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+ 150:sc= -0.226 (180deg=-0.514) 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 7.869 2.284 -4.390 1.00 52.30 N ATOM 2 CA VAL A 1 6.574 1.773 -3.955 1.00 4.30 C ATOM 3 C VAL A 1 5.849 2.788 -3.078 1.00 43.24 C ATOM 4 O VAL A 1 6.458 3.725 -2.563 1.00 11.23 O ATOM 5 CB VAL A 1 6.725 0.453 -3.176 1.00 2.32 C ATOM 6 CG1 VAL A 1 7.075 -0.687 -4.120 1.00 35.34 C ATOM 7 CG2 VAL A 1 7.777 0.596 -2.086 1.00 60.40 C ATOM 0 H1 VAL A 1 8.529 1.491 -4.521 1.00 52.30 H new ATOM 0 H2 VAL A 1 7.757 2.793 -5.290 1.00 52.30 H new ATOM 0 H3 VAL A 1 8.246 2.933 -3.670 1.00 52.30 H new ATOM 0 HA VAL A 1 5.987 1.590 -4.855 1.00 4.30 H new ATOM 0 HB VAL A 1 5.772 0.220 -2.701 1.00 2.32 H new ATOM 0 HG11 VAL A 1 7.178 -1.611 -3.552 1.00 35.34 H new ATOM 0 HG12 VAL A 1 6.283 -0.802 -4.860 1.00 35.34 H new ATOM 0 HG13 VAL A 1 8.015 -0.465 -4.625 1.00 35.34 H new ATOM 0 HG21 VAL A 1 7.871 -0.346 -1.545 1.00 60.40 H new ATOM 0 HG22 VAL A 1 8.736 0.853 -2.537 1.00 60.40 H new ATOM 0 HG23 VAL A 1 7.479 1.384 -1.394 1.00 60.40 H new ATOM 17 N ALA A 2 4.545 2.594 -2.914 1.00 12.53 N ATOM 18 CA ALA A 2 3.736 3.491 -2.097 1.00 45.41 C ATOM 19 C ALA A 2 3.138 2.757 -0.902 1.00 70.45 C ATOM 20 O ALA A 2 1.918 2.696 -0.746 1.00 43.43 O ATOM 21 CB ALA A 2 2.636 4.122 -2.937 1.00 75.42 C ATOM 0 H ALA A 2 4.026 1.824 -3.336 1.00 12.53 H new ATOM 0 HA ALA A 2 4.385 4.280 -1.717 1.00 45.41 H new ATOM 0 HB1 ALA A 2 2.040 4.789 -2.314 1.00 75.42 H new ATOM 0 HB2 ALA A 2 3.082 4.690 -3.753 1.00 75.42 H new ATOM 0 HB3 ALA A 2 1.997 3.340 -3.346 1.00 75.42 H new ATOM 27 N ARG A 3 4.004 2.199 -0.063 1.00 33.35 N ATOM 28 CA ARG A 3 3.560 1.466 1.117 1.00 12.12 C ATOM 29 C ARG A 3 2.563 2.291 1.926 1.00 74.40 C ATOM 30 O ARG A 3 1.364 2.015 1.919 1.00 13.20 O ATOM 31 CB ARG A 3 4.758 1.093 1.992 1.00 34.44 C ATOM 32 CG ARG A 3 5.149 -0.373 1.896 1.00 12.02 C ATOM 33 CD ARG A 3 6.297 -0.580 0.921 1.00 72.23 C ATOM 34 NE ARG A 3 6.897 -1.905 1.056 1.00 43.44 N ATOM 35 CZ ARG A 3 7.747 -2.231 2.023 1.00 70.30 C ATOM 36 NH1 ARG A 3 8.094 -1.335 2.936 1.00 51.51 N ATOM 37 NH2 ARG A 3 8.251 -3.457 2.079 1.00 61.51 N ATOM 0 H ARG A 3 5.017 2.240 -0.178 1.00 33.35 H new ATOM 0 HA ARG A 3 3.065 0.554 0.783 1.00 12.12 H new ATOM 0 HB2 ARG A 3 5.612 1.708 1.706 1.00 