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+ -163:sc= -0.115 (180deg=-0.821) 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= -0.873 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.114 -0.547 -3.412 1.00 64.23 N ATOM 2 CA VAL A 1 1.518 0.587 -4.235 1.00 10.13 C ATOM 3 C VAL A 1 1.735 1.833 -3.384 1.00 1.33 C ATOM 4 O VAL A 1 2.556 2.688 -3.715 1.00 23.14 O ATOM 5 CB VAL A 1 0.468 0.896 -5.319 1.00 25.20 C ATOM 6 CG1 VAL A 1 0.976 1.977 -6.261 1.00 13.11 C ATOM 7 CG2 VAL A 1 0.110 -0.367 -6.088 1.00 31.14 C ATOM 0 H1 VAL A 1 1.250 -1.429 -3.946 1.00 64.23 H new ATOM 0 H2 VAL A 1 1.692 -0.572 -2.548 1.00 64.23 H new ATOM 0 H3 VAL A 1 0.111 -0.449 -3.155 1.00 64.23 H new ATOM 0 HA VAL A 1 2.456 0.311 -4.716 1.00 10.13 H new ATOM 0 HB VAL A 1 -0.434 1.266 -4.832 1.00 25.20 H new ATOM 0 HG11 VAL A 1 0.221 2.182 -7.020 1.00 13.11 H new ATOM 0 HG12 VAL A 1 1.179 2.887 -5.696 1.00 13.11 H new ATOM 0 HG13 VAL A 1 1.893 1.638 -6.743 1.00 13.11 H new ATOM 0 HG21 VAL A 1 -0.633 -0.131 -6.850 1.00 31.14 H new ATOM 0 HG22 VAL A 1 1.004 -0.768 -6.565 1.00 31.14 H new ATOM 0 HG23 VAL A 1 -0.298 -1.108 -5.401 1.00 31.14 H new ATOM 17 N ALA A 2 0.993 1.929 -2.285 1.00 43.51 N ATOM 18 CA ALA A 2 1.106 3.070 -1.385 1.00 23.05 C ATOM 19 C ALA A 2 1.913 2.710 -0.141 1.00 74.13 C ATOM 20 O ALA A 2 1.418 2.810 0.982 1.00 53.15 O ATOM 21 CB ALA A 2 -0.276 3.572 -0.993 1.00 5.03 C ATOM 0 H ALA A 2 0.308 1.231 -1.997 1.00 43.51 H new ATOM 0 HA ALA A 2 1.634 3.866 -1.911 1.00 23.05 H new ATOM 0 HB1 ALA A 2 -0.176 4.424 -0.321 1.00 5.03 H new ATOM 0 HB2 ALA A 2 -0.820 3.877 -1.887 1.00 5.03 H new ATOM 0 HB3 ALA A 2 -0.823 2.775 -0.490 1.00 5.03 H new ATOM 27 N ARG A 3 3.156 2.290 -0.349 1.00 62.03 N ATOM 28 CA ARG A 3 4.030 1.913 0.755 1.00 1.11 C ATOM 29 C ARG A 3 4.087 3.019 1.805 1.00 34.33 C ATOM 30 O ARG A 3 3.485 2.907 2.872 1.00 32.44 O ATOM 31 CB ARG A 3 5.439 1.613 0.239 1.00 34.43 C ATOM 32 CG ARG A 3 5.759 0.128 0.172 1.00 11.35 C ATOM 33 CD ARG A 3 6.999 -0.137 -0.667 1.00 54.13 C ATOM 34 NE ARG A 3 7.650 -1.391 -0.300 1.00 64.23 N ATOM 35 CZ ARG A 3 7.194 -2.588 -0.653 1.00 55.52 C ATOM 36 NH1 ARG A 3 6.089 -2.691 -1.379 1.00 33.33 N ATOM 37 NH2 ARG A 3 7.843 -3.683 -0.281 1.00 34.33 N ATOM 0 H ARG A 3 3.581 2.202 -1.272 1.00 62.03 H new ATOM 0 HA ARG A 3 3.621 1.015 1.219 1.00 