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+ -157:sc= -0.133 (180deg=-0.862) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00399) 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 5.554 -1.359 -1.440 1.00 3.43 N ATOM 2 CA VAL A 1 6.027 -0.312 -0.542 1.00 12.33 C ATOM 3 C VAL A 1 7.139 0.506 -1.188 1.00 41.23 C ATOM 4 O VAL A 1 7.348 1.669 -0.845 1.00 4.15 O ATOM 5 CB VAL A 1 6.542 -0.901 0.785 1.00 43.41 C ATOM 6 CG1 VAL A 1 7.014 0.208 1.714 1.00 60.33 C ATOM 7 CG2 VAL A 1 5.462 -1.741 1.449 1.00 25.05 C ATOM 0 H1 VAL A 1 4.588 -1.636 -1.172 1.00 3.43 H new ATOM 0 H2 VAL A 1 5.554 -1.004 -2.418 1.00 3.43 H new ATOM 0 H3 VAL A 1 6.182 -2.185 -1.372 1.00 3.43 H new ATOM 0 HA VAL A 1 5.176 0.337 -0.337 1.00 12.33 H new ATOM 0 HB VAL A 1 7.392 -1.548 0.570 1.00 43.41 H new ATOM 0 HG11 VAL A 1 7.374 -0.227 2.646 1.00 60.33 H new ATOM 0 HG12 VAL A 1 7.821 0.763 1.237 1.00 60.33 H new ATOM 0 HG13 VAL A 1 6.185 0.883 1.925 1.00 60.33 H new ATOM 0 HG21 VAL A 1 5.843 -2.149 2.385 1.00 25.05 H new ATOM 0 HG22 VAL A 1 4.591 -1.119 1.652 1.00 25.05 H new ATOM 0 HG23 VAL A 1 5.177 -2.558 0.786 1.00 25.05 H new ATOM 17 N ALA A 2 7.850 -0.110 -2.127 1.00 53.23 N ATOM 18 CA ALA A 2 8.939 0.562 -2.824 1.00 64.14 C ATOM 19 C ALA A 2 8.593 0.793 -4.291 1.00 53.23 C ATOM 20 O ALA A 2 9.406 0.537 -5.179 1.00 62.20 O ATOM 21 CB ALA A 2 10.222 -0.249 -2.705 1.00 15.54 C ATOM 0 H ALA A 2 7.691 -1.073 -2.422 1.00 53.23 H new ATOM 0 HA ALA A 2 9.091 1.535 -2.356 1.00 64.14 H new ATOM 0 HB1 ALA A 2 11.027 0.265 -3.230 1.00 15.54 H new ATOM 0 HB2 ALA A 2 10.487 -0.359 -1.653 1.00 15.54 H new ATOM 0 HB3 ALA A 2 10.072 -1.234 -3.146 1.00 15.54 H new ATOM 27 N ARG A 3 7.380 1.278 -4.539 1.00 4.44 N ATOM 28 CA ARG A 3 6.926 1.542 -5.898 1.00 51.35 C ATOM 29 C ARG A 3 6.653 3.030 -6.102 1.00 21.24 C ATOM 30 O ARG A 3 6.731 3.539 -7.219 1.00 33.31 O ATOM 31 CB ARG A 3 5.662 0.735 -6.202 1.00 65.03 C ATOM 32 CG ARG A 3 5.856 -0.768 -6.079 1.00 54.45 C ATOM 33 CD ARG A 3 4.827 -1.387 -5.147 1.00 34.11 C ATOM 34 NE ARG A 3 3.568 -1.671 -5.831 1.00 41.14 N ATOM 35 CZ ARG A 3 2.657 -2.522 -5.372 1.00 42.41 C ATOM 36 NH1 ARG A 3 2.864 -3.168 -4.233 1.00 72.11 N ATOM 37 NH2 ARG A 3 1.536 -2.727 -6.052 1.00 44.52 N ATOM 0 H ARG A 3 6.695 1.496 -3.816 1.00 4.44 H new ATOM 0 HA ARG A 3 7.717 1.238 -6.583 1.00 51.35 H new ATOM 0 HB2 ARG A 3 4.869 