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+ 144:sc= -0.4 (180deg=-0.564) 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= -1.28 USER MOD Single : A 14 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.0818) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.237 0.855 -4.958 1.00 32.20 N ATOM 2 CA VAL A 1 3.082 1.265 -3.843 1.00 13.31 C ATOM 3 C VAL A 1 2.252 1.887 -2.725 1.00 23.11 C ATOM 4 O VAL A 1 1.587 2.903 -2.923 1.00 71.11 O ATOM 5 CB VAL A 1 4.154 2.275 -4.293 1.00 64.34 C ATOM 6 CG1 VAL A 1 5.197 1.592 -5.165 1.00 43.23 C ATOM 7 CG2 VAL A 1 3.512 3.441 -5.030 1.00 23.24 C ATOM 0 H1 VAL A 1 2.741 1.016 -5.853 1.00 32.20 H new ATOM 0 H2 VAL A 1 2.008 -0.155 -4.867 1.00 32.20 H new ATOM 0 H3 VAL A 1 1.358 1.411 -4.951 1.00 32.20 H new ATOM 0 HA VAL A 1 3.573 0.366 -3.471 1.00 13.31 H new ATOM 0 HB VAL A 1 4.654 2.667 -3.407 1.00 64.34 H new ATOM 0 HG11 VAL A 1 5.947 2.321 -5.474 1.00 43.23 H new ATOM 0 HG12 VAL A 1 5.678 0.794 -4.599 1.00 43.23 H new ATOM 0 HG13 VAL A 1 4.715 1.171 -6.047 1.00 43.23 H new ATOM 0 HG21 VAL A 1 4.284 4.145 -5.341 1.00 23.24 H new ATOM 0 HG22 VAL A 1 2.985 3.070 -5.909 1.00 23.24 H new ATOM 0 HG23 VAL A 1 2.806 3.945 -4.369 1.00 23.24 H new ATOM 17 N ALA A 2 2.297 1.270 -1.549 1.00 25.42 N ATOM 18 CA ALA A 2 1.552 1.764 -0.398 1.00 22.44 C ATOM 19 C ALA A 2 2.492 2.152 0.739 1.00 53.10 C ATOM 20 O ALA A 2 2.107 2.135 1.908 1.00 12.42 O ATOM 21 CB ALA A 2 0.555 0.716 0.074 1.00 14.23 C ATOM 0 H ALA A 2 2.842 0.427 -1.368 1.00 25.42 H new ATOM 0 HA ALA A 2 1.007 2.657 -0.705 1.00 22.44 H new ATOM 0 HB1 ALA A 2 0.005 1.098 0.934 1.00 14.23 H new ATOM 0 HB2 ALA A 2 -0.144 0.489 -0.732 1.00 14.23 H new ATOM 0 HB3 ALA A 2 1.088 -0.191 0.358 1.00 14.23 H new ATOM 27 N ARG A 3 3.725 2.501 0.388 1.00 62.21 N ATOM 28 CA ARG A 3 4.720 2.892 1.379 1.00 21.44 C ATOM 29 C ARG A 3 4.474 4.318 1.863 1.00 23.44 C ATOM 30 O ARG A 3 3.984 4.532 2.971 1.00 1.32 O ATOM 31 CB ARG A 3 6.128 2.776 0.793 1.00 42.31 C ATOM 32 CG ARG A 3 6.656 1.352 0.752 1.00 61.51 C ATOM 33 CD ARG A 3 6.415 0.707 -0.604 1.00 44.13 C ATOM 34 NE ARG A 3 6.757 -0.713 -0.604 1.00 44.30 N ATOM 35 CZ ARG A 3 6.557 -1.517 -1.642 1.00 31.10 C ATOM 36 NH1 ARG A 3 6.020 -1.044 -2.758 1.00 13.42 N ATOM 37 NH2 ARG A 3 6.895 -2.798 -1.565 1.00 74.02 N ATOM 0 H ARG A 3 4.059 2.521 -0.576 1.00 