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+ -161:sc= -0.101 (180deg=-0.826) 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 4.928 -1.802 -2.339 1.00 52.33 N ATOM 2 CA VAL A 1 5.493 -0.865 -1.376 1.00 2.13 C ATOM 3 C VAL A 1 6.309 0.217 -2.075 1.00 20.15 C ATOM 4 O VAL A 1 6.430 1.336 -1.577 1.00 55.14 O ATOM 5 CB VAL A 1 6.389 -1.586 -0.351 1.00 34.12 C ATOM 6 CG1 VAL A 1 6.955 -0.595 0.655 1.00 71.04 C ATOM 7 CG2 VAL A 1 5.611 -2.687 0.354 1.00 72.31 C ATOM 0 H1 VAL A 1 4.139 -2.318 -1.900 1.00 52.33 H new ATOM 0 H2 VAL A 1 4.581 -1.280 -3.169 1.00 52.33 H new ATOM 0 H3 VAL A 1 5.660 -2.478 -2.637 1.00 52.33 H new ATOM 0 HA VAL A 1 4.655 -0.404 -0.854 1.00 2.13 H new ATOM 0 HB VAL A 1 7.223 -2.044 -0.882 1.00 34.12 H new ATOM 0 HG11 VAL A 1 7.585 -1.123 1.371 1.00 71.04 H new ATOM 0 HG12 VAL A 1 7.549 0.155 0.132 1.00 71.04 H new ATOM 0 HG13 VAL A 1 6.137 -0.106 1.184 1.00 71.04 H new ATOM 0 HG21 VAL A 1 6.259 -3.186 1.075 1.00 72.31 H new ATOM 0 HG22 VAL A 1 4.757 -2.253 0.874 1.00 72.31 H new ATOM 0 HG23 VAL A 1 5.259 -3.412 -0.380 1.00 72.31 H new ATOM 17 N ALA A 2 6.867 -0.125 -3.231 1.00 63.11 N ATOM 18 CA ALA A 2 7.670 0.818 -4.000 1.00 70.42 C ATOM 19 C ALA A 2 6.992 1.167 -5.321 1.00 33.44 C ATOM 20 O ALA A 2 7.604 1.081 -6.385 1.00 73.34 O ATOM 21 CB ALA A 2 9.058 0.247 -4.252 1.00 74.32 C ATOM 0 H ALA A 2 6.778 -1.048 -3.656 1.00 63.11 H new ATOM 0 HA ALA A 2 7.766 1.734 -3.418 1.00 70.42 H new ATOM 0 HB1 ALA A 2 9.647 0.962 -4.827 1.00 74.32 H new ATOM 0 HB2 ALA A 2 9.551 0.055 -3.299 1.00 74.32 H new ATOM 0 HB3 ALA A 2 8.972 -0.685 -4.811 1.00 74.32 H new ATOM 27 N ARG A 3 5.724 1.560 -5.244 1.00 25.32 N ATOM 28 CA ARG A 3 4.963 1.920 -6.434 1.00 32.34 C ATOM 29 C ARG A 3 5.620 3.085 -7.168 1.00 15.24 C ATOM 30 O ARG A 3 6.248 2.901 -8.209 1.00 51.22 O ATOM 31 CB ARG A 3 3.527 2.286 -6.054 1.00 52.23 C ATOM 32 CG ARG A 3 2.555 1.122 -6.154 1.00 14.05 C ATOM 33 CD ARG A 3 1.636 1.059 -4.943 1.00 61.42 C ATOM 34 NE ARG A 3 0.406 1.819 -5.149 1.00 23.20 N ATOM 35 CZ ARG A 3 -0.372 2.240 -4.158 1.00 62.11 C ATOM 36 NH1 ARG A 3 -0.049 1.976 -2.899 1.00 50.55 N ATOM 37 NH2 ARG A 3 -1.475 2.927 -4.425 1.00 73.45 N ATOM 0 H ARG A 3 5.203 1.637 -4.370 1.00 25.32 H new ATOM 0 HA ARG A 3 4.947 1.057 -7.100 1.00 32.34 H new ATOM 0 HB2 ARG A 3 3.517 2.670 -5.034 1.00 52.23 H new ATOM 0 HB3 ARG A 3 3.183 3.092 -6.702 1.00 52.23 H new ATOM 0 HG2 ARG A 3 1.958 1.222 -7.061 1.00 14.05 H new ATOM 0 HG3 ARG A 3 3.111 0.188 -6.239 1.00 14.05 H new ATOM 0 HD2 ARG A 3 1.388 0.019 -4.730 1.00 61.42 H new ATOM 0 HD3 ARG A 3 2.160 1.447 -4.070 1.00 61.42 H new ATOM 0 HE ARG A 3 0.129 2.038 -6.106 1.00 