USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=4 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+ 177:sc= -0.609 (180deg=-0.623) USER MOD Single : A 6 LYS NZ :NH3+ 165:sc= -0.0098 (180deg=-0.113) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 180:sc= -0.915 USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0.104 (180deg=0.102) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.556 1.533 -5.277 1.00 74.12 N ATOM 2 CA VAL A 1 3.564 1.086 -3.889 1.00 53.52 C ATOM 3 C VAL A 1 2.974 2.148 -2.967 1.00 72.42 C ATOM 4 O VAL A 1 3.258 3.336 -3.110 1.00 44.31 O ATOM 5 CB VAL A 1 4.990 0.747 -3.417 1.00 41.40 C ATOM 6 CG1 VAL A 1 5.551 -0.424 -4.209 1.00 54.12 C ATOM 7 CG2 VAL A 1 5.894 1.965 -3.538 1.00 23.33 C ATOM 0 H1 VAL A 1 4.009 0.813 -5.876 1.00 74.12 H new ATOM 0 H2 VAL A 1 2.575 1.676 -5.590 1.00 74.12 H new ATOM 0 H3 VAL A 1 4.079 2.428 -5.356 1.00 74.12 H new ATOM 0 HA VAL A 1 2.950 0.186 -3.842 1.00 53.52 H new ATOM 0 HB VAL A 1 4.947 0.457 -2.367 1.00 41.40 H new ATOM 0 HG11 VAL A 1 6.559 -0.649 -3.861 1.00 54.12 H new ATOM 0 HG12 VAL A 1 4.915 -1.298 -4.067 1.00 54.12 H new ATOM 0 HG13 VAL A 1 5.581 -0.166 -5.268 1.00 54.12 H new ATOM 0 HG21 VAL A 1 6.898 1.708 -3.200 1.00 23.33 H new ATOM 0 HG22 VAL A 1 5.933 2.288 -4.578 1.00 23.33 H new ATOM 0 HG23 VAL A 1 5.500 2.773 -2.922 1.00 23.33 H new ATOM 17 N ALA A 2 2.150 1.709 -2.020 1.00 45.54 N ATOM 18 CA ALA A 2 1.522 2.621 -1.073 1.00 0.33 C ATOM 19 C ALA A 2 1.973 2.327 0.354 1.00 42.11 C ATOM 20 O ALA A 2 1.214 2.510 1.305 1.00 11.45 O ATOM 21 CB ALA A 2 0.007 2.530 -1.178 1.00 51.54 C ATOM 0 H ALA A 2 1.903 0.728 -1.889 1.00 45.54 H new ATOM 0 HA ALA A 2 1.833 3.635 -1.323 1.00 0.33 H new ATOM 0 HB1 ALA A 2 -0.449 3.217 -0.465 1.00 51.54 H new ATOM 0 HB2 ALA A 2 -0.304 2.796 -2.188 1.00 51.54 H new ATOM 0 HB3 ALA A 2 -0.313 1.512 -0.956 1.00 51.54 H new ATOM 27 N ARG A 3 3.213 1.869 0.495 1.00 11.40 N ATOM 28 CA ARG A 3 3.764 1.548 1.806 1.00 62.11 C ATOM 29 C ARG A 3 3.967 2.813 2.635 1.00 20.43 C ATOM 30 O ARG A 3 3.771 2.809 3.850 1.00 64.31 O ATOM 31 CB ARG A 3 5.093 0.805 1.656 1.00 50.03 C ATOM 32 CG ARG A 3 5.076 -0.259 0.571 1.00 64.41 C ATOM 33 CD ARG A 3 3.912 -1.221 0.751 1.00 0.33 C ATOM 34 NE ARG A 3 4.085 -2.443 -0.029 1.00 42.12 N ATOM 35 CZ ARG A 3 3.808 -2.533 -1.325 1.00 52.31 C ATOM 36 NH1 ARG A 3 3.347 -1.478 -1.983 1.00 11.45 N ATOM 37 NH2 ARG A 3 3.992 -3.680 -1.966 1.00 51.23 N ATOM 0 H ARG A 3 3.855 1.712 -0.282 1.00 11.40 H new ATOM 0 HA ARG A 3 3.052 0.905 2.324 1.00 62.11 H new ATOM 0 HB2 ARG A 3 5.880 1.526 1.434 1.00 50.03 H new ATOM 0 HB3 ARG A 3 5.348 0.338 2.607 1.00 50.03 H new ATOM 0 HG2 ARG A 3 5.007 0.218 -0.407 1.00 64.41 H new ATOM 0 HG3 ARG A 3 6.014 -0.814 0.590 1.00 64.41 H new ATOM 0 HD2 ARG A 3 3.812 -1.476 1.806 1.00 0.33 H new ATOM 0 HD3 ARG A 3 2.986 -0.729 0.453 1.00 0.33 H new ATOM 0 HE ARG A 3 4.438 -3.273 0.447 1.00 42.12 H new ATOM 0 HH11 ARG A 3 3.204 -0.594 -1.494 1.00 11.45 H new ATOM 0 HH12 ARG A 3 3.135 -1.550 -2.978 1.00 11.45 H new ATOM 0 HH21 ARG A 3 4.346 -4.494 -1.464 1.00 51.23 H new ATOM 0 HH22 ARG A 3 3.779 -3.748 -2.961 1.00 51.23 H new ATOM 51 N GLY A 4 4.361 3.894 1.970 1.00 64.03 N ATOM 52 CA GLY A 4 4.585 5.150 2.661 1.00 0.11 C ATOM 53 C GLY A 4 3.694 6.263 2.145 1.00 32.53 C ATOM 54 O GLY A 4 4.176 7.233 1.561 1.00 23.23 O ATOM 0 H GLY A 4 4.529 3.922 0.964 1.00 64.03 H new ATOM 0 HA2 GLY A 4 4.407 5.011 3.727 1.00 0.11 H new ATOM 0 HA3 GLY A 4 5.629 5.442 2.548 1.00 0.11 H new ATOM 58 N TRP A 5 2.391 6.121 2.359 1.00 12.54 N ATOM 59 CA TRP A 5 1.430 7.122 1.910 1.00 51.41 C ATOM 60 C TRP A 5 0.642 7.688 3.087 1.00 61.25 C ATOM 61 O TRP A 5 -0.541 8.004 2.960 1.00 32.53 O ATOM 62 CB TRP A 5 0.472 6.515 0.884 1.00 41.03 C ATOM 63 CG TRP A 5 -0.134 7.530 -0.037 1.00 43.54 C ATOM 64 CD1 TRP A 5 -1.456 7.853 -0.146 1.00 33.13 C ATOM 65 CD2 TRP A 5 0.561 8.354 -0.980 1.00 53.24 C ATOM 66 NE1 TRP A 5 -1.626 8.827 -1.099 1.00 50.44 N ATOM 67 CE2 TRP A 5 -0.404 9.153 -1.626 1.00 21.35 C ATOM 68 CE3 TRP A 5 1.903 8.496 -1.341 1.00 42.51 C ATOM 69 CZ2 TRP A 5 -0.066 10.077 -2.610 1.00 54.33 C ATOM 70 CZ3 TRP A 5 2.237 9.414 -2.319 1.00 15.31 C ATOM 71 CH2 TRP A 5 1.256 10.196 -2.944 1.00 35.41 C ATOM 0 H TRP A 5 1.976 5.323 2.840 1.00 12.54 H new ATOM 0 HA TRP A 5 1.984 7.936 1.443 1.00 51.41 H new ATOM 0 HB2 TRP A 5 1.008 5.772 0.293 1.00 41.03 H new ATOM 0 HB3 TRP A 5 -0.326 5.989 1.409 1.00 41.03 H new ATOM 0 HD1 TRP A 5 -2.252 7.408 0.433 1.00 33.13 H new ATOM 0 HE1 TRP A 5 -2.518 9.241 -1.371 1.00 50.44 H new ATOM 0 HE3 TRP A 5 2.666 7.899 -0.864 1.00 42.51 H new ATOM 0 HZ2 TRP A 5 -0.821 10.679 -3.093 1.00 54.33 H new ATOM 0 HZ3 TRP A 5 3.271 9.531 -2.606 1.00 15.31 H new ATOM 