1.048 -5.522 1.00 65.03 H new ATOM 0 HB3 ARG A 3 5.326 0.968 -7.212 1.00 65.03 H new ATOM 0 HG2 ARG A 3 5.779 -1.228 -7.064 1.00 54.45 H new ATOM 0 HG3 ARG A 3 6.859 -0.977 -5.706 1.00 54.45 H new ATOM 0 HD2 ARG A 3 5.227 -2.310 -4.727 1.00 34.11 H new ATOM 0 HD3 ARG A 3 4.641 -0.711 -4.312 1.00 34.11 H new ATOM 0 HE ARG A 3 3.378 -1.189 -6.710 1.00 41.14 H new ATOM 0 HH11 ARG A 3 3.724 -3.012 -3.707 1.00 72.11 H new ATOM 0 HH12 ARG A 3 2.163 -3.821 -3.882 1.00 72.11 H new ATOM 0 HH21 ARG A 3 1.373 -2.231 -6.928 1.00 44.52 H new ATOM 0 HH22 ARG A 3 0.837 -3.381 -5.698 1.00 44.52 H new ATOM 51 N GLY A 4 6.332 3.722 -5.012 1.00 64.33 N ATOM 52 CA GLY A 4 6.052 5.143 -5.092 1.00 43.43 C ATOM 53 C GLY A 4 7.311 5.975 -5.234 1.00 4.41 C ATOM 54 O GLY A 4 7.258 7.124 -5.675 1.00 21.45 O ATOM 0 H GLY A 4 6.261 3.323 -4.076 1.00 64.33 H new ATOM 0 HA2 GLY A 4 5.396 5.334 -5.942 1.00 43.43 H new ATOM 0 HA3 GLY A 4 5.513 5.455 -4.197 1.00 43.43 H new ATOM 58 N TRP A 5 8.446 5.397 -4.858 1.00 61.53 N ATOM 59 CA TRP A 5 9.724 6.094 -4.944 1.00 64.43 C ATOM 60 C TRP A 5 10.562 5.554 -6.099 1.00 11.53 C ATOM 61 O TRP A 5 11.792 5.568 -6.046 1.00 71.31 O ATOM 62 CB TRP A 5 10.495 5.953 -3.630 1.00 55.22 C ATOM 63 CG TRP A 5 9.655 6.221 -2.418 1.00 53.20 C ATOM 64 CD1 TRP A 5 9.563 5.447 -1.297 1.00 24.22 C ATOM 65 CD2 TRP A 5 8.787 7.340 -2.207 1.00 51.21 C ATOM 66 NE1 TRP A 5 8.691 6.017 -0.401 1.00 51.15 N ATOM 67 CE2 TRP A 5 8.202 7.180 -0.936 1.00 31.23 C ATOM 68 CE3 TRP A 5 8.449 8.463 -2.967 1.00 52.01 C ATOM 69 CZ2 TRP A 5 7.298 8.100 -0.411 1.00 70.22 C ATOM 70 CZ3 TRP A 5 7.551 9.375 -2.445 1.00 63.02 C ATOM 71 CH2 TRP A 5 6.985 9.190 -1.177 1.00 72.31 C ATOM 0 H TRP A 5 8.507 4.447 -4.491 1.00 61.53 H new ATOM 0 HA TRP A 5 9.522 7.149 -5.128 1.00 64.43 H new ATOM 0 HB2 TRP A 5 10.905 4.945 -3.564 1.00 55.22 H new ATOM 0 HB3 TRP A 5 11.340 6.641 -3.637 1.00 55.22 H new ATOM 0 HD1 TRP A 5 10.097 4.522 -1.138 1.00 24.22 H new ATOM 0 HE1 TRP A 5 8.447 5.636 0.513 1.00 51.15 H new ATOM 0 HE3 TRP A 5 8.882 8.616 -3.945 1.00 52.01 H new ATOM 0 HZ2 TRP A 5 6.860 7.958 0.566 1.00 70.22 H new ATOM 0 HZ3 TRP A 5 7.281 10.245 -3.025 1.00 63.02 H new ATOM 0 HH2 TRP A 5 6.288 9.922 -0.796 1.00 72.31 H new ATOM 82 N LYS A 6 9.889 5.081 -7.142 1.00 34.55 N ATOM 83 CA LYS A 6 10.570 4.538 -8.311 1.00 24.14 C ATOM 84 C LYS A 6 11.111 5.658 -9.194 