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+ -175:sc= -1.32 (180deg=-1.48) 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= -0.0547 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.245 -0.493 -2.559 1.00 72.53 N ATOM 2 CA VAL A 1 3.887 0.528 -3.377 1.00 44.05 C ATOM 3 C VAL A 1 3.469 1.927 -2.939 1.00 22.13 C ATOM 4 O VAL A 1 4.249 2.875 -3.025 1.00 23.31 O ATOM 5 CB VAL A 1 3.549 0.347 -4.869 1.00 40.32 C ATOM 6 CG1 VAL A 1 4.149 -0.945 -5.400 1.00 65.52 C ATOM 7 CG2 VAL A 1 2.043 0.371 -5.080 1.00 53.21 C ATOM 0 H1 VAL A 1 3.611 -1.430 -2.822 1.00 72.53 H new ATOM 0 H2 VAL A 1 3.448 -0.312 -1.555 1.00 72.53 H new ATOM 0 H3 VAL A 1 2.217 -0.467 -2.715 1.00 72.53 H new ATOM 0 HA VAL A 1 4.962 0.413 -3.239 1.00 44.05 H new ATOM 0 HB VAL A 1 3.985 1.177 -5.425 1.00 40.32 H new ATOM 0 HG11 VAL A 1 3.899 -1.055 -6.455 1.00 65.52 H new ATOM 0 HG12 VAL A 1 5.232 -0.918 -5.284 1.00 65.52 H new ATOM 0 HG13 VAL A 1 3.746 -1.790 -4.842 1.00 65.52 H new ATOM 0 HG21 VAL A 1 1.822 0.242 -6.140 1.00 53.21 H new ATOM 0 HG22 VAL A 1 1.583 -0.438 -4.512 1.00 53.21 H new ATOM 0 HG23 VAL A 1 1.643 1.326 -4.740 1.00 53.21 H new ATOM 17 N ALA A 2 2.233 2.048 -2.467 1.00 54.21 N ATOM 18 CA ALA A 2 1.711 3.331 -2.012 1.00 31.10 C ATOM 19 C ALA A 2 1.858 3.479 -0.501 1.00 64.35 C ATOM 20 O ALA A 2 1.092 4.199 0.139 1.00 64.11 O ATOM 21 CB ALA A 2 0.253 3.482 -2.419 1.00 53.12 C ATOM 0 H ALA A 2 1.574 1.273 -2.390 1.00 54.21 H new ATOM 0 HA ALA A 2 2.293 4.121 -2.487 1.00 31.10 H new ATOM 0 HB1 ALA A 2 -0.124 4.444 -2.073 1.00 53.12 H new ATOM 0 HB2 ALA A 2 0.171 3.430 -3.505 1.00 53.12 H new ATOM 0 HB3 ALA A 2 -0.335 2.680 -1.972 1.00 53.12 H new ATOM 27 N ARG A 3 2.847 2.792 0.062 1.00 41.11 N ATOM 28 CA ARG A 3 3.093 2.846 1.498 1.00 62.11 C ATOM 29 C ARG A 3 3.380 4.276 1.947 1.00 30.31 C ATOM 30 O ARG A 3 3.020 4.673 3.054 1.00 2.33 O ATOM 31 CB ARG A 3 4.267 1.938 1.870 1.00 32.01 C ATOM 32 CG ARG A 3 4.038 0.475 1.527 1.00 14.03 C ATOM 33 CD ARG A 3 5.033 -0.016 0.487 1.00 13.05 C ATOM 34 NE ARG A 3 5.006 -1.470 0.348 1.00 5.53 N ATOM 35 CZ ARG A 3 5.531 -2.118 -0.685 1.00 71.44 C ATOM 36 NH1 ARG A 3 6.120 -1.446 -1.665 1.00 34.21 N ATOM 37 NH2 ARG A 3 5.467 -3.443 -0.740 1.00 45.34 N ATOM 0 H ARG A 3 3.490 2.192 -0.454 1.00 41.11 H new ATOM 0 HA ARG A 3 2.196 2.496 2.009 1.00 