0 HH2 TRP A 5 1.549 10.906 -3.703 1.00 35.41 H new ATOM 82 N LYS A 6 1.305 7.814 4.231 1.00 21.41 N ATOM 83 CA LYS A 6 0.668 8.343 5.431 1.00 74.40 C ATOM 84 C LYS A 6 -0.020 9.673 5.141 1.00 45.05 C ATOM 85 O LYS A 6 -1.238 9.729 4.971 1.00 44.14 O ATOM 86 CB LYS A 6 1.701 8.523 6.545 1.00 20.22 C ATOM 87 CG LYS A 6 1.732 7.374 7.538 1.00 33.30 C ATOM 88 CD LYS A 6 3.056 7.313 8.280 1.00 63.10 C ATOM 89 CE LYS A 6 2.995 8.077 9.594 1.00 73.50 C ATOM 90 NZ LYS A 6 2.190 7.355 10.618 1.00 74.42 N ATOM 0 H LYS A 6 2.284 7.557 4.353 1.00 21.41 H new ATOM 0 HA LYS A 6 -0.087 7.627 5.756 1.00 74.40 H new ATOM 0 HB2 LYS A 6 2.689 8.633 6.098 1.00 20.22 H new ATOM 0 HB3 LYS A 6 1.488 9.449 7.080 1.00 20.22 H new ATOM 0 HG2 LYS A 6 0.918 7.489 8.254 1.00 33.30 H new ATOM 0 HG3 LYS A 6 1.565 6.434 7.013 1.00 33.30 H new ATOM 0 HD2 LYS A 6 3.318 6.273 8.475 1.00 63.10 H new ATOM 0 HD3 LYS A 6 3.845 7.728 7.653 1.00 63.10 H new ATOM 0 HE2 LYS A 6 4.006 8.233 9.971 1.00 73.50 H new ATOM 0 HE3 LYS A 6 2.563 9.063 9.421 1.00 73.50 H new ATOM 0 HZ1 LYS A 6 2.376 7.763 11.556 1.00 74.42 H new ATOM 0 HZ2 LYS A 6 1.179 7.448 10.394 1.00 74.42 H new ATOM 0 HZ3 LYS A 6 2.453 6.349 10.620 1.00 74.42 H new ATOM 104 N ARG A 7 0.769 10.741 5.084 1.00 42.24 N ATOM 105 CA ARG A 7 0.236 12.071 4.813 1.00 21.12 C ATOM 106 C ARG A 7 0.871 12.667 3.560 1.00 23.13 C ATOM 107 O ARG A 7 0.257 12.697 2.494 1.00 41.13 O ATOM 108 CB ARG A 7 0.478 12.994 6.009 1.00 25.30 C ATOM 109 CG ARG A 7 -0.408 12.687 7.205 1.00 71.42 C ATOM 110 CD ARG A 7 0.379 12.029 8.327 1.00 31.44 C ATOM 111 NE ARG A 7 1.369 12.934 8.906 1.00 74.35 N ATOM 112 CZ ARG A 7 2.067 12.656 10.001 1.00 41.12 C ATOM 113 NH1 ARG A 7 1.886 11.505 10.633 1.00 74.22 N ATOM 114 NH2 ARG A 7 2.950 13.531 10.466 1.00 71.14 N ATOM 0 H ARG A 7 1.779 10.711 5.222 1.00 42.24 H new ATOM 0 HA ARG A 7 -0.837 11.978 4.646 1.00 21.12 H new ATOM 0 HB2 ARG A 7 1.522 12.916 6.312 1.00 25.30 H new ATOM 0 HB3 ARG A 7 0.312 14.026 5.700 1.00 25.30 H new ATOM 0 HG2 ARG A 7 -0.862 13.609 7.569 1.00 71.42 H new ATOM 0 HG3 ARG A 7 -1.222 12.031 6.897 1.00 71.42 H new ATOM 0 HD2 ARG A 7 -0.308 11.698 9.106 1.00 31.44 H new ATOM 0 HD3 ARG A 7 0.881 11.140 7.945 1.00 31.44 H new ATOM 0 HE ARG A 7 1.533 13.828 8.444 1.00 74.35 H new ATOM 0 HH11 ARG A 7 1.209 10.830 10.279 1.00 74.22 H new ATOM 0 HH12 ARG A 7 2.424 