.296 9.371 0.262 1.00 71.32 O ATOM 154 CB CYS A 9 5.008 8.401 3.002 1.00 52.51 C ATOM 155 SG CYS A 9 4.923 8.108 4.784 1.00 72.51 S ATOM 0 H CYS A 9 3.817 10.537 3.335 1.00 61.23 H new ATOM 0 HA CYS A 9 6.502 9.926 3.240 1.00 50.01 H new ATOM 0 HB2 CYS A 9 4.002 8.343 2.587 1.00 52.51 H new ATOM 0 HB3 CYS A 9 5.590 7.603 2.541 1.00 52.51 H new ATOM 0 HG CYS A 9 6.102 8.270 5.307 1.00 72.51 H new ATOM 161 N PRO A 10 7.321 10.113 0.912 1.00 62.42 N ATOM 162 CA PRO A 10 7.889 10.146 -0.439 1.00 54.24 C ATOM 163 C PRO A 10 8.102 8.750 -1.013 1.00 70.24 C ATOM 164 O PRO A 10 7.813 8.498 -2.184 1.00 35.41 O ATOM 165 CB PRO A 10 9.231 10.854 -0.243 1.00 3.52 C ATOM 166 CG PRO A 10 9.590 10.598 1.180 1.00 21.12 C ATOM 167 CD PRO A 10 8.289 10.548 1.933 1.00 62.43 C ATOM 0 HA PRO A 10 7.227 10.646 -1.147 1.00 54.24 H new ATOM 0 HB2 PRO A 10 9.989 10.460 -0.920 1.00 3.52 H new ATOM 0 HB3 PRO A 10 9.148 11.922 -0.444 1.00 3.52 H new ATOM 0 HG2 PRO A 10 10.136 9.660 1.282 1.00 21.12 H new ATOM 0 HG3 PRO A 10 10.235 11.386 1.568 1.00 21.12 H new ATOM 0 HD2 PRO A 10 8.334 9.849 2.768 1.00 62.43 H new ATOM 0 HD3 PRO A 10 8.026 11.522 2.347 1.00 62.43 H new ATOM 175 N LEU A 11 8.609 7.845 -0.183 1.00 42.23 N ATOM 176 CA LEU A 11 8.861 6.473 -0.608 1.00 70.45 C ATOM 177 C LEU A 11 8.018 5.490 0.197 1.00 32.44 C ATOM 178 O LEU A 11 7.028 4.952 -0.299 1.00 54.32 O ATOM 179 CB LEU A 11 10.345 6.134 -0.455 1.00 51.43 C ATOM 180 CG LEU A 11 11.276 6.698 -1.529 1.00 61.03 C ATOM 181 CD1 LEU A 11 12.506 7.327 -0.893 1.00 30.31 C ATOM 182 CD2 LEU A 11 11.680 5.607 -2.511 1.00 13.51 C ATOM 0 H LEU A 11 8.854 8.037 0.788 1.00 42.23 H new ATOM 0 HA LEU A 11 8.582 6.388 -1.658 1.00 70.45 H new ATOM 0 HB2 LEU A 11 10.682 6.496 0.516 1.00 51.43 H new ATOM 0 HB3 LEU A 11 10.450 5.049 -0.444 1.00 51.43 H new ATOM 0 HG LEU A 11 10.740 7.473 -2.077 1.00 61.03 H new ATOM 0 HD11 LEU A 11 13.157 7.723 -1.673 1.00 30.31 H new ATOM 0 HD12 LEU A 11 12.199 8.137 -0.231 1.00 30.31 H new ATOM 0 HD13 LEU A 11 13.045 6.573 -0.319 1.00 30.31 H new ATOM 0 HD21 LEU A 11 12.342 6.026 -3.268 1.00 13.51 H new ATOM 0 HD22 LEU A 11 12.198 4.810 -1.977 1.00 13.51 H new ATOM 0 HD23 LEU A 11 10.789 5.202 -2.992 1.00 13.51 H new ATOM 194 N PHE A 12 8.416 5.260 1.444 1.00 11.44 N ATOM 195 CA PHE A 12 7.696 4.343 2.320 1.00 23.02 C ATOM 196 C PHE A 12 7.190 5.065 3.566 1.00 62.52 C ATOM 197 O PHE A 12 6.001 5.356 3.688 1.00 43.13 O ATOM 198 CB PHE A 12 8.600 3.176 2.725 1.00 53.14 C ATOM 199 CG PHE A 12 8.817 2.177 1.624 1.00 30.04 C ATOM 200 CD1 PHE A 12 10.034 2.106 0.965 1.00 33.04 C ATOM 201 CD2 PHE A 12 7.804 1.309 1.249 1.00 43.11 C ATOM 202 CE1 PHE A 12 10.237 1.187 -0.047 1.00 41.43 C ATOM 203 CE2 PHE A 12 8.002 0.388 0.237 1.00 0.24 C ATOM 204 CZ PHE A 12 9.219 0.328 -0.412 1.00 44.23 C ATOM 0 H PHE A 12 