62.11 H new ATOM 0 HB2 ARG A 3 5.162 2.287 1.356 1.00 32.01 H new ATOM 0 HB3 ARG A 3 4.459 2.026 2.939 1.00 32.01 H new ATOM 0 HG2 ARG A 3 4.126 -0.129 2.430 1.00 14.03 H new ATOM 0 HG3 ARG A 3 3.023 0.343 1.152 1.00 14.03 H new ATOM 0 HD2 ARG A 3 4.809 0.444 -0.475 1.00 13.05 H new ATOM 0 HD3 ARG A 3 6.037 0.303 0.767 1.00 13.05 H new ATOM 0 HE ARG A 3 4.560 -2.017 1.084 1.00 5.53 H new ATOM 0 HH11 ARG A 3 6.171 -0.428 -1.627 1.00 34.21 H new ATOM 0 HH12 ARG A 3 6.522 -1.947 -2.457 1.00 34.21 H new ATOM 0 HH21 ARG A 3 5.014 -3.963 0.012 1.00 45.34 H new ATOM 0 HH22 ARG A 3 5.870 -3.941 -1.534 1.00 45.34 H new ATOM 51 N GLY A 4 4.031 5.044 1.079 1.00 1.20 N ATOM 52 CA GLY A 4 4.356 6.421 1.405 1.00 72.42 C ATOM 53 C GLY A 4 3.289 7.393 0.942 1.00 42.01 C ATOM 54 O GLY A 4 3.600 8.476 0.447 1.00 44.23 O ATOM 0 H GLY A 4 4.339 4.738 0.156 1.00 1.20 H new ATOM 0 HA2 GLY A 4 4.486 6.515 2.483 1.00 72.42 H new ATOM 0 HA3 GLY A 4 5.308 6.685 0.945 1.00 72.42 H new ATOM 58 N TRP A 5 2.029 7.006 1.101 1.00 31.15 N ATOM 59 CA TRP A 5 0.912 7.851 0.694 1.00 4.53 C ATOM 60 C TRP A 5 0.083 8.276 1.901 1.00 40.50 C ATOM 61 O TRP A 5 -1.093 8.618 1.770 1.00 23.41 O ATOM 62 CB TRP A 5 0.029 7.114 -0.313 1.00 52.45 C ATOM 63 CG TRP A 5 -0.536 8.010 -1.375 1.00 21.44 C ATOM 64 CD1 TRP A 5 -1.856 8.218 -1.653 1.00 55.53 C ATOM 65 CD2 TRP A 5 0.203 8.815 -2.299 1.00 65.33 C ATOM 66 NE1 TRP A 5 -1.983 9.105 -2.696 1.00 25.14 N ATOM 67 CE2 TRP A 5 -0.733 9.486 -3.109 1.00 55.10 C ATOM 68 CE3 TRP A 5 1.565 9.035 -2.521 1.00 5.42 C ATOM 69 CZ2 TRP A 5 -0.350 10.360 -4.122 1.00 42.35 C ATOM 70 CZ3 TRP A 5 1.945 9.903 -3.527 1.00 54.12 C ATOM 71 CH2 TRP A 5 0.990 10.558 -4.317 1.00 62.54 C ATOM 0 H TRP A 5 1.755 6.112 1.509 1.00 31.15 H new ATOM 0 HA TRP A 5 1.318 8.746 0.223 1.00 4.53 H new ATOM 0 HB2 TRP A 5 0.612 6.324 -0.786 1.00 52.45 H new ATOM 0 HB3 TRP A 5 -0.791 6.631 0.219 1.00 52.45 H new ATOM 0 HD1 TRP A 5 -2.680 7.754 -1.131 1.00 55.53 H new ATOM 0 HE1 TRP A 5 -2.864 9.427 -3.097 1.00 25.14 H new ATOM 0 HE3 TRP A 5 2.308 8.535 -1.917 1.00 5.42 H new ATOM 0 HZ2 TRP A 5 -1.084 10.864 -4.733 1.00 42.35 H new ATOM 0 HZ3 TRP A 5 2.995 10.080 -3.708 1.00 54.12 H new ATOM 0 HH2 TRP A 5 1.318 11.232 -5.095 1.00 62.54 H new ATOM 82 N LYS A 6 0.702 8.254 3.076 1.00 0.14 N ATOM 83 CA LYS A 6 0.022 8.639 4.307 