USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 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+ -161:sc= -0.154 (180deg=-0.969) 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 USER MOD Single : A 14 LYS NZ :NH3+ -163:sc= -0.0106 (180deg=-0.239) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.323 -0.463 -2.919 1.00 3.32 N ATOM 2 CA VAL A 1 3.338 0.650 -3.861 1.00 62.43 C ATOM 3 C VAL A 1 2.893 1.944 -3.190 1.00 42.35 C ATOM 4 O VAL A 1 3.345 3.030 -3.553 1.00 13.11 O ATOM 5 CB VAL A 1 2.427 0.372 -5.072 1.00 21.13 C ATOM 6 CG1 VAL A 1 2.577 1.468 -6.116 1.00 12.14 C ATOM 7 CG2 VAL A 1 2.738 -0.992 -5.670 1.00 52.42 C ATOM 0 H1 VAL A 1 3.916 -1.235 -3.285 1.00 3.32 H new ATOM 0 H2 VAL A 1 3.695 -0.146 -2.001 1.00 3.32 H new ATOM 0 H3 VAL A 1 2.348 -0.803 -2.799 1.00 3.32 H new ATOM 0 HA VAL A 1 4.366 0.759 -4.206 1.00 62.43 H new ATOM 0 HB VAL A 1 1.391 0.367 -4.732 1.00 21.13 H new ATOM 0 HG11 VAL A 1 1.926 1.254 -6.964 1.00 12.14 H new ATOM 0 HG12 VAL A 1 2.300 2.427 -5.679 1.00 12.14 H new ATOM 0 HG13 VAL A 1 3.612 1.509 -6.455 1.00 12.14 H new ATOM 0 HG21 VAL A 1 2.085 -1.172 -6.524 1.00 52.42 H new ATOM 0 HG22 VAL A 1 3.778 -1.018 -5.996 1.00 52.42 H new ATOM 0 HG23 VAL A 1 2.574 -1.765 -4.919 1.00 52.42 H new ATOM 17 N ALA A 2 2.005 1.821 -2.210 1.00 12.13 N ATOM 18 CA ALA A 2 1.500 2.981 -1.486 1.00 2.21 C ATOM 19 C ALA A 2 2.212 3.145 -0.147 1.00 54.11 C ATOM 20 O ALA A 2 1.623 3.617 0.826 1.00 50.34 O ATOM 21 CB ALA A 2 -0.002 2.860 -1.276 1.00 41.12 C ATOM 0 H ALA A 2 1.620 0.929 -1.899 1.00 12.13 H new ATOM 0 HA ALA A 2 1.701 3.868 -2.086 1.00 2.21 H new ATOM 0 HB1 ALA A 2 -0.365 3.733 -0.734 1.00 41.12 H new ATOM 0 HB2 ALA A 2 -0.501 2.800 -2.243 1.00 41.12 H new ATOM 0 HB3 ALA A 2 -0.218 1.960 -0.700 1.00 41.12 H new ATOM 27 N ARG A 3 3.480 2.752 -0.104 1.00 63.54 N ATOM 28 CA ARG A 3 4.271 2.853 1.116 1.00 1.32 C ATOM 29 C ARG A 3 4.291 4.289 1.633 1.00 35.34 C ATOM 30 O ARG A 3 3.619 4.617 2.610 1.00 35.53 O ATOM 31 CB ARG A 3 5.701 2.371 0.865 1.00 51.15 C ATOM 32 CG ARG A 3 5.825 0.860 0.760 1.00 34.23 C ATOM 33 CD ARG A 3 5.704 0.196 2.123 1.00 71.31 C ATOM 34 NE ARG A 3 6.379 -1.099 2.163 1.00 45.52 N ATOM 35 CZ ARG A 3 5.897 -2.197 1.593 1.00 61.13 C ATOM 36 NH1 ARG A 3 4.742 -2.158 0.942 1.00 25.22 N ATOM 37 NH2 ARG A 3 6.570 -3.338 1.672 1.00 5.34 N ATOM 