11.295 11.474 1.00 74.22 H new ATOM 0 HH21 ARG A 7 3.093 14.418 9.982 1.00 71.14 H new ATOM 0 HH22 ARG A 7 3.486 13.317 11.307 1.00 71.14 H new ATOM 128 N LYS A 8 2.105 13.141 3.697 1.00 61.30 N ATOM 129 CA LYS A 8 2.825 13.735 2.577 1.00 2.53 C ATOM 130 C LYS A 8 3.872 12.771 2.030 1.00 62.23 C ATOM 131 O LYS A 8 4.469 13.017 0.981 1.00 54.34 O ATOM 132 CB LYS A 8 3.496 15.041 3.011 1.00 23.43 C ATOM 133 CG LYS A 8 4.473 14.869 4.162 1.00 53.00 C ATOM 134 CD LYS A 8 3.982 15.569 5.418 1.00 24.25 C ATOM 135 CE LYS A 8 4.509 16.993 5.504 1.00 14.35 C ATOM 136 NZ LYS A 8 4.332 17.568 6.867 1.00 43.42 N ATOM 0 H LYS A 8 2.627 13.125 4.573 1.00 61.30 H new ATOM 0 HA LYS A 8 2.105 13.948 1.787 1.00 2.53 H new ATOM 0 HB2 LYS A 8 4.023 15.470 2.159 1.00 23.43 H new ATOM 0 HB3 LYS A 8 2.726 15.756 3.302 1.00 23.43 H new ATOM 0 HG2 LYS A 8 4.613 13.808 4.367 1.00 53.00 H new ATOM 0 HG3 LYS A 8 5.446 15.269 3.878 1.00 53.00 H new ATOM 0 HD2 LYS A 8 2.892 15.582 5.426 1.00 24.25 H new ATOM 0 HD3 LYS A 8 4.301 15.008 6.297 1.00 24.25 H new ATOM 0 HE2 LYS A 8 5.566 17.006 5.239 1.00 14.35 H new ATOM 0 HE3 LYS A 8 3.990 17.617 4.776 1.00 14.35 H new ATOM 0 HZ1 LYS A 8 4.703 18.539 6.885 1.00 43.42 H new ATOM 0 HZ2 LYS A 8 3.321 17.579 7.110 1.00 43.42 H new ATOM 0 HZ3 LYS A 8 4.848 16.987 7.558 1.00 43.42 H new ATOM 150 N CYS A 9 4.089 11.673 2.745 1.00 64.33 N ATOM 151 CA CYS A 9 5.064 10.670 2.329 1.00 4.35 C ATOM 152 C CYS A 9 4.842 10.264 0.876 1.00 14.43 C ATOM 153 O CYS A 9 3.869 9.590 0.536 1.00 24.24 O ATOM 154 CB CYS A 9 4.979 9.440 3.234 1.00 12.11 C ATOM 155 SG CYS A 9 5.148 9.807 4.997 1.00 64.45 S ATOM 0 H CYS A 9 3.604 11.454 3.615 1.00 64.33 H new ATOM 0 HA CYS A 9 6.058 11.108 2.416 1.00 4.35 H new ATOM 0 HB2 CYS A 9 4.022 8.945 3.067 1.00 12.11 H new ATOM 0 HB3 CYS A 9 5.758 8.735 2.944 1.00 12.11 H new ATOM 0 HG CYS A 9 5.060 8.704 5.680 1.00 64.45 H new ATOM 161 N PRO A 10 5.762 10.686 -0.004 1.00 20.33 N ATOM 162 CA PRO A 10 5.687 10.379 -1.435 1.00 64.12 C ATOM 163 C PRO A 10 5.942 8.904 -1.726 1.00 63.10 C ATOM 164 O PRO A 10 5.173 8.259 -2.440 1.00 13.22 O ATOM 165 CB PRO A 10 6.796 11.243 -2.041 1.00 62.24 C ATOM 166 CG PRO A 10 7.766 11.450 -0.929 1.00 54.14 C ATOM 167 CD PRO A 10 6.947 11.494 0.331 1.00 32.41 C ATOM 0 HA PRO A 10 4.697 10.582 -1.844 1.00 64.12 H new ATOM 0 HB2 PRO A 10 7.266 10.746 -2.889 