1.00 33.44 C ATOM 84 C LYS A 6 -0.650 9.999 4.155 1.00 13.54 C ATOM 85 O LYS A 6 -1.868 10.087 4.000 1.00 35.31 O ATOM 86 CB LYS A 6 1.013 8.675 5.472 1.00 4.05 C ATOM 87 CG LYS A 6 0.863 7.511 6.436 1.00 35.32 C ATOM 88 CD LYS A 6 2.173 7.195 7.138 1.00 35.32 C ATOM 89 CE LYS A 6 2.533 5.723 7.009 1.00 20.42 C ATOM 90 NZ LYS A 6 3.997 5.495 7.159 1.00 20.10 N ATOM 0 H LYS A 6 1.674 7.973 3.202 1.00 0.14 H new ATOM 0 HA LYS A 6 -0.747 7.895 4.515 1.00 33.44 H new ATOM 0 HB2 LYS A 6 2.028 8.678 5.074 1.00 4.05 H new ATOM 0 HB3 LYS A 6 0.883 9.608 6.020 1.00 4.05 H new ATOM 0 HG2 LYS A 6 0.100 7.748 7.177 1.00 35.32 H new ATOM 0 HG3 LYS A 6 0.518 6.631 5.894 1.00 35.32 H new ATOM 0 HD2 LYS A 6 2.971 7.804 6.713 1.00 35.32 H new ATOM 0 HD3 LYS A 6 2.095 7.461 8.192 1.00 35.32 H new ATOM 0 HE2 LYS A 6 1.997 5.150 7.766 1.00 20.42 H new ATOM 0 HE3 LYS A 6 2.205 5.353 6.038 1.00 20.42 H new ATOM 0 HZ1 LYS A 6 4.202 4.480 7.065 1.00 20.10 H new ATOM 0 HZ2 LYS A 6 4.508 6.021 6.421 1.00 20.10 H new ATOM 0 HZ3 LYS A 6 4.306 5.825 8.096 1.00 20.10 H new ATOM 104 N ARG A 7 0.151 11.059 4.200 1.00 63.53 N ATOM 105 CA ARG A 7 -0.367 12.415 4.067 1.00 65.15 C ATOM 106 C ARG A 7 0.262 13.122 2.869 1.00 31.41 C ATOM 107 O ARG A 7 -0.344 13.215 1.801 1.00 24.11 O ATOM 108 CB ARG A 7 -0.097 13.214 5.343 1.00 74.01 C ATOM 109 CG ARG A 7 1.076 12.689 6.154 1.00 43.42 C ATOM 110 CD ARG A 7 1.674 13.775 7.035 1.00 32.24 C ATOM 111 NE ARG A 7 1.614 13.424 8.452 1.00 64.12 N ATOM 112 CZ ARG A 7 2.224 14.117 9.407 1.00 53.50 C ATOM 113 NH1 ARG A 7 2.934 15.194 9.099 1.00 60.22 N ATOM 114 NH2 ARG A 7 2.123 13.735 10.674 1.00 54.15 N ATOM 0 H ARG A 7 1.162 11.004 4.328 1.00 63.53 H new ATOM 0 HA ARG A 7 -1.443 12.352 3.906 1.00 65.15 H new ATOM 0 HB2 ARG A 7 0.093 14.254 5.077 1.00 74.01 H new ATOM 0 HB3 ARG A 7 -0.992 13.202 5.965 1.00 74.01 H new ATOM 0 HG2 ARG A 7 0.747 11.856 6.775 1.00 43.42 H new ATOM 0 HG3 ARG A 7 1.841 12.302 5.481 1.00 43.42 H new ATOM 0 HD2 ARG A 7 2.711 13.945 6.747 1.00 32.24 H new ATOM 0 HD3 ARG A 7 1.140 14.711 6.870 1.00 32.24 H new ATOM 0 HE ARG A 7 1.074 12.602 8.723 1.00 64.12 H new ATOM 0 HH11 ARG A 7 3.013 15.492 8.127 1.00 60.22 H new ATOM 0 HH12 ARG A 7 3.401 15.724 9.834 1.00 60.22 H new ATOM 0 HH21 ARG A 7 1.576 12.908 10.915 1.00 54.15 H new ATOM 0 HH22 ARG A 7 2.592 