0 H ARG A 3 3.982 2.360 -0.901 1.00 63.54 H new ATOM 0 HA ARG A 3 3.809 2.218 1.872 1.00 1.32 H new ATOM 0 HB2 ARG A 3 6.071 2.822 -0.056 1.00 51.15 H new ATOM 0 HB3 ARG A 3 6.342 2.724 1.673 1.00 51.15 H new ATOM 0 HG2 ARG A 3 5.051 0.475 0.096 1.00 34.23 H new ATOM 0 HG3 ARG A 3 6.785 0.603 0.312 1.00 34.23 H new ATOM 0 HD2 ARG A 3 6.129 0.850 2.884 1.00 71.31 H new ATOM 0 HD3 ARG A 3 4.651 0.063 2.369 1.00 71.31 H new ATOM 0 HE ARG A 3 7.270 -1.163 2.656 1.00 45.52 H new ATOM 0 HH11 ARG A 3 4.222 -1.283 0.878 1.00 25.22 H new ATOM 0 HH12 ARG A 3 4.374 -3.003 0.505 1.00 25.22 H new ATOM 0 HH21 ARG A 3 7.459 -3.372 2.171 1.00 5.34 H new ATOM 0 HH22 ARG A 3 6.198 -4.181 1.234 1.00 5.34 H new ATOM 51 N GLY A 4 5.067 5.141 0.970 1.00 33.15 N ATOM 52 CA GLY A 4 5.160 6.531 1.378 1.00 31.41 C ATOM 53 C GLY A 4 4.016 7.369 0.844 1.00 51.42 C ATOM 54 O GLY A 4 4.238 8.383 0.181 1.00 35.13 O ATOM 0 H GLY A 4 5.633 4.894 0.158 1.00 33.15 H new ATOM 0 HA2 GLY A 4 5.170 6.587 2.467 1.00 31.41 H new ATOM 0 HA3 GLY A 4 6.105 6.947 1.028 1.00 31.41 H new ATOM 58 N TRP A 5 2.790 6.946 1.130 1.00 2.25 N ATOM 59 CA TRP A 5 1.607 7.665 0.672 1.00 11.23 C ATOM 60 C TRP A 5 0.741 8.096 1.851 1.00 22.01 C ATOM 61 O TRP A 5 -0.487 8.057 1.780 1.00 73.44 O ATOM 62 CB TRP A 5 0.792 6.791 -0.283 1.00 12.45 C ATOM 63 CG TRP A 5 1.334 6.773 -1.680 1.00 32.12 C ATOM 64 CD1 TRP A 5 2.617 6.497 -2.058 1.00 32.35 C ATOM 65 CD2 TRP A 5 0.608 7.043 -2.884 1.00 42.40 C ATOM 66 NE1 TRP A 5 2.733 6.579 -3.424 1.00 55.42 N ATOM 67 CE2 TRP A 5 1.514 6.912 -3.955 1.00 3.44 C ATOM 68 CE3 TRP A 5 -0.719 7.382 -3.162 1.00 62.54 C ATOM 69 CZ2 TRP A 5 1.134 7.109 -5.279 1.00 41.25 C ATOM 70 CZ3 TRP A 5 -1.094 7.577 -4.478 1.00 34.22 C ATOM 71 CH2 TRP A 5 -0.171 7.440 -5.523 1.00 73.50 C ATOM 0 H TRP A 5 2.589 6.109 1.677 1.00 2.25 H new ATOM 0 HA TRP A 5 1.938 8.559 0.143 1.00 11.23 H new ATOM 0 HB2 TRP A 5 0.765 5.772 0.102 1.00 12.45 H new ATOM 0 HB3 TRP A 5 -0.237 7.150 -0.305 1.00 12.45 H new ATOM 0 HD1 TRP A 5 3.422 6.250 -1.382 1.00 32.35 H new ATOM 0 HE1 TRP A 5 3.588 6.418 -3.957 1.00 55.42 H new ATOM 0 HE3 TRP A 5 -1.438 7.490 -2.363 1.00 62.54 H new ATOM 0 HZ2 TRP A 5 1.844 7.004 -6.086 1.00 41.25 H new ATOM 0 HZ3 TRP A 5 -2.117 7.840 -4.705 1.00 34.22 H new ATOM 0 HH2 TRP A 5 -0.496 7.599 -6.541 1.00 73.50 H new ATOM 82 N LYS A 6 