62.21 H new ATOM 0 HA ARG A 3 4.632 2.218 2.231 1.00 21.44 H new ATOM 0 HB2 ARG A 3 6.126 3.183 -0.218 1.00 42.31 H new ATOM 0 HB3 ARG A 3 6.809 3.390 1.382 1.00 42.31 H new ATOM 0 HG2 ARG A 3 7.724 1.352 0.971 1.00 61.51 H new ATOM 0 HG3 ARG A 3 6.171 0.761 1.529 1.00 61.51 H new ATOM 0 HD2 ARG A 3 5.368 0.828 -0.882 1.00 44.13 H new ATOM 0 HD3 ARG A 3 7.007 1.222 -1.361 1.00 44.13 H new ATOM 0 HE ARG A 3 7.172 -1.109 0.239 1.00 44.30 H new ATOM 0 HH11 ARG A 3 5.759 -0.060 -2.821 1.00 13.42 H new ATOM 0 HH12 ARG A 3 5.868 -1.664 -3.553 1.00 13.42 H new ATOM 0 HH21 ARG A 3 7.309 -3.166 -0.708 1.00 74.02 H new ATOM 0 HH22 ARG A 3 6.741 -3.415 -2.363 1.00 74.02 H new ATOM 51 N GLY A 4 4.819 5.290 1.024 1.00 22.24 N ATOM 52 CA GLY A 4 4.629 6.683 1.385 1.00 63.33 C ATOM 53 C GLY A 4 3.212 7.159 1.133 1.00 22.43 C ATOM 54 O GLY A 4 2.998 8.145 0.429 1.00 54.01 O ATOM 0 H GLY A 4 5.226 5.138 0.101 1.00 22.24 H new ATOM 0 HA2 GLY A 4 4.873 6.819 2.439 1.00 63.33 H new ATOM 0 HA3 GLY A 4 5.323 7.301 0.815 1.00 63.33 H new ATOM 58 N TRP A 5 2.243 6.456 1.709 1.00 64.24 N ATOM 59 CA TRP A 5 0.839 6.811 1.541 1.00 12.54 C ATOM 60 C TRP A 5 0.190 7.113 2.888 1.00 54.04 C ATOM 61 O TRP A 5 -1.002 6.873 3.081 1.00 14.42 O ATOM 62 CB TRP A 5 0.085 5.681 0.840 1.00 60.43 C ATOM 63 CG TRP A 5 -0.696 6.139 -0.355 1.00 31.24 C ATOM 64 CD1 TRP A 5 -0.860 5.468 -1.533 1.00 13.30 C ATOM 65 CD2 TRP A 5 -1.417 7.369 -0.487 1.00 31.44 C ATOM 66 NE1 TRP A 5 -1.640 6.207 -2.390 1.00 0.43 N ATOM 67 CE2 TRP A 5 -1.995 7.377 -1.771 1.00 71.12 C ATOM 68 CE3 TRP A 5 -1.632 8.463 0.356 1.00 74.43 C ATOM 69 CZ2 TRP A 5 -2.772 8.437 -2.231 1.00 22.02 C ATOM 70 CZ3 TRP A 5 -2.403 9.514 -0.102 1.00 53.10 C ATOM 71 CH2 TRP A 5 -2.966 9.495 -1.385 1.00 52.11 C ATOM 0 H TRP A 5 2.404 5.638 2.296 1.00 64.24 H new ATOM 0 HA TRP A 5 0.788 7.708 0.924 1.00 12.54 H new ATOM 0 HB2 TRP A 5 0.797 4.917 0.528 1.00 60.43 H new ATOM 0 HB3 TRP A 5 -0.595 5.212 1.551 1.00 60.43 H new ATOM 0 HD1 TRP A 5 -0.439 4.499 -1.758 1.00 13.30 H new ATOM 0 HE1 TRP A 5 -1.911 5.930 -3.334 1.00 0.43 H new ATOM 0 HE3 TRP A 5 -1.203 8.486 1.347 1.00 74.43 H new ATOM 0 HZ2 TRP A 5 -3.206 8.425 -3.220 1.00 22.02 H new ATOM 0 HZ3 TRP A 5 -2.575 10.365 0.540 1.00 53.10 H new ATOM 0 HH2 TRP A 5 -3.565 10.332 -1.713 1.00 52.11 H new ATOM 82 N LYS A 6 0.981 7.640 3.816 