14.268 11.406 1.00 54.15 H new ATOM 128 N LYS A 8 1.480 13.619 3.055 1.00 61.34 N ATOM 129 CA LYS A 8 2.192 14.317 1.991 1.00 63.32 C ATOM 130 C LYS A 8 3.520 13.631 1.683 1.00 35.45 C ATOM 131 O LYS A 8 3.643 12.913 0.690 1.00 34.11 O ATOM 132 CB LYS A 8 2.439 15.775 2.385 1.00 20.54 C ATOM 133 CG LYS A 8 1.165 16.584 2.550 1.00 55.34 C ATOM 134 CD LYS A 8 0.313 16.546 1.291 1.00 24.15 C ATOM 135 CE LYS A 8 -0.876 17.489 1.394 1.00 64.21 C ATOM 136 NZ LYS A 8 -1.740 17.425 0.183 1.00 33.42 N ATOM 0 H LYS A 8 1.995 13.551 3.933 1.00 61.34 H new ATOM 0 HA LYS A 8 1.572 14.289 1.095 1.00 63.32 H new ATOM 0 HB2 LYS A 8 2.999 15.800 3.320 1.00 20.54 H new ATOM 0 HB3 LYS A 8 3.063 16.247 1.626 1.00 20.54 H new ATOM 0 HG2 LYS A 8 0.591 16.194 3.391 1.00 55.34 H new ATOM 0 HG3 LYS A 8 1.417 17.617 2.789 1.00 55.34 H new ATOM 0 HD2 LYS A 8 0.922 16.820 0.430 1.00 24.15 H new ATOM 0 HD3 LYS A 8 -0.041 15.529 1.121 1.00 24.15 H new ATOM 0 HE2 LYS A 8 -1.466 17.235 2.275 1.00 64.21 H new ATOM 0 HE3 LYS A 8 -0.519 18.510 1.532 1.00 64.21 H new ATOM 0 HZ1 LYS A 8 -2.539 18.082 0.292 1.00 33.42 H new ATOM 0 HZ2 LYS A 8 -1.184 17.692 -0.655 1.00 33.42 H new ATOM 0 HZ3 LYS A 8 -2.101 16.457 0.065 1.00 33.42 H new ATOM 150 N CYS A 9 4.508 13.854 2.542 1.00 45.55 N ATOM 151 CA CYS A 9 5.827 13.257 2.362 1.00 72.24 C ATOM 152 C CYS A 9 6.195 12.383 3.556 1.00 22.11 C ATOM 153 O CYS A 9 7.055 12.727 4.367 1.00 45.33 O ATOM 154 CB CYS A 9 6.882 14.347 2.167 1.00 33.02 C ATOM 155 SG CYS A 9 6.811 15.670 3.397 1.00 11.33 S ATOM 0 H CYS A 9 4.421 14.444 3.370 1.00 45.55 H new ATOM 0 HA CYS A 9 5.796 12.630 1.471 1.00 72.24 H new ATOM 0 HB2 CYS A 9 7.871 13.890 2.197 1.00 33.02 H new ATOM 0 HB3 CYS A 9 6.761 14.781 1.174 1.00 33.02 H new ATOM 0 HG CYS A 9 7.743 16.542 3.150 1.00 11.33 H new ATOM 161 N PRO A 10 5.528 11.225 3.670 1.00 24.32 N ATOM 162 CA PRO A 10 5.768 10.278 4.763 1.00 33.24 C ATOM 163 C PRO A 10 7.128 9.597 4.653 1.00 33.02 C ATOM 164 O PRO A 10 7.962 9.983 3.834 1.00 42.15 O ATOM 165 CB PRO A 10 4.642 9.254 4.598 1.00 21.34 C ATOM 166 CG PRO A 10 4.278 9.320 3.155 1.00 13.45 C ATOM 167 CD PRO A 10 4.490 10.750 2.740 1.00 13.15 C ATOM 0 HA PRO A 10 5.776 10.771 5.735 1.00 33.24 H new ATOM 0 HB2 PRO A 10 4.973 8.254 4.877 1.00 21.34 H new ATOM 0 HB3 PRO A 10 3.790 9.497 5.233 1.00 21.34 H