1.389 8.508 2.936 1.00 72.41 N ATOM 83 CA LYS A 6 0.678 8.948 4.131 1.00 64.42 C ATOM 84 C LYS A 6 -0.164 10.185 3.838 1.00 2.32 C ATOM 85 O LYS A 6 -1.338 10.079 3.485 1.00 14.01 O ATOM 86 CB LYS A 6 1.670 9.247 5.257 1.00 11.04 C ATOM 87 CG LYS A 6 2.151 8.006 5.990 1.00 44.45 C ATOM 88 CD LYS A 6 1.007 7.292 6.689 1.00 50.12 C ATOM 89 CE LYS A 6 1.468 6.630 7.978 1.00 61.31 C ATOM 90 NZ LYS A 6 0.653 7.063 9.147 1.00 44.54 N ATOM 0 H LYS A 6 2.405 8.546 3.012 1.00 72.41 H new ATOM 0 HA LYS A 6 0.012 8.144 4.445 1.00 64.42 H new ATOM 0 HB2 LYS A 6 2.531 9.770 4.842 1.00 11.04 H new ATOM 0 HB3 LYS A 6 1.202 9.923 5.973 1.00 11.04 H new ATOM 0 HG2 LYS A 6 2.627 7.327 5.283 1.00 44.45 H new ATOM 0 HG3 LYS A 6 2.908 8.286 6.723 1.00 44.45 H new ATOM 0 HD2 LYS A 6 0.212 8.005 6.909 1.00 50.12 H new ATOM 0 HD3 LYS A 6 0.585 6.539 6.023 1.00 50.12 H new ATOM 0 HE2 LYS A 6 1.405 5.547 7.873 1.00 61.31 H new ATOM 0 HE3 LYS A 6 2.516 6.872 8.156 1.00 61.31 H new ATOM 0 HZ1 LYS A 6 0.999 6.589 10.006 1.00 44.54 H new ATOM 0 HZ2 LYS A 6 0.733 8.093 9.264 1.00 44.54 H new ATOM 0 HZ3 LYS A 6 -0.343 6.809 8.989 1.00 44.54 H new ATOM 104 N ARG A 7 0.444 11.358 3.986 1.00 23.30 N ATOM 105 CA ARG A 7 -0.250 12.615 3.737 1.00 10.32 C ATOM 106 C ARG A 7 0.483 13.442 2.685 1.00 3.43 C ATOM 107 O ARG A 7 0.163 13.382 1.498 1.00 63.10 O ATOM 108 CB ARG A 7 -0.378 13.417 5.034 1.00 41.12 C ATOM 109 CG ARG A 7 0.672 13.063 6.075 1.00 52.44 C ATOM 110 CD ARG A 7 0.889 14.204 7.057 1.00 72.12 C ATOM 111 NE ARG A 7 1.813 13.837 8.127 1.00 73.44 N ATOM 112 CZ ARG A 7 1.460 13.121 9.189 1.00 50.31 C ATOM 113 NH1 ARG A 7 0.211 12.698 9.322 1.00 15.33 N ATOM 114 NH2 ARG A 7 2.358 12.827 10.120 1.00 2.33 N ATOM 0 H ARG A 7 1.416 11.463 4.277 1.00 23.30 H new ATOM 0 HA ARG A 7 -1.247 12.383 3.362 1.00 10.32 H new ATOM 0 HB2 ARG A 7 -0.305 14.480 4.803 1.00 41.12 H new ATOM 0 HB3 ARG A 7 -1.368 13.251 5.458 1.00 41.12 H new ATOM 0 HG2 ARG A 7 0.362 12.169 6.617 1.00 52.44 H new ATOM 0 HG3 ARG A 7 1.613 12.825 5.578 1.00 52.44 H new ATOM 0 HD2 ARG A 7 1.278 15.072 6.524 1.00 72.12 H new ATOM 0 HD3 ARG A 7 -0.068 14.497 7.489 1.00 72.12 H new ATOM 0 HE ARG A 7 2.782 14.147 8.055 1.00 73.44 H new ATOM 0 HH11 ARG A 7 -0.482 12.922 8.608 1.00 15.33 H new ATOM 0 HH12 ARG A 7 -0.057 12.148 10.138 1.00 15.33 H new ATOM 0 HH21 ARG A 7 3.320 