34.44 H new ATOM 0 HB3 ARG A 3 4.527 1.332 3.030 1.00 34.44 H new ATOM 0 HG2 ARG A 3 5.437 -0.739 2.881 1.00 12.02 H new ATOM 0 HG3 ARG A 3 4.288 -0.960 1.576 1.00 12.02 H new ATOM 0 HD2 ARG A 3 5.935 -0.448 -0.099 1.00 72.23 H new ATOM 0 HD3 ARG A 3 7.058 0.182 1.090 1.00 72.23 H new ATOM 0 HE ARG A 3 6.650 -2.619 0.370 1.00 43.44 H new ATOM 0 HH11 ARG A 3 7.708 -0.392 2.897 1.00 51.51 H new ATOM 0 HH12 ARG A 3 8.747 -1.589 3.677 1.00 51.51 H new ATOM 0 HH21 ARG A 3 7.986 -4.150 1.379 1.00 61.51 H new ATOM 0 HH22 ARG A 3 8.904 -3.707 2.822 1.00 61.51 H new ATOM 51 N GLY A 4 3.068 3.304 2.623 1.00 31.12 N ATOM 52 CA GLY A 4 2.208 4.152 3.428 1.00 44.42 C ATOM 53 C GLY A 4 2.182 5.585 2.934 1.00 3.44 C ATOM 54 O GLY A 4 2.727 6.481 3.580 1.00 70.01 O ATOM 0 H GLY A 4 4.057 3.553 2.645 1.00 31.12 H new ATOM 0 HA2 GLY A 4 1.195 3.749 3.420 1.00 44.42 H new ATOM 0 HA3 GLY A 4 2.550 4.134 4.463 1.00 44.42 H new ATOM 58 N TRP A 5 1.550 5.803 1.787 1.00 34.32 N ATOM 59 CA TRP A 5 1.457 7.138 1.207 1.00 74.42 C ATOM 60 C TRP A 5 0.422 7.981 1.944 1.00 22.22 C ATOM 61 O TRP A 5 -0.538 8.467 1.346 1.00 1.11 O ATOM 62 CB TRP A 5 1.095 7.047 -0.277 1.00 2.03 C ATOM 63 CG TRP A 5 1.735 8.116 -1.110 1.00 63.53 C ATOM 64 CD1 TRP A 5 1.103 8.993 -1.945 1.00 23.23 C ATOM 65 CD2 TRP A 5 3.132 8.418 -1.191 1.00 25.40 C ATOM 66 NE1 TRP A 5 2.024 9.822 -2.539 1.00 54.03 N ATOM 67 CE2 TRP A 5 3.275 9.490 -2.093 1.00 4.21 C ATOM 68 CE3 TRP A 5 4.276 7.888 -0.588 1.00 3.03 C ATOM 69 CZ2 TRP A 5 4.516 10.040 -2.405 1.00 20.31 C ATOM 70 CZ3 TRP A 5 5.507 8.434 -0.899 1.00 11.33 C ATOM 71 CH2 TRP A 5 5.619 9.502 -1.800 1.00 21.42 C ATOM 0 H TRP A 5 1.094 5.073 1.240 1.00 34.32 H new ATOM 0 HA TRP A 5 2.429 7.620 1.308 1.00 74.42 H new ATOM 0 HB2 TRP A 5 1.395 6.071 -0.658 1.00 2.03 H new ATOM 0 HB3 TRP A 5 0.012 7.112 -0.384 1.00 2.03 H new ATOM 0 HD1 TRP A 5 0.037 9.029 -2.113 1.00 23.23 H new ATOM 0 HE1 TRP A 5 1.810 10.565 -3.205 1.00 54.03 H new ATOM 0 HE3 TRP A 5 4.199 7.066 0.109 1.00 3.03 H new ATOM 0 HZ2 TRP A 5 4.605 10.862 -3.100 1.00 20.31 H new ATOM 0 HZ3 TRP A 5 6.398 8.031 -0.440 1.00 11.33 H new ATOM 0 HH2 TRP A 5 6.595 9.908 -2.021 1.00 21.42 H new ATOM 82 N LYS A 6 0.624 8.151 3.246 1.00 14.24 N ATOM 83 CA LYS A 6 -0.291 8.937 4.066 1.00 3.31 C ATOM 84 C LYS A 6 -0.579 10.288 