9.233 5.696 1.871 1.00 11.44 H new ATOM 0 HA PHE A 12 6.837 3.956 1.772 1.00 23.02 H new ATOM 0 HB2 PHE A 12 9.565 3.568 3.045 1.00 53.14 H new ATOM 0 HB3 PHE A 12 8.162 2.668 3.584 1.00 53.14 H new ATOM 0 HD1 PHE A 12 10.833 2.776 1.245 1.00 33.04 H new ATOM 0 HD2 PHE A 12 6.850 1.352 1.753 1.00 43.11 H new ATOM 0 HE1 PHE A 12 11.191 1.141 -0.552 1.00 41.43 H new ATOM 0 HE2 PHE A 12 7.205 -0.284 -0.046 1.00 0.24 H new ATOM 0 HZ PHE A 12 9.375 -0.390 -1.204 1.00 44.23 H new ATOM 214 N GLY A 13 8.103 5.349 4.490 1.00 42.23 N ATOM 215 CA GLY A 13 7.731 6.033 5.714 1.00 1.32 C ATOM 216 C GLY A 13 8.350 7.413 5.818 1.00 13.24 C ATOM 217 O GLY A 13 8.004 8.316 5.057 1.00 53.45 O ATOM 0 H GLY A 13 9.093 5.117 4.412 1.00 42.23 H new ATOM 0 HA2 GLY A 13 6.646 6.120 5.762 1.00 1.32 H new ATOM 0 HA3 GLY A 13 8.041 5.434 6.570 1.00 1.32 H new ATOM 221 N LYS A 14 9.267 7.579 6.765 1.00 32.34 N ATOM 222 CA LYS A 14 9.936 8.858 6.968 1.00 13.42 C ATOM 223 C LYS A 14 11.370 8.810 6.452 1.00 42.42 C ATOM 224 O LYS A 14 11.678 9.359 5.395 1.00 63.14 O ATOM 225 CB LYS A 14 9.929 9.231 8.452 1.00 12.24 C ATOM 226 CG LYS A 14 8.816 10.192 8.833 1.00 41.50 C ATOM 227 CD LYS A 14 7.738 9.502 9.651 1.00 72.42 C ATOM 228 CE LYS A 14 6.644 10.474 10.066 1.00 24.12 C ATOM 229 NZ LYS A 14 6.115 10.167 11.424 1.00 65.31 N ATOM 0 H LYS A 14 9.564 6.842 7.405 1.00 32.34 H new ATOM 0 HA LYS A 14 9.392 9.617 6.406 1.00 13.42 H new ATOM 0 HB2 LYS A 14 9.832 8.322 9.046 1.00 12.24 H new ATOM 0 HB3 LYS A 14 10.889 9.679 8.710 1.00 12.24 H new ATOM 0 HG2 LYS A 14 9.231 11.023 9.404 1.00 41.50 H new ATOM 0 HG3 LYS A 14 8.374 10.615 7.931 1.00 41.50 H new ATOM 0 HD2 LYS A 14 7.303 8.690 9.069 1.00 72.42 H new ATOM 0 HD3 LYS A 14 8.184 9.054 10.539 1.00 72.42 H new ATOM 0 HE2 LYS A 14 7.037 11.491 10.050 1.00 24.12 H new ATOM 0 HE3 LYS A 14 5.830 10.435 9.342 1.00 24.12 H new ATOM 0 HZ1 LYS A 14 5.372 10.852 11.670 1.00 65.31 H new ATOM 0 HZ2 LYS A 14 5.717 9.206 11.433 1.00 65.31 H new ATOM 0 HZ3 LYS A 14 6.886 10.229 12.119 1.00 65.31 H new ATOM 243 N GLY A 15 12.244 8.149 7.205 1.00 11.00 N ATOM 244 CA GLY A 15 13.635 8.041 6.806 1.00 71.31 C ATOM 245 C GLY A 15 13.815 7.210 5.551 1.00 70.02 C ATOM 246 O GLY A 15 13.854 7.745 4.444 1.00 41.31 O ATOM 0 H GLY A 15 12.013 7.686 8.084 1.00 11.00 H new ATOM 0 HA2 GLY A 15 14.040 9.039 6.639 1.00 71.31 H new ATOM 0 HA3 GLY A 15 14.209 7.596 7.618 1.00 71.31 H new ATOM 250 N GLY A 16 13.927 5.896 5.723 1.00 13.23 N ATOM 251 CA GLY A 16 14.104 5.011 4.587 1.00 43.31 C ATOM 252 C GLY A 16 15.514 4.461 4.495 1.00 11.41 C ATOM 253 O GLY A 16 15.905 3.602 5.285 1.00 74.12 O ATOM 0 H GLY A 16 13.898 5.429 6.629 1.00 13.23 H new ATOM 0 HA2 GLY A 16 13.399 4.183 4.662 1.00 43.31 H new ATOM 0 HA3 GLY A 16 13.867 5.550 3.670 1.00 43.31 H new TER 257 GLY A 16