new ATOM 0 HG2 PRO A 10 4.899 8.646 2.565 1.00 13.45 H new ATOM 0 HG3 PRO A 10 3.242 9.018 2.999 1.00 13.45 H new ATOM 0 HD2 PRO A 10 4.816 10.823 1.703 1.00 13.15 H new ATOM 0 HD3 PRO A 10 3.574 11.334 2.828 1.00 13.15 H new ATOM 175 N LEU A 11 7.345 8.582 5.483 1.00 51.25 N ATOM 176 CA LEU A 11 8.605 7.846 5.478 1.00 54.42 C ATOM 177 C LEU A 11 8.577 6.725 4.444 1.00 54.41 C ATOM 178 O LEU A 11 8.854 5.568 4.760 1.00 51.21 O ATOM 179 CB LEU A 11 8.886 7.269 6.866 1.00 35.50 C ATOM 180 CG LEU A 11 8.627 8.204 8.047 1.00 3.35 C ATOM 181 CD1 LEU A 11 7.548 7.634 8.954 1.00 32.11 C ATOM 182 CD2 LEU A 11 9.911 8.443 8.829 1.00 41.52 C ATOM 0 H LEU A 11 6.665 8.250 6.167 1.00 51.25 H new ATOM 0 HA LEU A 11 9.402 8.540 5.212 1.00 54.42 H new ATOM 0 HB2 LEU A 11 8.276 6.375 6.996 1.00 35.50 H new ATOM 0 HB3 LEU A 11 9.928 6.952 6.901 1.00 35.50 H new ATOM 0 HG LEU A 11 8.277 9.160 7.658 1.00 3.35 H new ATOM 0 HD11 LEU A 11 7.378 8.314 9.789 1.00 32.11 H new ATOM 0 HD12 LEU A 11 6.624 7.515 8.389 1.00 32.11 H new ATOM 0 HD13 LEU A 11 7.868 6.664 9.335 1.00 32.11 H new ATOM 0 HD21 LEU A 11 9.708 9.111 9.666 1.00 41.52 H new ATOM 0 HD22 LEU A 11 10.290 7.493 9.206 1.00 41.52 H new ATOM 0 HD23 LEU A 11 10.656 8.897 8.175 1.00 41.52 H new ATOM 194 N PHE A 12 8.242 7.077 3.207 1.00 71.32 N ATOM 195 CA PHE A 12 8.179 6.100 2.125 1.00 11.44 C ATOM 196 C PHE A 12 9.471 5.292 2.046 1.00 11.42 C ATOM 197 O PHE A 12 9.463 4.126 1.656 1.00 65.22 O ATOM 198 CB PHE A 12 7.921 6.802 0.791 1.00 55.35 C ATOM 199 CG PHE A 12 9.112 7.551 0.267 1.00 43.35 C ATOM 200 CD1 PHE A 12 9.957 6.971 -0.666 1.00 21.34 C ATOM 201 CD2 PHE A 12 9.388 8.836 0.707 1.00 61.14 C ATOM 202 CE1 PHE A 12 11.055 7.657 -1.150 1.00 54.32 C ATOM 203 CE2 PHE A 12 10.484 9.527 0.225 1.00 13.54 C ATOM 204 CZ PHE A 12 11.319 8.937 -0.703 1.00 54.11 C ATOM 0 H PHE A 12 8.010 8.030 2.929 1.00 71.32 H new ATOM 0 HA PHE A 12 7.356 5.416 2.333 1.00 11.44 H new ATOM 0 HB2 PHE A 12 7.615 6.061 0.053 1.00 55.35 H new ATOM 0 HB3 PHE A 12 7.089 7.496 0.910 1.00 55.35 H new ATOM 0 HD1 PHE A 12 9.755 5.971 -1.019 1.00 21.34 H new ATOM 0 HD2 PHE A 12 8.740 9.302 1.434 1.00 61.14 H new ATOM 0 HE1 PHE A 12 11.706 7.193 -1.877 1.00 54.32 H new ATOM 0 HE2 PHE A 12 10.687 10.529 0.574 1.00 13.54 H new ATOM 0 HZ PHE A 12 12.177 9.475 -1.079 1.00 54.11 H new