1.00 62.24 H new ATOM 0 HB3 PRO A 10 6.404 12.192 -2.406 1.00 62.24 H new ATOM 0 HG2 PRO A 10 8.496 10.641 -0.892 1.00 54.14 H new ATOM 0 HG3 PRO A 10 8.324 12.377 -1.065 1.00 54.14 H new ATOM 0 HD2 PRO A 10 7.491 11.077 1.179 1.00 32.41 H new ATOM 0 HD3 PRO A 10 6.675 12.515 0.598 1.00 32.41 H new ATOM 175 N LEU A 11 7.026 8.375 -1.169 1.00 71.40 N ATOM 176 CA LEU A 11 7.382 6.974 -1.368 1.00 42.12 C ATOM 177 C LEU A 11 7.450 6.235 -0.036 1.00 35.51 C ATOM 178 O LEU A 11 6.523 5.512 0.333 1.00 41.14 O ATOM 179 CB LEU A 11 8.725 6.867 -2.092 1.00 43.04 C ATOM 180 CG LEU A 11 8.680 7.007 -3.614 1.00 44.43 C ATOM 181 CD1 LEU A 11 9.966 7.633 -4.131 1.00 4.51 C ATOM 182 CD2 LEU A 11 8.444 5.654 -4.268 1.00 70.30 C ATOM 0 H LEU A 11 7.673 8.895 -0.576 1.00 71.40 H new ATOM 0 HA LEU A 11 6.608 6.511 -1.980 1.00 42.12 H new ATOM 0 HB2 LEU A 11 9.391 7.634 -1.696 1.00 43.04 H new ATOM 0 HB3 LEU A 11 9.170 5.902 -1.849 1.00 43.04 H new ATOM 0 HG LEU A 11 7.850 7.664 -3.874 1.00 44.43 H new ATOM 0 HD11 LEU A 11 9.916 7.725 -5.216 1.00 4.51 H new ATOM 0 HD12 LEU A 11 10.093 8.621 -3.689 1.00 4.51 H new ATOM 0 HD13 LEU A 11 10.813 7.002 -3.859 1.00 4.51 H new ATOM 0 HD21 LEU A 11 8.415 5.773 -5.351 1.00 70.30 H new ATOM 0 HD22 LEU A 11 9.253 4.974 -3.999 1.00 70.30 H new ATOM 0 HD23 LEU A 11 7.495 5.244 -3.923 1.00 70.30 H new ATOM 194 N PHE A 12 8.551 6.421 0.684 1.00 50.53 N ATOM 195 CA PHE A 12 8.739 5.773 1.976 1.00 11.13 C ATOM 196 C PHE A 12 8.939 6.808 3.080 1.00 64.23 C ATOM 197 O PHE A 12 9.698 6.587 4.023 1.00 74.31 O ATOM 198 CB PHE A 12 9.939 4.826 1.926 1.00 63.32 C ATOM 199 CG PHE A 12 11.199 5.480 1.436 1.00 42.24 C ATOM 200 CD1 PHE A 12 11.446 5.609 0.078 1.00 30.14 C ATOM 201 CD2 PHE A 12 12.137 5.966 2.332 1.00 2.13 C ATOM 202 CE1 PHE A 12 12.604 6.211 -0.376 1.00 62.01 C ATOM 203 CE2 PHE A 12 13.297 6.569 1.884 1.00 51.42 C ATOM 204 CZ PHE A 12 13.531 6.691 0.528 1.00 23.10 C ATOM 0 H PHE A 12 9.327 7.016 0.394 1.00 50.53 H new ATOM 0 HA PHE A 12 7.840 5.198 2.200 1.00 11.13 H new ATOM 0 HB2 PHE A 12 10.114 4.421 2.923 1.00 63.32 H new ATOM 0 HB3 PHE A 12 9.700 3.984 1.277 1.00 63.32 H new ATOM 0 HD1 PHE A 12 10.725 5.235 -0.633 1.00 30.14 H new ATOM 0 HD2 PHE A 12 11.960 5.873 3.393 1.00 2.13 H new ATOM 0 HE1 PHE A 12 12.784 6.306 -1.437 1.00 62.01 H new ATOM 0 HE2 PHE A 12 14.020 6.944 2.593 1.00 51.42 H