1.00 15.21 N ATOM 83 CA LYS A 6 0.483 7.976 5.145 1.00 52.32 C ATOM 84 C LYS A 6 -0.129 9.374 5.159 1.00 21.52 C ATOM 85 O LYS A 6 -1.350 9.527 5.140 1.00 73.34 O ATOM 86 CB LYS A 6 1.614 7.893 6.172 1.00 62.21 C ATOM 87 CG LYS A 6 1.556 6.649 7.041 1.00 32.33 C ATOM 88 CD LYS A 6 2.942 6.215 7.488 1.00 11.00 C ATOM 89 CE LYS A 6 3.135 6.418 8.983 1.00 14.00 C ATOM 90 NZ LYS A 6 3.296 7.857 9.331 1.00 34.02 N ATOM 0 H LYS A 6 1.970 7.844 3.673 1.00 15.21 H new ATOM 0 HA LYS A 6 -0.292 7.256 5.408 1.00 52.32 H new ATOM 0 HB2 LYS A 6 2.570 7.917 5.650 1.00 62.21 H new ATOM 0 HB3 LYS A 6 1.578 8.775 6.812 1.00 62.21 H new ATOM 0 HG2 LYS A 6 0.935 6.844 7.916 1.00 32.33 H new ATOM 0 HG3 LYS A 6 1.081 5.839 6.487 1.00 32.33 H new ATOM 0 HD2 LYS A 6 3.093 5.164 7.240 1.00 11.00 H new ATOM 0 HD3 LYS A 6 3.696 6.783 6.942 1.00 11.00 H new ATOM 0 HE2 LYS A 6 2.279 6.008 9.519 1.00 14.00 H new ATOM 0 HE3 LYS A 6 4.013 5.864 9.314 1.00 14.00 H new ATOM 0 HZ1 LYS A 6 3.425 7.953 10.358 1.00 34.02 H new ATOM 0 HZ2 LYS A 6 4.128 8.242 8.840 1.00 34.02 H new ATOM 0 HZ3 LYS A 6 2.447 8.382 9.038 1.00 34.02 H new ATOM 104 N ARG A 7 0.727 10.389 5.192 1.00 5.21 N ATOM 105 CA ARG A 7 0.271 11.774 5.209 1.00 74.43 C ATOM 106 C ARG A 7 0.815 12.540 4.007 1.00 52.22 C ATOM 107 O ARG A 7 0.102 12.773 3.030 1.00 11.34 O ATOM 108 CB ARG A 7 0.705 12.461 6.505 1.00 72.24 C ATOM 109 CG ARG A 7 -0.296 12.311 7.638 1.00 13.04 C ATOM 110 CD ARG A 7 0.366 11.781 8.900 1.00 23.22 C ATOM 111 NE ARG A 7 0.879 12.858 9.743 1.00 33.43 N ATOM 112 CZ ARG A 7 1.233 12.692 11.013 1.00 63.23 C ATOM 113 NH1 ARG A 7 1.132 11.499 11.582 1.00 30.23 N ATOM 114 NH2 ARG A 7 1.691 13.721 11.715 1.00 71.52 N ATOM 0 H ARG A 7 1.741 10.279 5.208 1.00 5.21 H new ATOM 0 HA ARG A 7 -0.818 11.772 5.155 1.00 74.43 H new ATOM 0 HB2 ARG A 7 1.663 12.049 6.821 1.00 72.24 H new ATOM 0 HB3 ARG A 7 0.863 13.522 6.309 1.00 72.24 H new ATOM 0 HG2 ARG A 7 -0.759 13.276 7.846 1.00 13.04 H new ATOM 0 HG3 ARG A 7 -1.094 11.634 7.333 1.00 13.04 H new ATOM 0 HD2 ARG A 7 -0.354 11.189 9.466 1.00 23.22 H new ATOM 0 HD3 ARG A 7 1.183 11.113 8.628 1.00 23.22 H new ATOM 0 HE ARG A 7 0.970 13.788 9.335 1.00 33.43 H new ATOM 0 HH11 ARG A 7 0.782 10.706 11.045 1.00 30.23 H new ATOM 0 HH12 ARG A 7 1.404 11.374 12.557 1.00 30.23 H new ATOM 0 HH21 ARG A 7 1.771 14.640 11.280 