3.418 1.00 62.44 C ATOM 85 O LYS A 6 -1.649 10.497 2.847 1.00 72.44 O ATOM 86 CB LYS A 6 0.296 9.146 5.464 1.00 31.11 C ATOM 87 CG LYS A 6 0.129 7.945 6.379 1.00 22.10 C ATOM 88 CD LYS A 6 1.443 7.558 7.036 1.00 4.14 C ATOM 89 CE LYS A 6 1.242 7.149 8.488 1.00 54.45 C ATOM 90 NZ LYS A 6 1.881 8.110 9.428 1.00 4.24 N ATOM 0 H LYS A 6 1.413 7.755 3.756 1.00 14.24 H new ATOM 0 HA LYS A 6 -1.228 8.386 4.150 1.00 3.31 H new ATOM 0 HB2 LYS A 6 1.357 9.378 5.373 1.00 31.11 H new ATOM 0 HB3 LYS A 6 -0.181 10.012 5.924 1.00 31.11 H new ATOM 0 HG2 LYS A 6 -0.610 8.172 7.147 1.00 22.10 H new ATOM 0 HG3 LYS A 6 -0.255 7.101 5.806 1.00 22.10 H new ATOM 0 HD2 LYS A 6 1.898 6.735 6.485 1.00 4.14 H new ATOM 0 HD3 LYS A 6 2.137 8.397 6.986 1.00 4.14 H new ATOM 0 HE2 LYS A 6 0.175 7.085 8.703 1.00 54.45 H new ATOM 0 HE3 LYS A 6 1.659 6.154 8.646 1.00 54.45 H new ATOM 0 HZ1 LYS A 6 1.722 7.796 10.407 1.00 4.24 H new ATOM 0 HZ2 LYS A 6 2.903 8.152 9.240 1.00 4.24 H new ATOM 0 HZ3 LYS A 6 1.465 9.054 9.295 1.00 4.24 H new ATOM 104 N ARG A 7 0.383 11.200 3.508 1.00 24.25 N ATOM 105 CA ARG A 7 0.232 12.530 2.930 1.00 24.41 C ATOM 106 C ARG A 7 1.119 12.691 1.699 1.00 63.10 C ATOM 107 O ARG A 7 0.659 12.549 0.566 1.00 63.22 O ATOM 108 CB ARG A 7 0.579 13.601 3.965 1.00 13.53 C ATOM 109 CG ARG A 7 -0.418 13.688 5.110 1.00 60.54 C ATOM 110 CD ARG A 7 0.282 13.681 6.460 1.00 60.14 C ATOM 111 NE ARG A 7 -0.497 14.372 7.483 1.00 0.24 N ATOM 112 CZ ARG A 7 -0.129 14.453 8.757 1.00 2.12 C ATOM 113 NH1 ARG A 7 1.001 13.889 9.161 1.00 0.23 N ATOM 114 NH2 ARG A 7 -0.891 15.100 9.630 1.00 73.24 N ATOM 0 H ARG A 7 1.276 11.042 3.976 1.00 24.25 H new ATOM 0 HA ARG A 7 -0.808 12.651 2.626 1.00 24.41 H new ATOM 0 HB2 ARG A 7 1.569 13.394 4.371 1.00 13.53 H new ATOM 0 HB3 ARG A 7 0.634 14.570 3.468 1.00 13.53 H new ATOM 0 HG2 ARG A 7 -1.010 14.598 5.010 1.00 60.54 H new ATOM 0 HG3 ARG A 7 -1.112 12.849 5.054 1.00 60.54 H new ATOM 0 HD2 ARG A 7 0.458 12.652 6.772 1.00 60.14 H new ATOM 0 HD3 ARG A 7 1.258 14.156 6.365 1.00 60.14 H new ATOM 0 HE ARG A 7 -1.372 14.817 7.205 1.00 0.24 H new ATOM 0 HH11 ARG A 7 1.590 13.392 8.493 1.00 0.23 H new ATOM 0 HH12 ARG A 7 1.281 13.953 10.140 1.00 0.23 H new ATOM 0 HH21 ARG A 7 -1.761 15.536 9.323 1.00 73.24 H new ATOM 0 HH22 ARG A 7 -0.607 15.161 10.608 1.00 73.24 