1.11 H new ATOM 0 HB2 ARG A 3 5.553 2.046 -0.755 1.00 34.43 H new ATOM 0 HB3 ARG A 3 6.166 2.104 0.886 1.00 34.43 H new ATOM 0 HG2 ARG A 3 5.911 -0.258 1.180 1.00 11.35 H new ATOM 0 HG3 ARG A 3 4.910 -0.410 -0.251 1.00 11.35 H new ATOM 0 HD2 ARG A 3 6.724 -0.166 -1.721 1.00 54.13 H new ATOM 0 HD3 ARG A 3 7.703 0.686 -0.544 1.00 54.13 H new ATOM 0 HE ARG A 3 8.502 -1.346 0.258 1.00 64.23 H new ATOM 0 HH11 ARG A 3 5.588 -1.851 -1.667 1.00 33.33 H new ATOM 0 HH12 ARG A 3 5.740 -3.611 -1.649 1.00 33.33 H new ATOM 0 HH21 ARG A 3 8.693 -3.607 0.277 1.00 34.33 H new ATOM 0 HH22 ARG A 3 7.492 -4.601 -0.553 1.00 34.33 H new ATOM 51 N GLY A 4 4.815 4.087 1.495 1.00 61.35 N ATOM 52 CA GLY A 4 4.937 5.197 2.421 1.00 25.45 C ATOM 53 C GLY A 4 4.118 6.399 1.998 1.00 75.02 C ATOM 54 O GLY A 4 4.668 7.457 1.692 1.00 74.12 O ATOM 0 H GLY A 4 5.323 4.203 0.618 1.00 61.35 H new ATOM 0 HA2 GLY A 4 4.618 4.875 3.413 1.00 25.45 H new ATOM 0 HA3 GLY A 4 5.985 5.486 2.501 1.00 25.45 H new ATOM 58 N TRP A 5 2.800 6.237 1.978 1.00 34.32 N ATOM 59 CA TRP A 5 1.902 7.318 1.587 1.00 44.03 C ATOM 60 C TRP A 5 0.939 7.662 2.717 1.00 1.43 C ATOM 61 O TRP A 5 -0.235 7.946 2.481 1.00 14.42 O ATOM 62 CB TRP A 5 1.118 6.929 0.333 1.00 70.44 C ATOM 63 CG TRP A 5 1.027 8.032 -0.677 1.00 52.24 C ATOM 64 CD1 TRP A 5 1.943 8.337 -1.644 1.00 33.25 C ATOM 65 CD2 TRP A 5 -0.039 8.978 -0.819 1.00 44.22 C ATOM 66 NE1 TRP A 5 1.511 9.415 -2.377 1.00 50.34 N ATOM 67 CE2 TRP A 5 0.298 9.827 -1.892 1.00 72.42 C ATOM 68 CE3 TRP A 5 -1.245 9.190 -0.146 1.00 24.12 C ATOM 69 CZ2 TRP A 5 -0.528 10.869 -2.304 1.00 35.11 C ATOM 70 CZ3 TRP A 5 -2.063 10.225 -0.555 1.00 74.15 C ATOM 71 CH2 TRP A 5 -1.703 11.053 -1.627 1.00 12.33 C ATOM 0 H TRP A 5 2.329 5.367 2.228 1.00 34.32 H new ATOM 0 HA TRP A 5 2.507 8.198 1.370 1.00 44.03 H new ATOM 0 HB2 TRP A 5 1.591 6.062 -0.128 1.00 70.44 H new ATOM 0 HB3 TRP A 5 0.111 6.627 0.622 1.00 70.44 H new ATOM 0 HD1 TRP A 5 2.870 7.808 -1.808 1.00 33.25 H new ATOM 0 HE1 TRP A 5 2.012 9.840 -3.157 1.00 50.34 H new ATOM 0 HE3 TRP A 5 -1.532 8.556 0.679 1.00 24.12 H new ATOM 0 HZ2 TRP A 5 -0.251 11.509 -3.129 1.00 35.11 H new ATOM 0 HZ3 TRP A 5 -2.996 10.399 -0.040 1.00 74.15 H new ATOM 0 HH2 TRP A 5 -2.366 11.852 -1.925 1.00 12.33 H new ATOM 82 N LYS A 6 1.443 7.636 3.947 1.00 73.34 N ATOM 83 CA LYS A 6 0.628 