ATOM 214 N GLY A 13 10.580 5.923 2.420 1.00 43.13 N ATOM 215 CA GLY A 13 11.865 5.249 2.383 1.00 31.13 C ATOM 216 C GLY A 13 11.863 3.955 3.173 1.00 4.33 C ATOM 217 O GLY A 13 12.578 3.011 2.836 1.00 43.55 O ATOM 0 H GLY A 13 10.612 6.888 2.748 1.00 43.13 H new ATOM 0 HA2 GLY A 13 12.132 5.039 1.347 1.00 31.13 H new ATOM 0 HA3 GLY A 13 12.632 5.913 2.781 1.00 31.13 H new ATOM 221 N LYS A 14 11.059 3.910 4.230 1.00 4.42 N ATOM 222 CA LYS A 14 10.967 2.723 5.072 1.00 2.51 C ATOM 223 C LYS A 14 9.771 1.865 4.673 1.00 23.11 C ATOM 224 O LYS A 14 9.231 1.119 5.488 1.00 31.24 O ATOM 225 CB LYS A 14 10.852 3.125 6.544 1.00 12.03 C ATOM 226 CG LYS A 14 11.838 4.203 6.960 1.00 55.32 C ATOM 227 CD LYS A 14 13.273 3.713 6.866 1.00 34.13 C ATOM 228 CE LYS A 14 14.244 4.715 7.471 1.00 65.41 C ATOM 229 NZ LYS A 14 14.819 5.622 6.439 1.00 14.45 N ATOM 0 H LYS A 14 10.461 4.682 4.524 1.00 4.42 H new ATOM 0 HA LYS A 14 11.875 2.137 4.932 1.00 2.51 H new ATOM 0 HB2 LYS A 14 9.839 3.477 6.737 1.00 12.03 H new ATOM 0 HB3 LYS A 14 11.007 2.243 7.166 1.00 12.03 H new ATOM 0 HG2 LYS A 14 11.710 5.079 6.325 1.00 55.32 H new ATOM 0 HG3 LYS A 14 11.626 4.516 7.982 1.00 55.32 H new ATOM 0 HD2 LYS A 14 13.367 2.757 7.381 1.00 34.13 H new ATOM 0 HD3 LYS A 14 13.532 3.539 5.822 1.00 34.13 H new ATOM 0 HE2 LYS A 14 13.730 5.306 8.229 1.00 65.41 H new ATOM 0 HE3 LYS A 14 15.050 4.181 7.975 1.00 65.41 H new ATOM 0 HZ1 LYS A 14 15.476 6.290 6.891 1.00 14.45 H new ATOM 0 HZ2 LYS A 14 15.331 5.060 5.729 1.00 14.45 H new ATOM 0 HZ3 LYS A 14 14.053 6.150 5.975 1.00 14.45 H new ATOM 243 N GLY A 15 9.363 1.975 3.412 1.00 5.13 N ATOM 244 CA GLY A 15 8.235 1.202 2.927 1.00 1.14 C ATOM 245 C GLY A 15 8.409 -0.286 3.160 1.00 52.32 C ATOM 246 O GLY A 15 7.513 -0.949 3.680 1.00 14.42 O ATOM 0 H GLY A 15 9.794 2.586 2.718 1.00 5.13 H new ATOM 0 HA2 GLY A 15 7.326 1.541 3.424 1.00 1.14 H new ATOM 0 HA3 GLY A 15 8.103 1.387 1.861 1.00 1.14 H new ATOM 250 N GLY A 16 9.566 -0.813 2.771 1.00 0.12 N ATOM 251 CA GLY A 16 9.832 -2.229 2.947 1.00 44.42 C ATOM 252 C GLY A 16 10.330 -2.887 1.675 1.00 35.12 C ATOM 253 O GLY A 16 10.514 -4.103 1.629 1.00 24.25 O ATOM 0 H GLY A 16 10.323 -0.285 2.337 1.00 0.12 H new ATOM 0 HA2 GLY A 16 10.573 -2.361 3.735 1.00 44.42 H new ATOM 0 HA3 GLY A 16 8.922 -2.728 3.279 1.00 44.42 H new TER 257 GLY A 16