H new ATOM 128 N LYS A 8 2.394 12.989 1.929 1.00 15.11 N ATOM 129 CA LYS A 8 3.346 13.169 0.840 1.00 3.43 C ATOM 130 C LYS A 8 4.512 12.194 0.970 1.00 72.10 C ATOM 131 O LYS A 8 4.536 11.151 0.315 1.00 3.02 O ATOM 132 CB LYS A 8 3.870 14.607 0.826 1.00 1.33 C ATOM 133 CG LYS A 8 3.812 15.289 2.182 1.00 10.03 C ATOM 134 CD LYS A 8 2.479 15.986 2.399 1.00 3.04 C ATOM 135 CE LYS A 8 2.456 17.359 1.746 1.00 12.52 C ATOM 136 NZ LYS A 8 2.406 18.453 2.756 1.00 44.02 N ATOM 0 H LYS A 8 2.791 13.111 2.861 1.00 15.11 H new ATOM 0 HA LYS A 8 2.829 12.967 -0.098 1.00 3.43 H new ATOM 0 HB2 LYS A 8 4.901 14.605 0.473 1.00 1.33 H new ATOM 0 HB3 LYS A 8 3.289 15.189 0.111 1.00 1.33 H new ATOM 0 HG2 LYS A 8 3.970 14.551 2.968 1.00 10.03 H new ATOM 0 HG3 LYS A 8 4.621 16.016 2.260 1.00 10.03 H new ATOM 0 HD2 LYS A 8 1.676 15.373 1.989 1.00 3.04 H new ATOM 0 HD3 LYS A 8 2.290 16.087 3.468 1.00 3.04 H new ATOM 0 HE2 LYS A 8 3.342 17.480 1.123 1.00 12.52 H new ATOM 0 HE3 LYS A 8 1.591 17.433 1.087 1.00 12.52 H new ATOM 0 HZ1 LYS A 8 2.392 19.373 2.271 1.00 44.02 H new ATOM 0 HZ2 LYS A 8 1.547 18.353 3.334 1.00 44.02 H new ATOM 0 HZ3 LYS A 8 3.244 18.398 3.369 1.00 44.02 H new ATOM 150 N CYS A 9 5.474 12.539 1.818 1.00 31.55 N ATOM 151 CA CYS A 9 6.642 11.692 2.034 1.00 2.24 C ATOM 152 C CYS A 9 6.756 11.286 3.500 1.00 33.20 C ATOM 153 O CYS A 9 7.698 11.655 4.201 1.00 1.20 O ATOM 154 CB CYS A 9 7.913 12.420 1.594 1.00 3.04 C ATOM 155 SG CYS A 9 9.234 11.322 1.029 1.00 2.41 S ATOM 0 H CYS A 9 5.469 13.399 2.367 1.00 31.55 H new ATOM 0 HA CYS A 9 6.522 10.790 1.434 1.00 2.24 H new ATOM 0 HB2 CYS A 9 7.662 13.113 0.791 1.00 3.04 H new ATOM 0 HB3 CYS A 9 8.283 13.018 2.427 1.00 3.04 H new ATOM 0 HG CYS A 9 10.266 12.030 0.676 1.00 2.41 H new ATOM 161 N PRO A 10 5.772 10.508 3.977 1.00 63.05 N ATOM 162 CA PRO A 10 5.739 10.035 5.364 1.00 54.33 C ATOM 163 C PRO A 10 6.826 9.006 5.652 1.00 73.31 C ATOM 164 O PRO A 10 7.730 8.799 4.842 1.00 43.33 O ATOM 165 CB PRO A 10 4.352 9.398 5.488 1.00 43.22 C ATOM 166 CG PRO A 10 3.993 9.000 4.098 1.00 55.31 C ATOM 167 CD PRO A 10 4.618 10.030 3.198 1.00 71.55 C ATOM 0 HA PRO A 10 5.918 10.842 6.074 1.00 54.33 H new ATOM 0 HB2 PRO A 10 4.370 8.536 6.155 1.00 43.22 H new ATOM 0 HB3 PRO A 10 3.628 10.102 5.898 1.00 43.22 H new ATOM 0 HG2 PRO A 10 4.368 