23.20 H new ATOM 0 HH11 ARG A 3 0.799 1.449 -2.690 1.00 50.55 H new ATOM 0 HH12 ARG A 3 -0.648 2.300 -2.140 1.00 50.55 H new ATOM 0 HH21 ARG A 3 -1.726 3.132 -5.392 1.00 73.45 H new ATOM 0 HH22 ARG A 3 -2.072 3.250 -3.663 1.00 73.45 H new ATOM 51 N GLY A 4 5.469 4.286 -6.616 1.00 74.24 N ATOM 52 CA GLY A 4 6.052 5.463 -7.232 1.00 53.42 C ATOM 53 C GLY A 4 7.303 5.933 -6.516 1.00 72.35 C ATOM 54 O GLY A 4 7.385 7.083 -6.086 1.00 12.00 O ATOM 0 H GLY A 4 4.954 4.464 -5.754 1.00 74.24 H new ATOM 0 HA2 GLY A 4 6.293 5.243 -8.272 1.00 53.42 H new ATOM 0 HA3 GLY A 4 5.317 6.268 -7.239 1.00 53.42 H new ATOM 58 N TRP A 5 8.278 5.041 -6.388 1.00 21.35 N ATOM 59 CA TRP A 5 9.531 5.370 -5.717 1.00 32.22 C ATOM 60 C TRP A 5 10.648 5.594 -6.730 1.00 10.32 C ATOM 61 O TRP A 5 11.570 6.375 -6.490 1.00 72.41 O ATOM 62 CB TRP A 5 9.922 4.254 -4.746 1.00 40.14 C ATOM 63 CG TRP A 5 9.936 4.691 -3.313 1.00 13.41 C ATOM 64 CD1 TRP A 5 10.933 4.485 -2.403 1.00 11.53 C ATOM 65 CD2 TRP A 5 8.904 5.407 -2.625 1.00 73.14 C ATOM 66 NE1 TRP A 5 10.583 5.030 -1.191 1.00 32.13 N ATOM 67 CE2 TRP A 5 9.343 5.602 -1.301 1.00 60.22 C ATOM 68 CE3 TRP A 5 7.652 5.904 -3.000 1.00 24.23 C ATOM 69 CZ2 TRP A 5 8.574 6.271 -0.353 1.00 32.31 C ATOM 70 CZ3 TRP A 5 6.890 6.567 -2.057 1.00 50.12 C ATOM 71 CH2 TRP A 5 7.353 6.746 -0.747 1.00 13.52 C ATOM 0 H TRP A 5 8.226 4.085 -6.739 1.00 21.35 H new ATOM 0 HA TRP A 5 9.383 6.293 -5.157 1.00 32.22 H new ATOM 0 HB2 TRP A 5 9.225 3.424 -4.858 1.00 40.14 H new ATOM 0 HB3 TRP A 5 10.910 3.879 -5.014 1.00 40.14 H new ATOM 0 HD1 TRP A 5 11.860 3.970 -2.606 1.00 11.53 H new ATOM 0 HE1 TRP A 5 11.154 5.012 -0.346 1.00 32.13 H new ATOM 0 HE3 TRP A 5 7.287 5.772 -4.008 1.00 24.23 H new ATOM 0 HZ2 TRP A 5 8.929 6.410 0.658 1.00 32.31 H new ATOM 0 HZ3 TRP A 5 5.921 6.954 -2.335 1.00 50.12 H new ATOM 0 HH2 TRP A 5 6.734 7.269 -0.034 1.00 13.52 H new ATOM 82 N LYS A 6 10.560 4.906 -7.863 1.00 4.10 N ATOM 83 CA LYS A 6 11.563 5.031 -8.914 1.00 41.21 C ATOM 84 C LYS A 6 11.641 6.467 -9.424 1.00 75.42 C ATOM 85 O LYS A 6 12.677 6.902 -9.926 1.00 2.04 O ATOM 86 CB LYS A 6 11.239 4.084 -10.072 1.00 2.13 C ATOM 87 CG LYS A 6 9.855 4.294 -10.660 1.00 52.23 C ATOM 88 CD LYS A 6 9.902 5.176 -11.897 1.00 4.34 C ATOM 89 CE LYS A 6 10.387 4.404 -13.114 1.00 73.21 C ATOM 90 NZ LYS A 6 9.286 3.632 -13.755 1.00 42.33 N ATOM 0 H LYS A 6 9.804 4.256 -8.077 1.00 4.10 H new ATOM 0 HA LYS A 6 12.531 4.761 -8.492 1.00 41.21 H new ATOM 0 HB2 LYS A 6 11.982 4.217 -10.858 1.00 2.13 H new ATOM 0 HB3 LYS A 6 11.324 3.055 -9.723 1.00 2.13 H new ATOM 0 HG2 LYS A 6 9.418 3.329 -10.917 1.00 52.23 H new ATOM 0 HG3 LYS A 6 9.206 4.749 -9.912 