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+ -106:sc= -1.15 (180deg=-3.93!) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 6.239 1.921 -3.697 1.00 33.31 N ATOM 2 CA VAL A 1 4.805 1.798 -3.465 1.00 15.31 C ATOM 3 C VAL A 1 4.306 2.887 -2.521 1.00 75.33 C ATOM 4 O VAL A 1 5.081 3.720 -2.053 1.00 52.15 O ATOM 5 CB VAL A 1 4.447 0.421 -2.877 1.00 33.54 C ATOM 6 CG1 VAL A 1 4.619 -0.669 -3.924 1.00 43.22 C ATOM 7 CG2 VAL A 1 5.295 0.130 -1.648 1.00 63.51 C ATOM 0 H1 VAL A 1 6.405 2.297 -4.652 1.00 33.31 H new ATOM 0 H2 VAL A 1 6.650 2.568 -2.994 1.00 33.31 H new ATOM 0 H3 VAL A 1 6.686 0.986 -3.611 1.00 33.31 H new ATOM 0 HA VAL A 1 4.317 1.909 -4.434 1.00 15.31 H new ATOM 0 HB VAL A 1 3.400 0.437 -2.573 1.00 33.54 H new ATOM 0 HG11 VAL A 1 4.361 -1.635 -3.489 1.00 43.22 H new ATOM 0 HG12 VAL A 1 3.964 -0.466 -4.771 1.00 43.22 H new ATOM 0 HG13 VAL A 1 5.655 -0.688 -4.262 1.00 43.22 H new ATOM 0 HG21 VAL A 1 5.029 -0.847 -1.245 1.00 63.51 H new ATOM 0 HG22 VAL A 1 6.349 0.134 -1.924 1.00 63.51 H new ATOM 0 HG23 VAL A 1 5.115 0.895 -0.893 1.00 63.51 H new ATOM 17 N ALA A 2 3.006 2.873 -2.245 1.00 75.35 N ATOM 18 CA ALA A 2 2.403 3.857 -1.355 1.00 51.13 C ATOM 19 C ALA A 2 2.314 3.326 0.071 1.00 34.51 C ATOM 20 O ALA A 2 1.348 3.597 0.785 1.00 23.34 O ATOM 21 CB ALA A 2 1.023 4.251 -1.861 1.00 40.21 C ATOM 0 H ALA A 2 2.350 2.191 -2.625 1.00 75.35 H new ATOM 0 HA ALA A 2 3.041 4.741 -1.346 1.00 51.13 H new ATOM 0 HB1 ALA A 2 0.584 4.986 -1.187 1.00 40.21 H new ATOM 0 HB2 ALA A 2 1.110 4.680 -2.859 1.00 40.21 H new ATOM 0 HB3 ALA A 2 0.384 3.369 -1.900 1.00 40.21 H new ATOM 27 N ARG A 3 3.326 2.567 0.479 1.00 34.23 N ATOM 28 CA ARG A 3 3.360 1.996 1.820 1.00 32.42 C ATOM 29 C ARG A 3 3.135 3.074 2.876 1.00 33.34 C ATOM 30 O ARG A 3 2.331 2.902 3.792 1.00 53.24 O ATOM 31 CB ARG A 3 4.699 1.297 2.066 1.00 14.32 C ATOM 32 CG ARG A 3 5.905 2.165 1.748 1.00 64.45 C ATOM 33 CD ARG A 3 7.196 1.362 1.796 1.00 4.54 C ATOM 34 NE ARG A 3 8.152 1.921 2.749 1.00 43.23 N ATOM 35 CZ ARG A 3 9.366 1.421 2.950 1.00 4.44 C ATOM 36 NH1 ARG A 3 9.771 0.358 2.269 1.00 14.14 N ATOM 37 NH2 ARG A 3 10.179 1.986 3.834 1.00 21.14 N ATOM 0 H ARG A 3 4.133 2.333 -0.100 1.00 34.23 H new ATOM 0 HA ARG A 3 2.556 1.264 1.896 1.00 32.42 H new ATOM 0 HB2 ARG A 3 4.751 0.986 3.109 1.00 14.32 H new