7.947 5.115 1.00 75.42 C ATOM 84 C LYS A 6 -0.107 9.270 4.929 1.00 53.32 C ATOM 85 O LYS A 6 -1.303 9.291 4.636 1.00 0.43 O ATOM 86 CB LYS A 6 1.501 8.008 6.370 1.00 32.10 C ATOM 87 CG LYS A 6 1.656 6.668 7.069 1.00 11.41 C ATOM 88 CD LYS A 6 2.958 6.593 7.848 1.00 4.40 C ATOM 89 CE LYS A 6 2.785 5.828 9.151 1.00 43.00 C ATOM 90 NZ LYS A 6 4.008 5.892 9.998 1.00 22.24 N ATOM 0 H LYS A 6 2.413 7.402 4.160 1.00 73.34 H new ATOM 0 HA LYS A 6 -0.111 7.155 5.232 1.00 75.42 H new ATOM 0 HB2 LYS A 6 2.488 8.383 6.098 1.00 32.10 H new ATOM 0 HB3 LYS A 6 1.069 8.725 7.068 1.00 32.10 H new ATOM 0 HG2 LYS A 6 0.816 6.510 7.746 1.00 11.41 H new ATOM 0 HG3 LYS A 6 1.626 5.866 6.331 1.00 11.41 H new ATOM 0 HD2 LYS A 6 3.720 6.108 7.239 1.00 4.40 H new ATOM 0 HD3 LYS A 6 3.314 7.601 8.061 1.00 4.40 H new ATOM 0 HE2 LYS A 6 1.939 6.238 9.703 1.00 43.00 H new ATOM 0 HE3 LYS A 6 2.549 4.787 8.932 1.00 43.00 H new ATOM 0 HZ1 LYS A 6 3.850 5.359 10.877 1.00 22.24 H new ATOM 0 HZ2 LYS A 6 4.810 5.478 9.481 1.00 22.24 H new ATOM 0 HZ3 LYS A 6 4.219 6.884 10.228 1.00 22.24 H new ATOM 104 N ARG A 7 0.616 10.372 5.099 1.00 12.30 N ATOM 105 CA ARG A 7 0.032 11.700 4.949 1.00 31.25 C ATOM 106 C ARG A 7 0.748 12.489 3.857 1.00 73.42 C ATOM 107 O ARG A 7 0.235 12.640 2.748 1.00 51.12 O ATOM 108 CB ARG A 7 0.102 12.463 6.273 1.00 11.14 C ATOM 109 CG ARG A 7 -0.913 11.992 7.302 1.00 24.14 C ATOM 110 CD ARG A 7 -0.352 12.070 8.714 1.00 40.12 C ATOM 111 NE ARG A 7 0.043 13.430 9.071 1.00 32.14 N ATOM 112 CZ ARG A 7 0.544 13.762 10.256 1.00 44.23 C ATOM 113 NH1 ARG A 7 0.712 12.838 11.191 1.00 32.24 N ATOM 114 NH2 ARG A 7 0.880 15.021 10.506 1.00 41.32 N ATOM 0 H ARG A 7 1.607 10.372 5.341 1.00 12.30 H new ATOM 0 HA ARG A 7 -1.012 11.580 4.661 1.00 31.25 H new ATOM 0 HB2 ARG A 7 1.104 12.360 6.690 1.00 11.14 H new ATOM 0 HB3 ARG A 7 -0.055 13.524 6.080 1.00 11.14 H new ATOM 0 HG2 ARG A 7 -1.813 12.603 7.233 1.00 24.14 H new ATOM 0 HG3 ARG A 7 -1.206 10.966 7.082 1.00 24.14 H new ATOM 0 HD2 ARG A 7 -1.100 11.712 9.422 1.00 40.12 H new ATOM 0 HD3 ARG A 7 0.510 11.408 8.799 1.00 40.12 H new ATOM 0 HE ARG A 7 -0.072 14.165 8.373 1.00 32.14 H new ATOM 0 HH11 ARG A 7 0.456 11.869 11.002 1.00 32.24 H new ATOM 0 HH12 ARG A 7 1.097 13.096 12.100 1.00 32.24 H new ATOM 0 HH21 ARG A 7 0.754 15.735 9.788 1.00 41.32 H new ATOM 0 HH22 