13.151 10.021 1.00 2.33 H new ATOM 0 HH22 ARG A 7 2.086 12.277 10.935 1.00 2.33 H new ATOM 128 N LYS A 8 1.469 14.215 3.129 1.00 14.44 N ATOM 129 CA LYS A 8 2.249 15.055 2.228 1.00 71.31 C ATOM 130 C LYS A 8 3.734 14.722 2.324 1.00 4.20 C ATOM 131 O LYS A 8 4.425 14.622 1.309 1.00 54.21 O ATOM 132 CB LYS A 8 2.024 16.533 2.552 1.00 3.42 C ATOM 133 CG LYS A 8 0.597 16.997 2.319 1.00 12.23 C ATOM 134 CD LYS A 8 0.143 17.968 3.397 1.00 43.14 C ATOM 135 CE LYS A 8 -1.364 17.920 3.592 1.00 74.25 C ATOM 136 NZ LYS A 8 -1.735 17.343 4.914 1.00 45.33 N ATOM 0 H LYS A 8 1.747 14.277 4.109 1.00 14.44 H new ATOM 0 HA LYS A 8 1.916 14.859 1.209 1.00 71.31 H new ATOM 0 HB2 LYS A 8 2.290 16.712 3.594 1.00 3.42 H new ATOM 0 HB3 LYS A 8 2.697 17.136 1.943 1.00 3.42 H new ATOM 0 HG2 LYS A 8 0.524 17.476 1.343 1.00 12.23 H new ATOM 0 HG3 LYS A 8 -0.069 16.134 2.301 1.00 12.23 H new ATOM 0 HD2 LYS A 8 0.640 17.728 4.337 1.00 43.14 H new ATOM 0 HD3 LYS A 8 0.444 18.980 3.126 1.00 43.14 H new ATOM 0 HE2 LYS A 8 -1.773 18.927 3.508 1.00 74.25 H new ATOM 0 HE3 LYS A 8 -1.814 17.325 2.797 1.00 74.25 H new ATOM 0 HZ1 LYS A 8 -2.771 17.328 5.008 1.00 45.33 H new ATOM 0 HZ2 LYS A 8 -1.367 16.373 4.985 1.00 45.33 H new ATOM 0 HZ3 LYS A 8 -1.327 17.925 5.673 1.00 45.33 H new ATOM 150 N CYS A 9 4.219 14.551 3.549 1.00 64.23 N ATOM 151 CA CYS A 9 5.624 14.228 3.777 1.00 54.52 C ATOM 152 C CYS A 9 5.776 12.808 4.311 1.00 15.13 C ATOM 153 O CYS A 9 5.967 12.586 5.507 1.00 64.41 O ATOM 154 CB CYS A 9 6.244 15.225 4.757 1.00 22.54 C ATOM 155 SG CYS A 9 8.049 15.153 4.839 1.00 41.10 S ATOM 0 H CYS A 9 3.661 14.630 4.399 1.00 64.23 H new ATOM 0 HA CYS A 9 6.147 14.294 2.823 1.00 54.52 H new ATOM 0 HB2 CYS A 9 5.944 16.233 4.472 1.00 22.54 H new ATOM 0 HB3 CYS A 9 5.838 15.041 5.752 1.00 22.54 H new ATOM 0 HG CYS A 9 8.480 16.034 5.692 1.00 41.10 H new ATOM 161 N PRO A 10 5.686 11.822 3.406 1.00 4.31 N ATOM 162 CA PRO A 10 5.810 10.406 3.763 1.00 30.04 C ATOM 163 C PRO A 10 7.230 10.033 4.174 1.00 45.42 C ATOM 164 O PRO A 10 8.138 10.865 4.133 1.00 50.34 O ATOM 165 CB PRO A 10 5.418 9.679 2.474 1.00 11.54 C ATOM 166 CG PRO A 10 5.718 10.651 1.386 1.00 64.14 C ATOM 167 CD PRO A 10 5.459 12.014 1.964 1.00 53.50 C ATOM 0 HA PRO A 10 5.189 10.147 4.621 1.00 30.04 H new ATOM 0 HB2 PRO A 10 5.987 8.758 2.350 1.00 11.54 H new ATOM 0 HB3 PRO A 