ATOM 0 HB3 ARG A 3 4.744 0.392 1.461 1.00 14.32 H new ATOM 0 HG2 ARG A 3 5.786 2.607 0.759 1.00 64.45 H new ATOM 0 HG3 ARG A 3 5.960 2.988 2.460 1.00 64.45 H new ATOM 0 HD2 ARG A 3 6.972 0.331 2.070 1.00 4.54 H new ATOM 0 HD3 ARG A 3 7.645 1.338 0.803 1.00 4.54 H new ATOM 0 HE ARG A 3 7.872 2.740 3.289 1.00 43.23 H new ATOM 0 HH11 ARG A 3 9.150 -0.079 1.588 1.00 14.14 H new ATOM 0 HH12 ARG A 3 10.704 -0.023 2.426 1.00 14.14 H new ATOM 0 HH21 ARG A 3 9.872 2.804 4.359 1.00 21.14 H new ATOM 0 HH22 ARG A 3 11.111 1.602 3.988 1.00 21.14 H new ATOM 51 N GLY A 4 3.852 4.185 2.742 1.00 14.52 N ATOM 52 CA GLY A 4 3.716 5.275 3.692 1.00 62.52 C ATOM 53 C GLY A 4 3.263 6.563 3.035 1.00 10.31 C ATOM 54 O GLY A 4 4.036 7.514 2.920 1.00 42.21 O ATOM 0 H GLY A 4 4.525 4.350 1.993 1.00 14.52 H new ATOM 0 HA2 GLY A 4 3.000 4.993 4.464 1.00 62.52 H new ATOM 0 HA3 GLY A 4 4.672 5.441 4.189 1.00 62.52 H new ATOM 58 N TRP A 5 2.008 6.595 2.602 1.00 32.03 N ATOM 59 CA TRP A 5 1.454 7.777 1.952 1.00 75.23 C ATOM 60 C TRP A 5 0.386 8.428 2.824 1.00 2.31 C ATOM 61 O TRP A 5 -0.623 8.924 2.322 1.00 2.22 O ATOM 62 CB TRP A 5 0.861 7.405 0.592 1.00 71.24 C ATOM 63 CG TRP A 5 1.222 8.369 -0.498 1.00 23.14 C ATOM 64 CD1 TRP A 5 2.478 8.767 -0.856 1.00 44.11 C ATOM 65 CD2 TRP A 5 0.317 9.057 -1.368 1.00 3.02 C ATOM 66 NE1 TRP A 5 2.409 9.662 -1.897 1.00 31.50 N ATOM 67 CE2 TRP A 5 1.094 9.855 -2.230 1.00 4.41 C ATOM 68 CE3 TRP A 5 -1.073 9.075 -1.504 1.00 53.03 C ATOM 69 CZ2 TRP A 5 0.525 10.662 -3.212 1.00 3.24 C ATOM 70 CZ3 TRP A 5 -1.637 9.877 -2.479 1.00 24.51 C ATOM 71 CH2 TRP A 5 -0.839 10.660 -3.323 1.00 4.52 C ATOM 0 H TRP A 5 1.355 5.816 2.689 1.00 32.03 H new ATOM 0 HA TRP A 5 2.263 8.493 1.805 1.00 75.23 H new ATOM 0 HB2 TRP A 5 1.205 6.409 0.314 1.00 71.24 H new ATOM 0 HB3 TRP A 5 -0.224 7.355 0.678 1.00 71.24 H new ATOM 0 HD1 TRP A 5 3.391 8.428 -0.390 1.00 44.11 H new ATOM 0 HE1 TRP A 5 3.207 10.110 -2.348 1.00 31.50 H new ATOM 0 HE3 TRP A 5 -1.696 8.473 -0.859 1.00 53.03 H new ATOM 0 HZ2 TRP A 5 1.138 11.268 -3.863 1.00 3.24 H new ATOM 0 HZ3 TRP A 5 -2.711 9.900 -2.592 1.00 24.51 H new ATOM 0 HH2 TRP A 5 -1.310 11.274 -4.076 1.00 4.52 H new ATOM 82 N LYS A 6 0.614 8.424 4.133 1.00 45.30 N ATOM 83 CA LYS A 6 -0.327 9.016 5.076 1.00 2.31 C ATOM 84 C LYS A 6 -0.698 10.435 4.657 1.00 44.14 