ARG A 7 1.265 15.275 11.416 1.00 41.32 H new ATOM 128 N LYS A 8 1.936 12.990 4.178 1.00 74.11 N ATOM 129 CA LYS A 8 2.723 13.763 3.225 1.00 64.41 C ATOM 130 C LYS A 8 3.826 12.907 2.610 1.00 72.44 C ATOM 131 O LYS A 8 4.391 13.257 1.573 1.00 72.23 O ATOM 132 CB LYS A 8 3.336 14.986 3.911 1.00 32.33 C ATOM 133 CG LYS A 8 4.400 14.638 4.937 1.00 22.25 C ATOM 134 CD LYS A 8 5.794 14.689 4.334 1.00 0.05 C ATOM 135 CE LYS A 8 6.751 15.485 5.209 1.00 54.54 C ATOM 136 NZ LYS A 8 7.940 15.954 4.445 1.00 23.22 N ATOM 0 H LYS A 8 2.375 12.874 5.091 1.00 74.11 H new ATOM 0 HA LYS A 8 2.058 14.096 2.428 1.00 64.41 H new ATOM 0 HB2 LYS A 8 3.773 15.636 3.153 1.00 32.33 H new ATOM 0 HB3 LYS A 8 2.544 15.553 4.400 1.00 32.33 H new ATOM 0 HG2 LYS A 8 4.339 15.332 5.775 1.00 22.25 H new ATOM 0 HG3 LYS A 8 4.211 13.641 5.335 1.00 22.25 H new ATOM 0 HD2 LYS A 8 6.174 13.675 4.206 1.00 0.05 H new ATOM 0 HD3 LYS A 8 5.746 15.139 3.342 1.00 0.05 H new ATOM 0 HE2 LYS A 8 6.229 16.344 5.631 1.00 54.54 H new ATOM 0 HE3 LYS A 8 7.077 14.867 6.046 1.00 54.54 H new ATOM 0 HZ1 LYS A 8 8.568 16.492 5.076 1.00 23.22 H new ATOM 0 HZ2 LYS A 8 8.453 15.134 4.063 1.00 23.22 H new ATOM 0 HZ3 LYS A 8 7.631 16.564 3.662 1.00 23.22 H new ATOM 150 N CYS A 9 4.126 11.784 3.253 1.00 14.25 N ATOM 151 CA CYS A 9 5.160 10.878 2.769 1.00 64.44 C ATOM 152 C CYS A 9 4.956 10.560 1.291 1.00 70.21 C ATOM 153 O CYS A 9 4.032 9.842 0.907 1.00 3.00 O ATOM 154 CB CYS A 9 5.159 9.585 3.586 1.00 72.13 C ATOM 155 SG CYS A 9 5.324 9.838 5.368 1.00 1.24 S ATOM 0 H CYS A 9 3.667 11.479 4.111 1.00 14.25 H new ATOM 0 HA CYS A 9 6.125 11.372 2.886 1.00 64.44 H new ATOM 0 HB2 CYS A 9 4.232 9.045 3.391 1.00 72.13 H new ATOM 0 HB3 CYS A 9 5.976 8.950 3.243 1.00 72.13 H new ATOM 0 HG CYS A 9 5.310 8.687 5.973 1.00 1.24 H new ATOM 161 N PRO A 10 5.837 11.107 0.440 1.00 13.53 N ATOM 162 CA PRO A 10 5.773 10.897 -1.009 1.00 41.40 C ATOM 163 C PRO A 10 6.131 9.469 -1.404 1.00 63.20 C ATOM 164 O PRO A 10 5.402 8.820 -2.156 1.00 4.31 O ATOM 165 CB PRO A 10 6.812 11.880 -1.556 1.00 32.22 C ATOM 166 CG PRO A 10 7.773 12.078 -0.435 1.00 14.14 C ATOM 167 CD PRO A 10 6.963 11.974 0.828 1.00 32.51 C ATOM 0 HA PRO A 10 4.768 11.056 -1.400 1.00 41.40 H new ATOM 0 HB2 PRO A 10 7.310 11.479 -2.439 1.00 32.22 H new ATOM 0 HB3 PRO A 10 6.349 12.822 -1.852 1.00 32.22 H