1.00 71.52 H new ATOM 0 HH22 ARG A 7 1.963 13.593 12.690 1.00 71.52 H new ATOM 128 N LYS A 8 2.082 12.930 4.085 1.00 5.52 N ATOM 129 CA LYS A 8 2.724 13.670 3.005 1.00 40.22 C ATOM 130 C LYS A 8 3.937 12.914 2.473 1.00 22.21 C ATOM 131 O LYS A 8 4.708 13.443 1.672 1.00 44.30 O ATOM 132 CB LYS A 8 3.148 15.058 3.491 1.00 52.13 C ATOM 133 CG LYS A 8 4.028 15.027 4.729 1.00 74.35 C ATOM 134 CD LYS A 8 5.444 15.479 4.417 1.00 3.22 C ATOM 135 CE LYS A 8 5.558 16.996 4.417 1.00 54.03 C ATOM 136 NZ LYS A 8 6.961 17.447 4.206 1.00 51.41 N ATOM 0 H LYS A 8 2.686 12.746 4.886 1.00 5.52 H new ATOM 0 HA LYS A 8 2.003 13.780 2.195 1.00 40.22 H new ATOM 0 HB2 LYS A 8 3.682 15.567 2.689 1.00 52.13 H new ATOM 0 HB3 LYS A 8 2.256 15.647 3.704 1.00 52.13 H new ATOM 0 HG2 LYS A 8 3.600 15.671 5.497 1.00 74.35 H new ATOM 0 HG3 LYS A 8 4.049 14.016 5.136 1.00 74.35 H new ATOM 0 HD2 LYS A 8 6.131 15.062 5.153 1.00 3.22 H new ATOM 0 HD3 LYS A 8 5.745 15.090 3.444 1.00 3.22 H new ATOM 0 HE2 LYS A 8 4.922 17.408 3.633 1.00 54.03 H new ATOM 0 HE3 LYS A 8 5.189 17.388 5.365 1.00 54.03 H new ATOM 0 HZ1 LYS A 8 6.996 18.486 4.213 1.00 51.41 H new ATOM 0 HZ2 LYS A 8 7.563 17.075 4.968 1.00 51.41 H new ATOM 0 HZ3 LYS A 8 7.305 17.095 3.290 1.00 51.41 H new ATOM 150 N CYS A 9 4.099 11.674 2.922 1.00 1.22 N ATOM 151 CA CYS A 9 5.219 10.845 2.491 1.00 74.35 C ATOM 152 C CYS A 9 5.333 10.835 0.970 1.00 62.33 C ATOM 153 O CYS A 9 4.517 10.241 0.265 1.00 70.50 O ATOM 154 CB CYS A 9 5.052 9.416 3.011 1.00 4.31 C ATOM 155 SG CYS A 9 4.825 9.305 4.801 1.00 33.13 S ATOM 0 H CYS A 9 3.469 11.221 3.584 1.00 1.22 H new ATOM 0 HA CYS A 9 6.134 11.270 2.904 1.00 74.35 H new ATOM 0 HB2 CYS A 9 4.194 8.959 2.518 1.00 4.31 H new ATOM 0 HB3 CYS A 9 5.929 8.833 2.730 1.00 4.31 H new ATOM 0 HG CYS A 9 4.691 8.059 5.145 1.00 33.13 H new ATOM 161 N PRO A 10 6.369 11.509 0.450 1.00 43.34 N ATOM 162 CA PRO A 10 6.615 11.594 -0.993 1.00 53.11 C ATOM 163 C PRO A 10 7.059 10.261 -1.585 1.00 24.01 C ATOM 164 O PRO A 10 6.495 9.790 -2.573 1.00 64.15 O ATOM 165 CB PRO A 10 7.738 12.629 -1.102 1.00 32.53 C ATOM 166 CG PRO A 10 8.439 12.566 0.211 1.00 34.04 C ATOM 167 CD PRO A 10 7.381 12.241 1.230 1.00 24.31 C ATOM 0 HA PRO A 10 5.714 11.863 -1.544 1.00 53.11 H new ATOM 0 HB2 PRO A 10 8.415 12.394 -1.924 1.00 32.53 H new ATOM 0 HB3 PRO A 10 7.341 13.626 -1.291 