C ATOM 85 O LYS A 6 -1.793 10.676 4.149 1.00 12.14 O ATOM 86 CB LYS A 6 0.271 9.030 6.485 1.00 62.52 C ATOM 87 CG LYS A 6 -0.724 9.419 7.564 1.00 4.33 C ATOM 88 CD LYS A 6 -1.949 8.520 7.545 1.00 45.44 C ATOM 89 CE LYS A 6 -2.248 7.956 8.925 1.00 63.42 C ATOM 90 NZ LYS A 6 -2.879 6.609 8.848 1.00 14.21 N ATOM 0 H LYS A 6 1.443 8.017 4.565 1.00 45.30 H new ATOM 0 HA LYS A 6 -1.231 8.408 5.077 1.00 2.31 H new ATOM 0 HB2 LYS A 6 0.671 8.041 6.711 1.00 62.52 H new ATOM 0 HB3 LYS A 6 1.110 9.726 6.508 1.00 62.52 H new ATOM 0 HG2 LYS A 6 -0.244 9.360 8.541 1.00 4.33 H new ATOM 0 HG3 LYS A 6 -1.030 10.455 7.421 1.00 4.33 H new ATOM 0 HD2 LYS A 6 -2.810 9.084 7.187 1.00 45.44 H new ATOM 0 HD3 LYS A 6 -1.790 7.702 6.843 1.00 45.44 H new ATOM 0 HE2 LYS A 6 -1.324 7.892 9.499 1.00 63.42 H new ATOM 0 HE3 LYS A 6 -2.910 8.637 9.460 1.00 63.42 H new ATOM 0 HZ1 LYS A 6 -3.067 6.258 9.809 1.00 14.21 H new ATOM 0 HZ2 LYS A 6 -3.774 6.674 8.322 1.00 14.21 H new ATOM 0 HZ3 LYS A 6 -2.237 5.952 8.360 1.00 14.21 H new ATOM 104 N ARG A 7 0.222 11.370 4.870 1.00 4.11 N ATOM 105 CA ARG A 7 -0.008 12.765 4.514 1.00 75.24 C ATOM 106 C ARG A 7 1.045 13.255 3.524 1.00 32.51 C ATOM 107 O ARG A 7 0.784 13.363 2.326 1.00 61.02 O ATOM 108 CB ARG A 7 0.006 13.643 5.766 1.00 31.33 C ATOM 109 CG ARG A 7 -1.376 13.907 6.341 1.00 74.13 C ATOM 110 CD ARG A 7 -1.460 13.495 7.802 1.00 35.40 C ATOM 111 NE ARG A 7 -2.843 13.357 8.253 1.00 4.13 N ATOM 112 CZ ARG A 7 -3.637 14.389 8.513 1.00 0.53 C ATOM 113 NH1 ARG A 7 -3.188 15.629 8.367 1.00 34.43 N ATOM 114 NH2 ARG A 7 -4.883 14.183 8.920 1.00 11.40 N ATOM 0 H ARG A 7 1.134 11.187 5.288 1.00 4.11 H new ATOM 0 HA ARG A 7 -0.987 12.835 4.041 1.00 75.24 H new ATOM 0 HB2 ARG A 7 0.622 13.165 6.528 1.00 31.33 H new ATOM 0 HB3 ARG A 7 0.478 14.596 5.526 1.00 31.33 H new ATOM 0 HG2 ARG A 7 -1.614 14.966 6.246 1.00 74.13 H new ATOM 0 HG3 ARG A 7 -2.122 13.360 5.764 1.00 74.13 H new ATOM 0 HD2 ARG A 7 -0.937 12.549 7.943 1.00 35.40 H new ATOM 0 HD3 ARG A 7 -0.950 14.236 8.418 1.00 35.40 H new ATOM 0 HE ARG A 7 -3.219 12.417 8.375 1.00 4.13 H new ATOM 0 HH11 ARG A 7 -2.231 15.791 8.054 1.00 34.43 H new ATOM 0 HH12 ARG A 7 -3.800 16.420 8.567 1.00 34.43 H new ATOM 0 HH21 ARG A 7 -5.232 13.231 9.033 1.00 11.40 H new ATOM 0 HH22 ARG A 7 -5.492 14.976 9.119 1.00 11.40 H new