new ATOM 0 HG2 PRO A 10 8.560 11.324 -0.457 1.00 14.14 H new ATOM 0 HG3 PRO A 10 8.261 13.050 -0.507 1.00 14.14 H new ATOM 0 HD2 PRO A 10 7.543 11.540 1.643 1.00 32.51 H new ATOM 0 HD3 PRO A 10 6.620 12.951 1.167 1.00 32.51 H new ATOM 175 N LEU A 11 7.257 8.983 -0.893 1.00 2.42 N ATOM 176 CA LEU A 11 7.712 7.630 -1.192 1.00 22.02 C ATOM 177 C LEU A 11 7.853 6.808 0.085 1.00 12.04 C ATOM 178 O LEU A 11 6.992 5.989 0.407 1.00 15.11 O ATOM 179 CB LEU A 11 9.049 7.673 -1.934 1.00 70.52 C ATOM 180 CG LEU A 11 8.968 7.804 -3.455 1.00 40.15 C ATOM 181 CD1 LEU A 11 8.157 9.031 -3.843 1.00 3.12 C ATOM 182 CD2 LEU A 11 10.363 7.872 -4.060 1.00 31.30 C ATOM 0 H LEU A 11 7.872 9.506 -0.269 1.00 2.42 H new ATOM 0 HA LEU A 11 6.965 7.154 -1.828 1.00 22.02 H new ATOM 0 HB2 LEU A 11 9.629 8.511 -1.548 1.00 70.52 H new ATOM 0 HB3 LEU A 11 9.603 6.765 -1.696 1.00 70.52 H new ATOM 0 HG LEU A 11 8.465 6.921 -3.850 1.00 40.15 H new ATOM 0 HD11 LEU A 11 8.110 9.108 -4.929 1.00 3.12 H new ATOM 0 HD12 LEU A 11 7.147 8.942 -3.442 1.00 3.12 H new ATOM 0 HD13 LEU A 11 8.631 9.924 -3.436 1.00 3.12 H new ATOM 0 HD21 LEU A 11 10.286 7.965 -5.143 1.00 31.30 H new ATOM 0 HD22 LEU A 11 10.892 8.736 -3.658 1.00 31.30 H new ATOM 0 HD23 LEU A 11 10.912 6.963 -3.812 1.00 31.30 H new ATOM 194 N PHE A 12 8.943 7.034 0.811 1.00 60.51 N ATOM 195 CA PHE A 12 9.196 6.315 2.054 1.00 21.23 C ATOM 196 C PHE A 12 9.321 7.283 3.227 1.00 44.54 C ATOM 197 O PHE A 12 10.100 7.058 4.152 1.00 31.21 O ATOM 198 CB PHE A 12 10.470 5.476 1.933 1.00 72.30 C ATOM 199 CG PHE A 12 10.373 4.138 2.610 1.00 42.25 C ATOM 200 CD1 PHE A 12 10.860 3.960 3.895 1.00 53.25 C ATOM 201 CD2 PHE A 12 9.796 3.059 1.960 1.00 23.31 C ATOM 202 CE1 PHE A 12 10.772 2.731 4.520 1.00 21.22 C ATOM 203 CE2 PHE A 12 9.706 1.827 2.581 1.00 55.13 C ATOM 204 CZ PHE A 12 10.195 1.663 3.862 1.00 61.42 C ATOM 0 H PHE A 12 9.665 7.709 0.560 1.00 60.51 H new ATOM 0 HA PHE A 12 8.350 5.654 2.240 1.00 21.23 H new ATOM 0 HB2 PHE A 12 10.697 5.325 0.878 1.00 72.30 H new ATOM 0 HB3 PHE A 12 11.304 6.032 2.362 1.00 72.30 H new ATOM 0 HD1 PHE A 12 11.314 4.792 4.414 1.00 53.25 H new ATOM 0 HD2 PHE A 12 9.413 3.182 0.958 1.00 23.31 H new ATOM 0 HE1 PHE A 12 11.154 2.606 5.522 1.00 21.22 H new ATOM 0 HE2 PHE A 12 9.254 0.993 2.065 1.00 55.13 H new ATOM 0 HZ PHE A 12 10.126 0.701 4.348 