new ATOM 0 HZ PHE A 12 14.437 7.161 0.176 1.00 23.10 H new ATOM 214 N GLY A 13 8.253 7.940 2.953 1.00 24.12 N ATOM 215 CA GLY A 13 8.370 8.993 3.945 1.00 31.43 C ATOM 216 C GLY A 13 8.142 8.488 5.356 1.00 32.52 C ATOM 217 O GLY A 13 8.689 9.032 6.315 1.00 2.21 O ATOM 0 H GLY A 13 7.619 8.146 2.181 1.00 24.12 H new ATOM 0 HA2 GLY A 13 9.361 9.442 3.879 1.00 31.43 H new ATOM 0 HA3 GLY A 13 7.648 9.779 3.723 1.00 31.43 H new ATOM 221 N LYS A 14 7.330 7.444 5.485 1.00 33.22 N ATOM 222 CA LYS A 14 7.029 6.864 6.789 1.00 50.21 C ATOM 223 C LYS A 14 8.282 6.268 7.421 1.00 24.05 C ATOM 224 O LYS A 14 8.442 6.285 8.641 1.00 2.32 O ATOM 225 CB LYS A 14 5.951 5.787 6.654 1.00 33.34 C ATOM 226 CG LYS A 14 5.749 4.967 7.917 1.00 10.12 C ATOM 227 CD LYS A 14 6.387 3.593 7.798 1.00 11.22 C ATOM 228 CE LYS A 14 5.342 2.488 7.836 1.00 2.42 C ATOM 229 NZ LYS A 14 4.999 2.002 6.471 1.00 2.21 N ATOM 0 H LYS A 14 6.868 6.982 4.702 1.00 33.22 H new ATOM 0 HA LYS A 14 6.660 7.659 7.437 1.00 50.21 H new ATOM 0 HB2 LYS A 14 5.007 6.261 6.384 1.00 33.34 H new ATOM 0 HB3 LYS A 14 6.218 5.118 5.835 1.00 33.34 H new ATOM 0 HG2 LYS A 14 6.178 5.496 8.768 1.00 10.12 H new ATOM 0 HG3 LYS A 14 4.683 4.858 8.114 1.00 10.12 H new ATOM 0 HD2 LYS A 14 6.950 3.531 6.866 1.00 11.22 H new ATOM 0 HD3 LYS A 14 7.099 3.450 8.611 1.00 11.22 H new ATOM 0 HE2 LYS A 14 5.714 1.657 8.435 1.00 2.42 H new ATOM 0 HE3 LYS A 14 4.441 2.857 8.327 1.00 2.42 H new ATOM 0 HZ1 LYS A 14 4.335 1.205 6.543 1.00 2.21 H new ATOM 0 HZ2 LYS A 14 4.558 2.772 5.929 1.00 2.21 H new ATOM 0 HZ3 LYS A 14 5.864 1.689 5.986 1.00 2.21 H new ATOM 243 N GLY A 15 9.170 5.742 6.583 1.00 22.21 N ATOM 244 CA GLY A 15 10.398 5.149 7.079 1.00 4.02 C ATOM 245 C GLY A 15 11.463 6.186 7.380 1.00 75.04 C ATOM 246 O GLY A 15 12.189 6.072 8.366 1.00 44.14 O ATOM 0 H GLY A 15 9.061 5.716 5.569 1.00 22.21 H new ATOM 0 HA2 GLY A 15 10.183 4.580 7.984 1.00 4.02 H new ATOM 0 HA3 GLY A 15 10.781 4.443 6.342 1.00 4.02 H new ATOM 250 N GLY A 16 11.556 7.201 6.525 1.00 32.25 N ATOM 251 CA GLY A 16 12.543 8.246 6.721 1.00 40.41 C ATOM 252 C GLY A 16 12.864 8.988 5.438 1.00 32.13 C ATOM 253 O GLY A 16 12.344 10.078 5.197 1.00 24.51 O ATOM 0 H GLY A 16 10.966 7.317 5.701 1.00 32.25 H new ATOM 0 HA2 GLY A 16 12.176 8.954 7.464 1.00 40.41 H new ATOM 0 HA3 GLY A 16 13.457 7.808 7.122 1.00 40.41 H new TER 257 GLY A 16