ATOM 128 N LYS A 8 2.236 13.550 4.034 1.00 71.22 N ATOM 129 CA LYS A 8 3.330 14.027 3.197 1.00 52.45 C ATOM 130 C LYS A 8 4.330 12.910 2.917 1.00 35.35 C ATOM 131 O LYS A 8 5.082 12.966 1.944 1.00 72.31 O ATOM 132 CB LYS A 8 4.039 15.204 3.871 1.00 62.12 C ATOM 133 CG LYS A 8 4.850 14.806 5.092 1.00 11.42 C ATOM 134 CD LYS A 8 4.830 15.894 6.153 1.00 43.33 C ATOM 135 CE LYS A 8 4.967 15.312 7.551 1.00 4.02 C ATOM 136 NZ LYS A 8 4.907 16.368 8.600 1.00 63.41 N ATOM 0 H LYS A 8 2.468 13.467 5.024 1.00 71.22 H new ATOM 0 HA LYS A 8 2.909 14.359 2.248 1.00 52.45 H new ATOM 0 HB2 LYS A 8 4.699 15.683 3.147 1.00 62.12 H new ATOM 0 HB3 LYS A 8 3.296 15.945 4.164 1.00 62.12 H new ATOM 0 HG2 LYS A 8 4.451 13.882 5.510 1.00 11.42 H new ATOM 0 HG3 LYS A 8 5.879 14.604 4.796 1.00 11.42 H new ATOM 0 HD2 LYS A 8 5.642 16.597 5.969 1.00 43.33 H new ATOM 0 HD3 LYS A 8 3.899 16.456 6.082 1.00 43.33 H new ATOM 0 HE2 LYS A 8 4.173 14.585 7.721 1.00 4.02 H new ATOM 0 HE3 LYS A 8 5.912 14.775 7.630 1.00 4.02 H new ATOM 0 HZ1 LYS A 8 5.004 15.931 9.539 1.00 63.41 H new ATOM 0 HZ2 LYS A 8 5.680 17.048 8.453 1.00 63.41 H new ATOM 0 HZ3 LYS A 8 3.995 16.864 8.542 1.00 63.41 H new ATOM 150 N CYS A 9 4.331 11.896 3.776 1.00 61.12 N ATOM 151 CA CYS A 9 5.238 10.764 3.621 1.00 42.22 C ATOM 152 C CYS A 9 5.177 10.209 2.202 1.00 62.14 C ATOM 153 O CYS A 9 4.122 9.810 1.710 1.00 75.43 O ATOM 154 CB CYS A 9 4.893 9.665 4.627 1.00 54.33 C ATOM 155 SG CYS A 9 5.342 10.059 6.333 1.00 31.13 S ATOM 0 H CYS A 9 3.714 11.835 4.586 1.00 61.12 H new ATOM 0 HA CYS A 9 6.252 11.114 3.811 1.00 42.22 H new ATOM 0 HB2 CYS A 9 3.822 9.468 4.581 1.00 54.33 H new ATOM 0 HB3 CYS A 9 5.399 8.746 4.332 1.00 54.33 H new ATOM 0 HG CYS A 9 5.009 9.070 7.109 1.00 31.13 H new ATOM 161 N PRO A 10 6.335 10.184 1.525 1.00 23.45 N ATOM 162 CA PRO A 10 6.440 9.681 0.153 1.00 73.45 C ATOM 163 C PRO A 10 6.247 8.170 0.072 1.00 11.14 C ATOM 164 O PRO A 10 5.805 7.538 1.033 1.00 1.41 O ATOM 165 CB PRO A 10 7.865 10.060 -0.257 1.00 11.20 C ATOM 166 CG PRO A 10 8.617 10.149 1.026 1.00 12.01 C ATOM 167 CD PRO A 10 7.632 10.644 2.049 1.00 23.45 C ATOM 0 HA PRO A 10 5.670 10.101 -0.494 1.00 73.45 H new ATOM 0 HB2 PRO A 10 8.299 9.311 -0.919 1.00 11.20 H new ATOM 0 HB3 PRO A 10 7.884 11.009 -0.793 1.00 11.20 H new ATOM 0 HG2 PRO A 10 9.020 9.177 