1.00 32.21 C ATOM 85 O LYS A 6 12.082 5.469 -9.927 1.00 12.31 O ATOM 86 CB LYS A 6 9.618 3.653 -9.117 1.00 34.50 C ATOM 87 CG LYS A 6 8.352 4.367 -9.560 1.00 65.43 C ATOM 88 CD LYS A 6 8.411 4.743 -11.031 1.00 41.42 C ATOM 89 CE LYS A 6 7.502 3.858 -11.870 1.00 63.01 C ATOM 90 NZ LYS A 6 6.072 4.252 -11.743 1.00 0.44 N ATOM 0 H LYS A 6 8.871 5.063 -7.202 1.00 34.55 H new ATOM 0 HA LYS A 6 11.409 3.935 -7.964 1.00 24.14 H new ATOM 0 HB2 LYS A 6 10.141 3.279 -9.997 1.00 34.50 H new ATOM 0 HB3 LYS A 6 9.345 2.786 -8.516 1.00 34.50 H new ATOM 0 HG2 LYS A 6 7.489 3.725 -9.382 1.00 65.43 H new ATOM 0 HG3 LYS A 6 8.210 5.265 -8.959 1.00 65.43 H new ATOM 0 HD2 LYS A 6 8.119 5.786 -11.153 1.00 41.42 H new ATOM 0 HD3 LYS A 6 9.437 4.656 -11.389 1.00 41.42 H new ATOM 0 HE2 LYS A 6 7.803 3.916 -12.916 1.00 63.01 H new ATOM 0 HE3 LYS A 6 7.621 2.819 -11.562 1.00 63.01 H new ATOM 0 HZ1 LYS A 6 5.486 3.625 -12.330 1.00 0.44 H new ATOM 0 HZ2 LYS A 6 5.777 4.172 -10.749 1.00 0.44 H new ATOM 0 HZ3 LYS A 6 5.953 5.235 -12.061 1.00 0.44 H new ATOM 104 N ARG A 7 10.477 6.823 -9.118 1.00 53.40 N ATOM 105 CA ARG A 7 10.895 7.973 -9.911 1.00 15.43 C ATOM 106 C ARG A 7 11.402 9.098 -9.012 1.00 71.42 C ATOM 107 O ARG A 7 12.312 9.840 -9.382 1.00 12.11 O ATOM 108 CB ARG A 7 9.733 8.477 -10.769 1.00 52.21 C ATOM 109 CG ARG A 7 9.649 7.811 -12.133 1.00 24.23 C ATOM 110 CD ARG A 7 8.237 7.863 -12.693 1.00 35.34 C ATOM 111 NE ARG A 7 8.172 8.606 -13.948 1.00 2.10 N ATOM 112 CZ ARG A 7 8.127 9.932 -14.015 1.00 72.04 C ATOM 113 NH1 ARG A 7 8.139 10.656 -12.905 1.00 41.40 N ATOM 114 NH2 ARG A 7 8.070 10.536 -15.196 1.00 35.14 N ATOM 0 H ARG A 7 9.672 6.996 -8.516 1.00 53.40 H new ATOM 0 HA ARG A 7 11.709 7.656 -10.563 1.00 15.43 H new ATOM 0 HB2 ARG A 7 8.798 8.309 -10.234 1.00 52.21 H new ATOM 0 HB3 ARG A 7 9.834 9.554 -10.905 1.00 52.21 H new ATOM 0 HG2 ARG A 7 10.333 8.305 -12.823 1.00 24.23 H new ATOM 0 HG3 ARG A 7 9.972 6.773 -12.053 1.00 24.23 H new ATOM 0 HD2 ARG A 7 7.873 6.848 -12.854 1.00 35.34 H new ATOM 0 HD3 ARG A 7 7.574 8.327 -11.962 1.00 35.34 H new ATOM 0 HE ARG A 7 8.161 8.078 -14.821 1.00 2.10 H new ATOM 0 HH11 ARG A 7 8.183 10.195 -11.996 1.00 41.40 H new ATOM 0 HH12 ARG A 7 8.104 11.674 -12.960 1.00 41.40 H new ATOM 0 HH21 ARG A 7 8.061 9.982 -16.052 1.00 35.14 H new ATOM 0 HH22 ARG A 7 8.035 11.554 -15.247 1.00 35.14 H new ATOM 128 N LYS