10 4.363 9.404 2.480 1.00 11.54 H new ATOM 0 HG2 PRO A 10 6.752 10.558 1.054 1.00 64.14 H new ATOM 0 HG3 PRO A 10 5.087 10.470 0.516 1.00 64.14 H new ATOM 0 HD2 PRO A 10 6.133 12.762 1.547 1.00 53.50 H new ATOM 0 HD3 PRO A 10 4.443 12.351 1.759 1.00 53.50 H new ATOM 175 N LEU A 11 7.417 8.779 4.569 1.00 3.12 N ATOM 176 CA LEU A 11 8.729 8.296 4.987 1.00 72.20 C ATOM 177 C LEU A 11 9.189 7.140 4.105 1.00 64.31 C ATOM 178 O LEU A 11 9.485 6.050 4.596 1.00 73.11 O ATOM 179 CB LEU A 11 8.688 7.851 6.450 1.00 0.20 C ATOM 180 CG LEU A 11 8.804 8.963 7.493 1.00 51.40 C ATOM 181 CD1 LEU A 11 7.508 9.096 8.278 1.00 24.35 C ATOM 182 CD2 LEU A 11 9.973 8.696 8.430 1.00 50.22 C ATOM 0 H LEU A 11 6.677 8.078 4.609 1.00 3.12 H new ATOM 0 HA LEU A 11 9.441 9.115 4.883 1.00 72.20 H new ATOM 0 HB2 LEU A 11 7.753 7.317 6.620 1.00 0.20 H new ATOM 0 HB3 LEU A 11 9.497 7.139 6.615 1.00 0.20 H new ATOM 0 HG LEU A 11 8.988 9.904 6.974 1.00 51.40 H new ATOM 0 HD11 LEU A 11 7.609 9.892 9.016 1.00 24.35 H new ATOM 0 HD12 LEU A 11 6.692 9.335 7.596 1.00 24.35 H new ATOM 0 HD13 LEU A 11 7.292 8.156 8.786 1.00 24.35 H new ATOM 0 HD21 LEU A 11 10.040 9.498 9.166 1.00 50.22 H new ATOM 0 HD22 LEU A 11 9.819 7.746 8.942 1.00 50.22 H new ATOM 0 HD23 LEU A 11 10.898 8.653 7.855 1.00 50.22 H new ATOM 194 N PHE A 12 9.250 7.385 2.800 1.00 5.44 N ATOM 195 CA PHE A 12 9.677 6.365 1.849 1.00 13.44 C ATOM 196 C PHE A 12 11.010 5.753 2.270 1.00 54.04 C ATOM 197 O PHE A 12 11.283 4.586 1.995 1.00 61.53 O ATOM 198 CB PHE A 12 9.797 6.964 0.447 1.00 44.34 C ATOM 199 CG PHE A 12 9.556 5.970 -0.653 1.00 33.33 C ATOM 200 CD1 PHE A 12 8.332 5.331 -0.771 1.00 13.44 C ATOM 201 CD2 PHE A 12 10.553 5.673 -1.568 1.00 31.12 C ATOM 202 CE1 PHE A 12 8.106 4.416 -1.781 1.00 72.22 C ATOM 203 CE2 PHE A 12 10.333 4.759 -2.581 1.00 33.34 C ATOM 204 CZ PHE A 12 9.108 4.128 -2.687 1.00 2.52 C ATOM 0 H PHE A 12 9.009 8.281 2.377 1.00 5.44 H new ATOM 0 HA PHE A 12 8.924 5.577 1.836 1.00 13.44 H new ATOM 0 HB2 PHE A 12 9.084 7.783 0.348 1.00 44.34 H new ATOM 0 HB3 PHE A 12 10.792 7.392 0.327 1.00 44.34 H new ATOM 0 HD1 PHE A 12 7.545 5.551 -0.065 1.00 13.44 H new ATOM 0 HD2 PHE A 12 11.513 6.161 -1.489 1.00 31.12 H new ATOM 0 HE1 PHE A 12 7.147 3.926 -1.862 1.00 72.22 H new ATOM 0 HE2 PHE A 12 11.118 4.538 -3.289 1.00 33.34 H new ATOM 0 HZ PHE A 12 8.935 3.411 -3.476 