1.00 61.42 H new ATOM 214 N GLY A 13 8.548 8.364 3.179 1.00 44.41 N ATOM 215 CA GLY A 13 8.588 9.352 4.241 1.00 11.14 C ATOM 216 C GLY A 13 8.415 8.734 5.615 1.00 62.35 C ATOM 217 O GLY A 13 8.923 9.255 6.607 1.00 4.24 O ATOM 0 H GLY A 13 7.895 8.573 2.424 1.00 44.41 H new ATOM 0 HA2 GLY A 13 9.539 9.884 4.202 1.00 11.14 H new ATOM 0 HA3 GLY A 13 7.803 10.090 4.076 1.00 11.14 H new ATOM 221 N LYS A 14 7.695 7.619 5.673 1.00 34.12 N ATOM 222 CA LYS A 14 7.455 6.928 6.935 1.00 72.25 C ATOM 223 C LYS A 14 8.771 6.564 7.615 1.00 51.34 C ATOM 224 O LYS A 14 8.858 6.530 8.841 1.00 21.42 O ATOM 225 CB LYS A 14 6.625 5.664 6.698 1.00 51.04 C ATOM 226 CG LYS A 14 7.284 4.672 5.755 1.00 32.53 C ATOM 227 CD LYS A 14 6.468 3.396 5.629 1.00 14.03 C ATOM 228 CE LYS A 14 6.718 2.456 6.799 1.00 51.41 C ATOM 229 NZ LYS A 14 7.056 1.080 6.342 1.00 72.10 N ATOM 0 H LYS A 14 7.267 7.174 4.861 1.00 34.12 H new ATOM 0 HA LYS A 14 6.902 7.602 7.590 1.00 72.25 H new ATOM 0 HB2 LYS A 14 6.441 5.176 7.655 1.00 51.04 H new ATOM 0 HB3 LYS A 14 5.654 5.948 6.293 1.00 51.04 H new ATOM 0 HG2 LYS A 14 7.403 5.127 4.772 1.00 32.53 H new ATOM 0 HG3 LYS A 14 8.283 4.432 6.118 1.00 32.53 H new ATOM 0 HD2 LYS A 14 5.408 3.644 5.581 1.00 14.03 H new ATOM 0 HD3 LYS A 14 6.720 2.892 4.696 1.00 14.03 H new ATOM 0 HE2 LYS A 14 7.532 2.846 7.411 1.00 51.41 H new ATOM 0 HE3 LYS A 14 5.832 2.421 7.433 1.00 51.41 H new ATOM 0 HZ1 LYS A 14 7.219 0.470 7.168 1.00 72.10 H new ATOM 0 HZ2 LYS A 14 6.269 0.698 5.780 1.00 72.10 H new ATOM 0 HZ3 LYS A 14 7.916 1.110 5.758 1.00 72.10 H new ATOM 243 N GLY A 15 9.794 6.295 6.809 1.00 51.32 N ATOM 244 CA GLY A 15 11.092 5.940 7.351 1.00 30.45 C ATOM 245 C GLY A 15 11.626 6.985 8.311 1.00 74.12 C ATOM 246 O GLY A 15 11.971 6.674 9.450 1.00 63.43 O ATOM 0 H GLY A 15 9.746 6.317 5.790 1.00 51.32 H new ATOM 0 HA2 GLY A 15 11.017 4.982 7.866 1.00 30.45 H new ATOM 0 HA3 GLY A 15 11.800 5.807 6.533 1.00 30.45 H new ATOM 250 N GLY A 16 11.695 8.230 7.849 1.00 73.22 N ATOM 251 CA GLY A 16 12.193 9.305 8.686 1.00 10.22 C ATOM 252 C GLY A 16 11.250 9.637 9.826 1.00 24.32 C ATOM 253 O GLY A 16 11.689 9.929 10.938 1.00 5.23 O ATOM 0 H GLY A 16 11.415 8.513 6.910 1.00 73.22 H new ATOM 0 HA2 GLY A 16 13.165 9.024 9.092 1.00 10.22 H new ATOM 0 HA3 GLY A 16 12.348 10.195 8.076 1.00 10.22 H new TER 257 GLY A 16