A 8 10.807 9.217 -7.830 1.00 50.42 N ATOM 129 CA LYS A 8 11.198 10.250 -6.877 1.00 72.45 C ATOM 130 C LYS A 8 12.477 9.858 -6.145 1.00 62.11 C ATOM 131 O LYS A 8 13.552 10.391 -6.425 1.00 33.11 O ATOM 132 CB LYS A 8 10.074 10.493 -5.868 1.00 33.21 C ATOM 133 CG LYS A 8 8.900 11.269 -6.440 1.00 2.34 C ATOM 134 CD LYS A 8 9.319 12.656 -6.898 1.00 3.23 C ATOM 135 CE LYS A 8 8.205 13.671 -6.694 1.00 32.01 C ATOM 136 NZ LYS A 8 7.021 13.374 -7.548 1.00 3.04 N ATOM 0 H LYS A 8 10.052 8.611 -7.509 1.00 50.42 H new ATOM 0 HA LYS A 8 11.385 11.170 -7.432 1.00 72.45 H new ATOM 0 HB2 LYS A 8 9.717 9.533 -5.496 1.00 33.21 H new ATOM 0 HB3 LYS A 8 10.476 11.037 -5.013 1.00 33.21 H new ATOM 0 HG2 LYS A 8 8.475 10.720 -7.280 1.00 2.34 H new ATOM 0 HG3 LYS A 8 8.117 11.355 -5.686 1.00 2.34 H new ATOM 0 HD2 LYS A 8 10.205 12.970 -6.346 1.00 3.23 H new ATOM 0 HD3 LYS A 8 9.595 12.624 -7.952 1.00 3.23 H new ATOM 0 HE2 LYS A 8 7.905 13.675 -5.646 1.00 32.01 H new ATOM 0 HE3 LYS A 8 8.577 14.670 -6.923 1.00 32.01 H new ATOM 0 HZ1 LYS A 8 6.297 14.107 -7.405 1.00 3.04 H new ATOM 0 HZ2 LYS A 8 7.308 13.361 -8.547 1.00 3.04 H new ATOM 0 HZ3 LYS A 8 6.630 12.446 -7.288 1.00 3.04 H new ATOM 150 N CYS A 9 12.355 8.924 -5.209 1.00 31.23 N ATOM 151 CA CYS A 9 13.502 8.460 -4.437 1.00 4.23 C ATOM 152 C CYS A 9 13.818 7.002 -4.754 1.00 42.23 C ATOM 153 O CYS A 9 13.553 6.097 -3.962 1.00 45.44 O ATOM 154 CB CYS A 9 13.235 8.622 -2.940 1.00 4.54 C ATOM 155 SG CYS A 9 13.060 10.340 -2.403 1.00 2.21 S ATOM 0 H CYS A 9 11.473 8.473 -4.966 1.00 31.23 H new ATOM 0 HA CYS A 9 14.364 9.068 -4.713 1.00 4.23 H new ATOM 0 HB2 CYS A 9 12.326 8.078 -2.683 1.00 4.54 H new ATOM 0 HB3 CYS A 9 14.051 8.160 -2.384 1.00 4.54 H new ATOM 0 HG CYS A 9 12.834 10.374 -1.123 1.00 2.21 H new ATOM 161 N PRO A 10 14.396 6.767 -5.941 1.00 64.24 N ATOM 162 CA PRO A 10 14.760 5.420 -6.392 1.00 34.13 C ATOM 163 C PRO A 10 15.925 4.838 -5.599 1.00 12.04 C ATOM 164 O PRO A 10 16.171 3.632 -5.632 1.00 62.44 O ATOM 165 CB PRO A 10 15.161 5.631 -7.854 1.00 35.21 C ATOM 166 CG PRO A 10 15.593 7.055 -7.926 1.00 61.45 C ATOM 167 CD PRO A 10 14.741 7.797 -6.935 1.00 54.43 C ATOM 0 HA PRO A 10 13.943 4.711 -6.258 1.00 34.13 H new ATOM 0 HB2 PRO A 10 15.967 4.957 -8.145 1.00 35.21 H new ATOM 0 HB3 PRO A 10 14.325 5.436 -8.526 1.00 35.21 H new ATOM 0 HG2 PRO A 10 16.651 7.155 -7.683 1.00 61.45 H