1.00 32.53 H new ATOM 0 HG2 PRO A 10 9.218 11.804 0.201 1.00 34.04 H new ATOM 0 HG3 PRO A 10 8.924 13.515 0.441 1.00 34.04 H new ATOM 0 HD2 PRO A 10 7.779 11.633 2.043 1.00 24.31 H new ATOM 0 HD3 PRO A 10 6.966 13.143 1.680 1.00 24.31 H new ATOM 175 N LEU A 11 8.073 9.657 -0.975 1.00 31.24 N ATOM 176 CA LEU A 11 8.593 8.376 -1.441 1.00 42.30 C ATOM 177 C LEU A 11 8.515 7.323 -0.340 1.00 51.24 C ATOM 178 O LEU A 11 7.601 6.498 -0.320 1.00 3.10 O ATOM 179 CB LEU A 11 10.040 8.532 -1.911 1.00 45.32 C ATOM 180 CG LEU A 11 10.775 7.238 -2.263 1.00 2.32 C ATOM 181 CD1 LEU A 11 11.217 7.254 -3.718 1.00 23.12 C ATOM 182 CD2 LEU A 11 11.970 7.037 -1.343 1.00 23.45 C ATOM 0 H LEU A 11 8.551 10.034 -0.157 1.00 31.24 H new ATOM 0 HA LEU A 11 7.978 8.045 -2.278 1.00 42.30 H new ATOM 0 HB2 LEU A 11 10.048 9.181 -2.787 1.00 45.32 H new ATOM 0 HB3 LEU A 11 10.601 9.044 -1.130 1.00 45.32 H new ATOM 0 HG LEU A 11 10.089 6.403 -2.122 1.00 2.32 H new ATOM 0 HD11 LEU A 11 11.738 6.325 -3.950 1.00 23.12 H new ATOM 0 HD12 LEU A 11 10.343 7.351 -4.363 1.00 23.12 H new ATOM 0 HD13 LEU A 11 11.887 8.098 -3.886 1.00 23.12 H new ATOM 0 HD21 LEU A 11 12.481 6.111 -1.608 1.00 23.45 H new ATOM 0 HD22 LEU A 11 12.658 7.875 -1.452 1.00 23.45 H new ATOM 0 HD23 LEU A 11 11.628 6.980 -0.310 1.00 23.45 H new ATOM 194 N PHE A 12 9.478 7.359 0.575 1.00 73.41 N ATOM 195 CA PHE A 12 9.517 6.408 1.680 1.00 3.01 C ATOM 196 C PHE A 12 9.481 7.133 3.022 1.00 32.24 C ATOM 197 O PHE A 12 10.487 7.210 3.726 1.00 33.54 O ATOM 198 CB PHE A 12 10.775 5.541 1.590 1.00 74.20 C ATOM 199 CG PHE A 12 10.546 4.223 0.907 1.00 30.42 C ATOM 200 CD1 PHE A 12 11.003 3.045 1.476 1.00 70.45 C ATOM 201 CD2 PHE A 12 9.874 4.162 -0.303 1.00 65.23 C ATOM 202 CE1 PHE A 12 10.794 1.830 0.850 1.00 30.21 C ATOM 203 CE2 PHE A 12 9.662 2.950 -0.933 1.00 61.01 C ATOM 204 CZ PHE A 12 10.123 1.783 -0.356 1.00 65.24 C ATOM 0 H PHE A 12 10.241 8.036 0.573 1.00 73.41 H new ATOM 0 HA PHE A 12 8.637 5.769 1.608 1.00 3.01 H new ATOM 0 HB2 PHE A 12 11.548 6.090 1.052 1.00 74.20 H new ATOM 0 HB3 PHE A 12 11.154 5.359 2.596 1.00 74.20 H new ATOM 0 HD1 PHE A 12 11.528 3.076 2.419 1.00 70.45 H new ATOM 0 HD2 PHE A 12 9.512 5.071 -0.759 1.00 65.23 H new ATOM 0 HE1 PHE A 12 11.155 0.919 1.304 1.00 30.21 H new ATOM 0 HE2 PHE A 12 9.136 2.916 -1.876 1.00 61.01 H new ATOM 0 HZ PHE A 