8.002 3.869 1.00 55.31 H new ATOM 0 HG3 PRO A 10 2.911 8.972 3.967 1.00 55.31 H new ATOM 0 HD2 PRO A 10 4.927 9.598 2.246 1.00 71.55 H new ATOM 0 HD3 PRO A 10 3.924 10.839 2.970 1.00 71.55 H new ATOM 175 N LEU A 11 6.732 8.361 6.810 1.00 52.41 N ATOM 176 CA LEU A 11 7.708 7.352 7.205 1.00 33.30 C ATOM 177 C LEU A 11 7.599 6.114 6.320 1.00 20.25 C ATOM 178 O LEU A 11 8.508 5.284 6.282 1.00 74.21 O ATOM 179 CB LEU A 11 7.505 6.964 8.671 1.00 41.41 C ATOM 180 CG LEU A 11 7.825 8.047 9.702 1.00 44.43 C ATOM 181 CD1 LEU A 11 7.504 7.560 11.106 1.00 60.31 C ATOM 182 CD2 LEU A 11 9.285 8.464 9.601 1.00 5.31 C ATOM 0 H LEU A 11 5.990 8.519 7.491 1.00 52.41 H new ATOM 0 HA LEU A 11 8.704 7.778 7.083 1.00 33.30 H new ATOM 0 HB2 LEU A 11 6.467 6.658 8.805 1.00 41.41 H new ATOM 0 HB3 LEU A 11 8.124 6.093 8.885 1.00 41.41 H new ATOM 0 HG LEU A 11 7.203 8.917 9.491 1.00 44.43 H new ATOM 0 HD11 LEU A 11 7.738 8.344 11.826 1.00 60.31 H new ATOM 0 HD12 LEU A 11 6.445 7.312 11.172 1.00 60.31 H new ATOM 0 HD13 LEU A 11 8.099 6.674 11.329 1.00 60.31 H new ATOM 0 HD21 LEU A 11 9.495 9.235 10.342 1.00 5.31 H new ATOM 0 HD22 LEU A 11 9.924 7.600 9.785 1.00 5.31 H new ATOM 0 HD23 LEU A 11 9.483 8.856 8.603 1.00 5.31 H new ATOM 194 N PHE A 12 6.482 5.997 5.609 1.00 5.23 N ATOM 195 CA PHE A 12 6.255 4.861 4.724 1.00 43.34 C ATOM 196 C PHE A 12 6.062 5.325 3.283 1.00 54.21 C ATOM 197 O PHE A 12 4.952 5.292 2.752 1.00 23.51 O ATOM 198 CB PHE A 12 5.032 4.065 5.184 1.00 43.33 C ATOM 199 CG PHE A 12 5.272 3.268 6.434 1.00 54.10 C ATOM 200 CD1 PHE A 12 5.195 3.869 7.680 1.00 1.10 C ATOM 201 CD2 PHE A 12 5.574 1.918 6.363 1.00 34.41 C ATOM 202 CE1 PHE A 12 5.414 3.138 8.833 1.00 44.34 C ATOM 203 CE2 PHE A 12 5.793 1.182 7.512 1.00 25.31 C ATOM 204 CZ PHE A 12 5.715 1.793 8.748 1.00 10.03 C ATOM 0 H PHE A 12 5.720 6.675 5.629 1.00 5.23 H new ATOM 0 HA PHE A 12 7.134 4.218 4.766 1.00 43.34 H new ATOM 0 HB2 PHE A 12 4.204 4.753 5.354 1.00 43.33 H new ATOM 0 HB3 PHE A 12 4.726 3.390 4.385 1.00 43.33 H new ATOM 0 HD1 PHE A 12 4.961 4.921 7.751 1.00 1.10 H new ATOM 0 HD2 PHE A 12 5.639 1.435 5.399 1.00 34.41 H new ATOM 0 HE1 PHE A 12 5.350 3.618 9.798 1.00 44.34 H new ATOM 0 HE2 PHE A 12 6.025 0.129 7.443 1.00 25.31 H new ATOM 0 HZ PHE A 12 5.889 1.220 9.647 1.00 10.03 H new ATOM 214 N GLY A 13 7.151 