1.310 1.00 12.01 H new ATOM 0 HG3 PRO A 10 9.463 10.831 0.936 1.00 12.01 H new ATOM 0 HD2 PRO A 10 7.836 10.230 3.036 1.00 23.45 H new ATOM 0 HD3 PRO A 10 7.664 11.729 2.146 1.00 23.45 H new ATOM 175 N LEU A 11 6.581 7.596 -1.078 1.00 51.11 N ATOM 176 CA LEU A 11 6.445 6.158 -1.284 1.00 0.24 C ATOM 177 C LEU A 11 7.028 5.382 -0.107 1.00 3.42 C ATOM 178 O LEU A 11 6.293 4.847 0.723 1.00 11.20 O ATOM 179 CB LEU A 11 7.141 5.740 -2.580 1.00 2.31 C ATOM 180 CG LEU A 11 6.453 6.164 -3.878 1.00 44.50 C ATOM 181 CD1 LEU A 11 7.212 7.306 -4.536 1.00 5.42 C ATOM 182 CD2 LEU A 11 6.335 4.983 -4.829 1.00 75.24 C ATOM 0 H LEU A 11 6.948 8.104 -1.883 1.00 51.11 H new ATOM 0 HA LEU A 11 5.383 5.926 -1.358 1.00 0.24 H new ATOM 0 HB2 LEU A 11 8.150 6.152 -2.576 1.00 2.31 H new ATOM 0 HB3 LEU A 11 7.239 4.654 -2.582 1.00 2.31 H new ATOM 0 HG LEU A 11 5.449 6.513 -3.637 1.00 44.50 H new ATOM 0 HD11 LEU A 11 6.708 7.594 -5.458 1.00 5.42 H new ATOM 0 HD12 LEU A 11 7.245 8.159 -3.858 1.00 5.42 H new ATOM 0 HD13 LEU A 11 8.228 6.984 -4.764 1.00 5.42 H new ATOM 0 HD21 LEU A 11 5.843 5.303 -5.747 1.00 75.24 H new ATOM 0 HD22 LEU A 11 7.330 4.604 -5.063 1.00 75.24 H new ATOM 0 HD23 LEU A 11 5.748 4.194 -4.359 1.00 75.24 H new ATOM 194 N PHE A 12 8.354 5.328 -0.040 1.00 23.40 N ATOM 195 CA PHE A 12 9.037 4.619 1.036 1.00 31.51 C ATOM 196 C PHE A 12 9.930 5.566 1.831 1.00 3.30 C ATOM 197 O PHE A 12 11.128 5.328 1.982 1.00 52.12 O ATOM 198 CB PHE A 12 9.872 3.469 0.469 1.00 75.54 C ATOM 199 CG PHE A 12 10.706 3.861 -0.717 1.00 12.41 C ATOM 200 CD1 PHE A 12 12.027 4.246 -0.554 1.00 60.53 C ATOM 201 CD2 PHE A 12 10.169 3.847 -1.994 1.00 55.20 C ATOM 202 CE1 PHE A 12 12.798 4.607 -1.643 1.00 53.42 C ATOM 203 CE2 PHE A 12 10.934 4.208 -3.087 1.00 24.54 C ATOM 204 CZ PHE A 12 12.250 4.589 -2.911 1.00 1.31 C ATOM 0 H PHE A 12 8.977 5.767 -0.718 1.00 23.40 H new ATOM 0 HA PHE A 12 8.280 4.213 1.707 1.00 31.51 H new ATOM 0 HB2 PHE A 12 10.526 3.085 1.252 1.00 75.54 H new ATOM 0 HB3 PHE A 12 9.207 2.655 0.182 1.00 75.54 H new ATOM 0 HD1 PHE A 12 12.459 4.264 0.436 1.00 60.53 H new ATOM 0 HD2 PHE A 12 9.140 3.550 -2.137 1.00 55.20 H new ATOM 0 HE1 PHE A 12 13.827 4.903 -1.503 1.00 53.42 H new ATOM 0 HE2 PHE A 12 10.503 4.192 -4.077 1.00 24.54 H new ATOM 0 HZ PHE A 12 12.850 4.872 -3.763 1.00 1.31 H new ATOM 