1.00 2.52 H new ATOM 214 N GLY A 13 11.837 6.551 2.938 1.00 15.51 N ATOM 215 CA GLY A 13 13.131 6.072 3.385 1.00 22.21 C ATOM 216 C GLY A 13 13.022 4.837 4.257 1.00 24.22 C ATOM 217 O GLY A 13 13.966 4.052 4.356 1.00 73.31 O ATOM 0 H GLY A 13 11.633 7.521 3.178 1.00 15.51 H new ATOM 0 HA2 GLY A 13 13.751 5.847 2.517 1.00 22.21 H new ATOM 0 HA3 GLY A 13 13.635 6.862 3.941 1.00 22.21 H new ATOM 221 N LYS A 14 11.869 4.664 4.894 1.00 70.33 N ATOM 222 CA LYS A 14 11.639 3.516 5.763 1.00 70.10 C ATOM 223 C LYS A 14 11.896 2.210 5.019 1.00 61.53 C ATOM 224 O LYS A 14 12.261 1.202 5.622 1.00 21.51 O ATOM 225 CB LYS A 14 10.206 3.536 6.300 1.00 60.21 C ATOM 226 CG LYS A 14 9.159 3.203 5.251 1.00 12.32 C ATOM 227 CD LYS A 14 7.765 3.598 5.710 1.00 1.01 C ATOM 228 CE LYS A 14 7.186 2.576 6.676 1.00 72.53 C ATOM 229 NZ LYS A 14 6.855 1.294 5.994 1.00 61.24 N ATOM 0 H LYS A 14 11.079 5.305 4.825 1.00 70.33 H new ATOM 0 HA LYS A 14 12.335 3.580 6.599 1.00 70.10 H new ATOM 0 HB2 LYS A 14 10.125 2.824 7.121 1.00 60.21 H new ATOM 0 HB3 LYS A 14 9.995 4.523 6.712 1.00 60.21 H new ATOM 0 HG2 LYS A 14 9.397 3.720 4.321 1.00 12.32 H new ATOM 0 HG3 LYS A 14 9.184 2.134 5.037 1.00 12.32 H new ATOM 0 HD2 LYS A 14 7.803 4.575 6.192 1.00 1.01 H new ATOM 0 HD3 LYS A 14 7.109 3.694 4.845 1.00 1.01 H new ATOM 0 HE2 LYS A 14 7.901 2.387 7.477 1.00 72.53 H new ATOM 0 HE3 LYS A 14 6.288 2.983 7.140 1.00 72.53 H new ATOM 0 HZ1 LYS A 14 6.213 0.737 6.594 1.00 61.24 H new ATOM 0 HZ2 LYS A 14 6.393 1.494 5.084 1.00 61.24 H new ATOM 0 HZ3 LYS A 14 7.728 0.754 5.827 1.00 61.24 H new ATOM 243 N GLY A 15 11.704 2.235 3.703 1.00 3.31 N ATOM 244 CA GLY A 15 11.922 1.047 2.898 1.00 14.44 C ATOM 245 C GLY A 15 13.388 0.811 2.599 1.00 65.45 C ATOM 246 O GLY A 15 13.908 -0.280 2.830 1.00 63.22 O ATOM 0 H GLY A 15 11.401 3.057 3.180 1.00 3.31 H new ATOM 0 HA2 GLY A 15 11.516 0.180 3.419 1.00 14.44 H new ATOM 0 HA3 GLY A 15 11.374 1.141 1.961 1.00 14.44 H new ATOM 250 N GLY A 16 14.058 1.836 2.080 1.00 22.40 N ATOM 251 CA GLY A 16 15.467 1.713 1.755 1.00 61.23 C ATOM 252 C GLY A 16 16.090 3.039 1.367 1.00 4.13 C ATOM 253 O GLY A 16 15.986 3.470 0.219 1.00 60.42 O ATOM 0 H GLY A 16 13.650 2.749 1.879 1.00 22.40 H new ATOM 0 HA2 GLY A 16 16.000 1.302 2.612 1.00 61.23 H new ATOM 0 HA3 GLY A 16 15.587 1.005 0.935 1.00 61.23 H new TER 257 GLY A 16