12 9.959 0.835 -0.847 1.00 65.24 H new ATOM 214 N GLY A 13 8.312 7.664 3.370 1.00 44.11 N ATOM 215 CA GLY A 13 8.166 8.376 4.626 1.00 53.43 C ATOM 216 C GLY A 13 7.467 7.547 5.685 1.00 73.15 C ATOM 217 O GLY A 13 6.969 8.082 6.675 1.00 12.23 O ATOM 0 H GLY A 13 7.464 7.614 2.805 1.00 44.11 H new ATOM 0 HA2 GLY A 13 9.151 8.670 4.990 1.00 53.43 H new ATOM 0 HA3 GLY A 13 7.602 9.293 4.457 1.00 53.43 H new ATOM 221 N LYS A 14 7.427 6.235 5.476 1.00 50.44 N ATOM 222 CA LYS A 14 6.783 5.329 6.419 1.00 24.11 C ATOM 223 C LYS A 14 7.399 5.462 7.808 1.00 4.31 C ATOM 224 O LYS A 14 6.718 5.293 8.819 1.00 64.24 O ATOM 225 CB LYS A 14 6.905 3.883 5.933 1.00 53.05 C ATOM 226 CG LYS A 14 6.148 2.886 6.793 1.00 5.15 C ATOM 227 CD LYS A 14 4.646 3.095 6.699 1.00 23.24 C ATOM 228 CE LYS A 14 3.936 1.833 6.233 1.00 24.02 C ATOM 229 NZ LYS A 14 4.270 1.499 4.821 1.00 75.22 N ATOM 0 H LYS A 14 7.833 5.776 4.661 1.00 50.44 H new ATOM 0 HA LYS A 14 5.729 5.598 6.480 1.00 24.11 H new ATOM 0 HB2 LYS A 14 6.536 3.820 4.909 1.00 53.05 H new ATOM 0 HB3 LYS A 14 7.958 3.604 5.910 1.00 53.05 H new ATOM 0 HG2 LYS A 14 6.395 1.872 6.479 1.00 5.15 H new ATOM 0 HG3 LYS A 14 6.466 2.985 7.831 1.00 5.15 H new ATOM 0 HD2 LYS A 14 4.258 3.394 7.673 1.00 23.24 H new ATOM 0 HD3 LYS A 14 4.434 3.910 6.007 1.00 23.24 H new ATOM 0 HE2 LYS A 14 4.214 1.000 6.879 1.00 24.02 H new ATOM 0 HE3 LYS A 14 2.858 1.966 6.330 1.00 24.02 H new ATOM 0 HZ1 LYS A 14 3.394 1.312 4.292 1.00 75.22 H new ATOM 0 HZ2 LYS A 14 4.774 2.298 4.385 1.00 75.22 H new ATOM 0 HZ3 LYS A 14 4.876 0.654 4.798 1.00 75.22 H new ATOM 243 N GLY A 15 8.693 5.769 7.850 1.00 34.35 N ATOM 244 CA GLY A 15 9.378 5.921 9.121 1.00 54.13 C ATOM 245 C GLY A 15 9.688 7.370 9.442 1.00 31.41 C ATOM 246 O GLY A 15 10.789 7.692 9.885 1.00 43.42 O ATOM 0 H GLY A 15 9.278 5.915 7.027 1.00 34.35 H new ATOM 0 HA2 GLY A 15 8.762 5.500 9.915 1.00 54.13 H new ATOM 0 HA3 GLY A 15 10.306 5.350 9.101 1.00 54.13 H new ATOM 250 N GLY A 16 8.714 8.246 9.217 1.00 14.10 N ATOM 251 CA GLY A 16 8.909 9.658 9.489 1.00 14.14 C ATOM 252 C GLY A 16 9.131 10.467 8.227 1.00 70.21 C ATOM 253 O GLY A 16 9.310 9.906 7.146 1.00 22.20 O ATOM 0 H GLY A 16 7.793 8.003 8.851 1.00 14.10 H new ATOM 0 HA2 GLY A 16 8.038 10.047 10.017 1.00 14.14 H new ATOM 0 HA3 GLY A 16 9.765 9.782 10.152 1.00 14.14 H new TER 257 GLY A 16