new ATOM 0 HG3 PRO A 10 15.458 7.453 -8.932 1.00 61.45 H new ATOM 0 HD2 PRO A 10 15.283 8.627 -6.482 1.00 54.43 H new ATOM 0 HD3 PRO A 10 13.851 8.216 -7.405 1.00 54.43 H new ATOM 175 N LEU A 11 16.639 5.702 -4.885 1.00 75.21 N ATOM 176 CA LEU A 11 17.778 5.273 -4.082 1.00 45.11 C ATOM 177 C LEU A 11 17.382 4.150 -3.130 1.00 30.43 C ATOM 178 O LEU A 11 18.187 3.270 -2.821 1.00 15.30 O ATOM 179 CB LEU A 11 18.342 6.454 -3.289 1.00 71.14 C ATOM 180 CG LEU A 11 17.357 7.175 -2.368 1.00 23.42 C ATOM 181 CD1 LEU A 11 17.573 6.754 -0.922 1.00 62.35 C ATOM 182 CD2 LEU A 11 17.498 8.683 -2.513 1.00 34.14 C ATOM 0 H LEU A 11 16.449 6.703 -4.846 1.00 75.21 H new ATOM 0 HA LEU A 11 18.546 4.897 -4.758 1.00 45.11 H new ATOM 0 HB2 LEU A 11 19.177 6.096 -2.686 1.00 71.14 H new ATOM 0 HB3 LEU A 11 18.747 7.180 -3.995 1.00 71.14 H new ATOM 0 HG LEU A 11 16.345 6.895 -2.659 1.00 23.42 H new ATOM 0 HD11 LEU A 11 16.863 7.277 -0.281 1.00 62.35 H new ATOM 0 HD12 LEU A 11 17.421 5.679 -0.830 1.00 62.35 H new ATOM 0 HD13 LEU A 11 18.589 7.004 -0.618 1.00 62.35 H new ATOM 0 HD21 LEU A 11 16.789 9.180 -1.850 1.00 34.14 H new ATOM 0 HD22 LEU A 11 18.513 8.981 -2.248 1.00 34.14 H new ATOM 0 HD23 LEU A 11 17.293 8.970 -3.544 1.00 34.14 H new ATOM 194 N PHE A 12 16.136 4.184 -2.669 1.00 20.23 N ATOM 195 CA PHE A 12 15.632 3.168 -1.752 1.00 72.34 C ATOM 196 C PHE A 12 14.487 2.383 -2.387 1.00 12.34 C ATOM 197 O PHE A 12 14.243 1.229 -2.039 1.00 23.40 O ATOM 198 CB PHE A 12 15.161 3.815 -0.448 1.00 53.15 C ATOM 199 CG PHE A 12 15.692 3.139 0.783 1.00 61.32 C ATOM 200 CD1 PHE A 12 16.227 3.883 1.822 1.00 33.11 C ATOM 201 CD2 PHE A 12 15.657 1.759 0.901 1.00 64.43 C ATOM 202 CE1 PHE A 12 16.716 3.264 2.957 1.00 62.33 C ATOM 203 CE2 PHE A 12 16.145 1.134 2.033 1.00 20.10 C ATOM 204 CZ PHE A 12 16.676 1.887 3.062 1.00 42.23 C ATOM 0 H PHE A 12 15.457 4.904 -2.915 1.00 20.23 H new ATOM 0 HA PHE A 12 16.446 2.477 -1.532 1.00 72.34 H new ATOM 0 HB2 PHE A 12 15.468 4.861 -0.439 1.00 53.15 H new ATOM 0 HB3 PHE A 12 14.071 3.802 -0.418 1.00 53.15 H new ATOM 0 HD1 PHE A 12 16.262 4.960 1.744 1.00 33.11 H new ATOM 0 HD2 PHE A 12 15.244 1.165 0.099 1.00 64.43 H new ATOM 0 HE1 PHE A 12 17.129 3.856 3.761 1.00 62.33 H new ATOM 0 HE2 PHE A 12 16.111 0.057 2.113 1.00 20.10 H new ATOM 0 HZ PHE A 12 17.059 1.400 3.947 1.00 42.23 H new ATOM 214 N GLY A 13 13.786 3.021 -3.320 