214 N GLY A 13 9.338 6.644 2.337 1.00 33.44 N ATOM 215 CA GLY A 13 10.094 7.612 3.110 1.00 72.11 C ATOM 216 C GLY A 13 10.315 7.166 4.542 1.00 52.03 C ATOM 217 O GLY A 13 11.327 7.503 5.156 1.00 63.21 O ATOM 0 H GLY A 13 8.348 6.864 2.225 1.00 33.44 H new ATOM 0 HA2 GLY A 13 11.059 7.780 2.632 1.00 72.11 H new ATOM 0 HA3 GLY A 13 9.567 8.566 3.107 1.00 72.11 H new ATOM 221 N LYS A 14 9.364 6.407 5.077 1.00 44.13 N ATOM 222 CA LYS A 14 9.458 5.914 6.446 1.00 44.03 C ATOM 223 C LYS A 14 10.712 5.066 6.634 1.00 45.42 C ATOM 224 O LYS A 14 11.240 4.957 7.740 1.00 15.30 O ATOM 225 CB LYS A 14 8.217 5.093 6.800 1.00 32.51 C ATOM 226 CG LYS A 14 8.108 3.790 6.026 1.00 54.43 C ATOM 227 CD LYS A 14 6.902 2.978 6.468 1.00 50.12 C ATOM 228 CE LYS A 14 7.298 1.877 7.440 1.00 53.22 C ATOM 229 NZ LYS A 14 7.609 0.602 6.737 1.00 73.13 N ATOM 0 H LYS A 14 8.519 6.120 4.583 1.00 44.13 H new ATOM 0 HA LYS A 14 9.519 6.775 7.112 1.00 44.03 H new ATOM 0 HB2 LYS A 14 8.230 4.872 7.867 1.00 32.51 H new ATOM 0 HB3 LYS A 14 7.328 5.694 6.610 1.00 32.51 H new ATOM 0 HG2 LYS A 14 8.033 4.004 4.960 1.00 54.43 H new ATOM 0 HG3 LYS A 14 9.015 3.203 6.170 1.00 54.43 H new ATOM 0 HD2 LYS A 14 6.172 3.636 6.939 1.00 50.12 H new ATOM 0 HD3 LYS A 14 6.418 2.538 5.596 1.00 50.12 H new ATOM 0 HE2 LYS A 14 8.167 2.196 8.015 1.00 53.22 H new ATOM 0 HE3 LYS A 14 6.488 1.712 8.151 1.00 53.22 H new ATOM 0 HZ1 LYS A 14 7.874 -0.123 7.434 1.00 73.13 H new ATOM 0 HZ2 LYS A 14 6.772 0.284 6.208 1.00 73.13 H new ATOM 0 HZ3 LYS A 14 8.398 0.753 6.077 1.00 73.13 H new ATOM 243 N GLY A 15 11.186 4.469 5.545 1.00 65.34 N ATOM 244 CA GLY A 15 12.376 3.640 5.611 1.00 31.14 C ATOM 245 C GLY A 15 13.653 4.457 5.610 1.00 33.13 C ATOM 246 O GLY A 15 14.453 4.373 6.541 1.00 33.40 O ATOM 0 H GLY A 15 10.767 4.544 4.618 1.00 65.34 H new ATOM 0 HA2 GLY A 15 12.340 3.029 6.513 1.00 31.14 H new ATOM 0 HA3 GLY A 15 12.386 2.956 4.763 1.00 31.14 H new ATOM 250 N GLY A 16 13.845 5.250 4.560 1.00 23.24 N ATOM 251 CA GLY A 16 15.037 6.072 4.461 1.00 53.42 C ATOM 252 C GLY A 16 16.255 5.279 4.032 1.00 21.25 C ATOM 253 O GLY A 16 17.254 5.226 4.750 1.00 13.43 O ATOM 0 H GLY A 16 13.197 5.338 3.777 1.00 23.24 H new ATOM 0 HA2 GLY A 16 14.861 6.877 3.747 1.00 53.42 H new ATOM 0 HA3 GLY A 16 15.233 6.539 5.426 1.00 53.42 H new TER 257 GLY A 16