5.759 2.656 1.00 52.24 N ATOM 215 CA GLY A 13 7.080 6.225 1.283 1.00 62.42 C ATOM 216 C GLY A 13 7.737 5.265 0.311 1.00 64.02 C ATOM 217 O GLY A 13 7.181 4.214 -0.008 1.00 51.25 O ATOM 0 H GLY A 13 8.081 5.796 3.074 1.00 52.24 H new ATOM 0 HA2 GLY A 13 6.036 6.363 1.003 1.00 62.42 H new ATOM 0 HA3 GLY A 13 7.562 7.200 1.208 1.00 62.42 H new ATOM 221 N LYS A 14 8.925 5.626 -0.163 1.00 51.43 N ATOM 222 CA LYS A 14 9.660 4.791 -1.105 1.00 72.34 C ATOM 223 C LYS A 14 10.822 4.085 -0.415 1.00 20.44 C ATOM 224 O LYS A 14 11.240 3.005 -0.830 1.00 64.13 O ATOM 225 CB LYS A 14 10.182 5.636 -2.269 1.00 50.41 C ATOM 226 CG LYS A 14 9.102 6.046 -3.256 1.00 3.44 C ATOM 227 CD LYS A 14 9.012 7.558 -3.387 1.00 62.54 C ATOM 228 CE LYS A 14 7.926 7.967 -4.370 1.00 44.55 C ATOM 229 NZ LYS A 14 8.462 8.828 -5.462 1.00 23.43 N ATOM 0 H LYS A 14 9.399 6.493 0.091 1.00 51.43 H new ATOM 0 HA LYS A 14 8.976 4.035 -1.491 1.00 72.34 H new ATOM 0 HB2 LYS A 14 10.658 6.532 -1.871 1.00 50.41 H new ATOM 0 HB3 LYS A 14 10.952 5.074 -2.798 1.00 50.41 H new ATOM 0 HG2 LYS A 14 9.313 5.607 -4.231 1.00 3.44 H new ATOM 0 HG3 LYS A 14 8.140 5.650 -2.930 1.00 3.44 H new ATOM 0 HD2 LYS A 14 8.806 7.997 -2.411 1.00 62.54 H new ATOM 0 HD3 LYS A 14 9.972 7.954 -3.718 1.00 62.54 H new ATOM 0 HE2 LYS A 14 7.471 7.075 -4.801 1.00 44.55 H new ATOM 0 HE3 LYS A 14 7.138 8.502 -3.839 1.00 44.55 H new ATOM 0 HZ1 LYS A 14 7.691 9.086 -6.111 1.00 23.43 H new ATOM 0 HZ2 LYS A 14 8.873 9.691 -5.053 1.00 23.43 H new ATOM 0 HZ3 LYS A 14 9.196 8.309 -5.985 1.00 23.43 H new ATOM 243 N GLY A 15 11.339 4.701 0.644 1.00 53.40 N ATOM 244 CA GLY A 15 12.447 4.116 1.376 1.00 53.21 C ATOM 245 C GLY A 15 12.036 2.889 2.165 1.00 25.21 C ATOM 246 O GLY A 15 12.433 1.771 1.838 1.00 33.12 O ATOM 0 H GLY A 15 11.010 5.595 1.008 1.00 53.40 H new ATOM 0 HA2 GLY A 15 13.239 3.846 0.677 1.00 53.21 H new ATOM 0 HA3 GLY A 15 12.862 4.860 2.056 1.00 53.21 H new ATOM 250 N GLY A 16 11.241 3.097 3.210 1.00 55.24 N ATOM 251 CA GLY A 16 10.791 1.990 4.033 1.00 63.44 C ATOM 252 C GLY A 16 10.459 2.417 5.449 1.00 64.33 C ATOM 253 O GLY A 16 11.175 3.221 6.045 1.00 12.40 O ATOM 0 H GLY A 16 10.900 4.013 3.501 1.00 55.24 H new ATOM 0 HA2 GLY A 16 9.910 1.537 3.577 1.00 63.44 H new ATOM 0 HA3 GLY A 16 11.565 1.223 4.060 1.00 63.44 H new TER 257 GLY A 16