1.00 20.23 N ATOM 215 CA GLY A 13 12.675 2.369 -3.988 1.00 33.15 C ATOM 216 C GLY A 13 13.096 1.668 -5.264 1.00 32.44 C ATOM 217 O GLY A 13 12.265 1.378 -6.125 1.00 64.22 O ATOM 0 H GLY A 13 13.968 3.977 -3.625 1.00 20.23 H new ATOM 0 HA2 GLY A 13 12.223 1.644 -3.311 1.00 33.15 H new ATOM 0 HA3 GLY A 13 11.909 3.109 -4.220 1.00 33.15 H new ATOM 221 N LYS A 14 14.390 1.395 -5.387 1.00 63.23 N ATOM 222 CA LYS A 14 14.922 0.723 -6.567 1.00 51.45 C ATOM 223 C LYS A 14 14.172 -0.577 -6.838 1.00 21.24 C ATOM 224 O LYS A 14 14.036 -1.000 -7.985 1.00 1.21 O ATOM 225 CB LYS A 14 16.414 0.436 -6.387 1.00 42.24 C ATOM 226 CG LYS A 14 16.742 -0.290 -5.094 1.00 61.14 C ATOM 227 CD LYS A 14 17.301 -1.678 -5.361 1.00 3.34 C ATOM 228 CE LYS A 14 18.817 -1.701 -5.235 1.00 31.41 C ATOM 229 NZ LYS A 14 19.486 -1.496 -6.549 1.00 53.15 N ATOM 0 H LYS A 14 15.091 1.629 -4.684 1.00 63.23 H new ATOM 0 HA LYS A 14 14.786 1.385 -7.423 1.00 51.45 H new ATOM 0 HB2 LYS A 14 16.765 -0.162 -7.228 1.00 42.24 H new ATOM 0 HB3 LYS A 14 16.962 1.378 -6.414 1.00 42.24 H new ATOM 0 HG2 LYS A 14 17.466 0.291 -4.523 1.00 61.14 H new ATOM 0 HG3 LYS A 14 15.843 -0.370 -4.482 1.00 61.14 H new ATOM 0 HD2 LYS A 14 16.865 -2.388 -4.658 1.00 3.34 H new ATOM 0 HD3 LYS A 14 17.013 -2.002 -6.361 1.00 3.34 H new ATOM 0 HE2 LYS A 14 19.135 -0.924 -4.540 1.00 31.41 H new ATOM 0 HE3 LYS A 14 19.132 -2.655 -4.812 1.00 31.41 H new ATOM 0 HZ1 LYS A 14 20.518 -1.518 -6.420 1.00 53.15 H new ATOM 0 HZ2 LYS A 14 19.202 -2.252 -7.205 1.00 53.15 H new ATOM 0 HZ3 LYS A 14 19.206 -0.574 -6.941 1.00 53.15 H new ATOM 243 N GLY A 15 13.686 -1.207 -5.772 1.00 73.03 N ATOM 244 CA GLY A 15 12.954 -2.452 -5.917 1.00 25.25 C ATOM 245 C GLY A 15 11.800 -2.337 -6.892 1.00 13.24 C ATOM 246 O GLY A 15 11.407 -3.320 -7.518 1.00 52.25 O ATOM 0 H GLY A 15 13.786 -0.878 -4.812 1.00 73.03 H new ATOM 0 HA2 GLY A 15 13.635 -3.233 -6.256 1.00 25.25 H new ATOM 0 HA3 GLY A 15 12.573 -2.761 -4.944 1.00 25.25 H new ATOM 250 N GLY A 16 11.253 -1.132 -7.019 1.00 53.41 N ATOM 251 CA GLY A 16 10.140 -0.914 -7.925 1.00 41.01 C ATOM 252 C GLY A 16 10.322 0.325 -8.779 1.00 72.14 C ATOM 253 O GLY A 16 10.865 0.253 -9.882 1.00 20.43 O ATOM 0 H GLY A 16 11.561 -0.303 -6.511 1.00 53.41 H new ATOM 0 HA2 GLY A 16 10.026 -1.784 -8.572 1.00 41.01 H new ATOM 0 HA3 GLY A 16 9.219 -0.823 -7.349 1.00 41.01 H new TER 257 GLY A 16