1.00 52.23 H new ATOM 0 HD2 LYS A 6 8.910 5.582 -12.094 1.00 4.34 H new ATOM 0 HD3 LYS A 6 10.563 6.024 -11.716 1.00 4.34 H new ATOM 0 HE2 LYS A 6 10.814 5.098 -13.838 1.00 73.21 H new ATOM 0 HE3 LYS A 6 11.184 3.722 -12.818 1.00 73.21 H new ATOM 0 HZ1 LYS A 6 9.656 3.119 -14.581 1.00 42.33 H new ATOM 0 HZ2 LYS A 6 8.895 2.952 -13.072 1.00 42.33 H new ATOM 0 HZ3 LYS A 6 8.536 4.285 -14.061 1.00 42.33 H new ATOM 104 N ARG A 7 10.538 7.197 -9.292 1.00 3.24 N ATOM 105 CA ARG A 7 10.482 8.584 -9.739 1.00 21.40 C ATOM 106 C ARG A 7 10.629 9.542 -8.560 1.00 72.43 C ATOM 107 O ARG A 7 11.116 10.662 -8.713 1.00 65.33 O ATOM 108 CB ARG A 7 9.165 8.854 -10.468 1.00 71.55 C ATOM 109 CG ARG A 7 9.223 8.562 -11.959 1.00 62.20 C ATOM 110 CD ARG A 7 7.929 7.936 -12.455 1.00 41.34 C ATOM 111 NE ARG A 7 6.965 8.944 -12.889 1.00 2.20 N ATOM 112 CZ ARG A 7 5.740 8.655 -13.314 1.00 23.22 C ATOM 113 NH1 ARG A 7 5.332 7.394 -13.361 1.00 50.32 N ATOM 114 NH2 ARG A 7 4.921 9.628 -13.692 1.00 33.53 N ATOM 0 H ARG A 7 9.672 6.851 -8.879 1.00 3.24 H new ATOM 0 HA ARG A 7 11.311 8.752 -10.426 1.00 21.40 H new ATOM 0 HB2 ARG A 7 8.379 8.247 -10.018 1.00 71.55 H new ATOM 0 HB3 ARG A 7 8.886 9.897 -10.321 1.00 71.55 H new ATOM 0 HG2 ARG A 7 9.414 9.486 -12.505 1.00 62.20 H new ATOM 0 HG3 ARG A 7 10.056 7.891 -12.167 1.00 62.20 H new ATOM 0 HD2 ARG A 7 8.147 7.262 -13.283 1.00 41.34 H new ATOM 0 HD3 ARG A 7 7.490 7.333 -11.660 1.00 41.34 H new ATOM 0 HE ARG A 7 7.248 9.924 -12.864 1.00 2.20 H new ATOM 0 HH11 ARG A 7 5.959 6.644 -13.070 1.00 50.32 H new ATOM 0 HH12 ARG A 7 4.391 7.174 -13.688 1.00 50.32 H new ATOM 0 HH21 ARG A 7 5.232 10.599 -13.656 1.00 33.53 H new ATOM 0 HH22 ARG A 7 3.981 9.405 -14.018 1.00 33.53 H new ATOM 128 N LYS A 8 10.203 9.094 -7.384 1.00 71.31 N ATOM 129 CA LYS A 8 10.287 9.909 -6.178 1.00 53.34 C ATOM 130 C LYS A 8 11.614 9.685 -5.461 1.00 30.21 C ATOM 131 O LYS A 8 12.509 10.529 -5.514 1.00 23.13 O ATOM 132 CB LYS A 8 9.125 9.585 -5.237 1.00 13.22 C ATOM 133 CG LYS A 8 7.778 10.071 -5.743 1.00 53.04 C ATOM 134 CD LYS A 8 7.760 11.580 -5.920 1.00 14.11 C ATOM 135 CE LYS A 8 6.387 12.160 -5.616 1.00 0.53 C ATOM 136 NZ LYS A 8 5.746 12.735 -6.831 1.00 32.31 N ATOM 0 H LYS A 8 9.796 8.170 -7.240 1.00 71.31 H new ATOM 0 HA LYS A 8 10.226 10.957 -6.473 1.00 53.34 H new ATOM 0 HB2 LYS A 8 9.080 8.506 -5.088 1.00 13.22 H new ATOM 0 HB3 LYS A 8 9.321 10.034 -4.263 1.00 13.22 H new ATOM 0 HG2 LYS A 8 7.550 9.590 -6.694 1.00 53.04 H new ATOM 0 HG3 LYS A 8 6.997 9.777 -5.042 1.00 53.04 H new ATOM 0 HD2 LYS A 8 8.502 12.034 -5.262 1.00 14.11 H new ATOM 0 HD3 LYS A 8 8.044 11.831 -6.942 1.00 14.11 H new ATOM 0 HE2 LYS A 8 5.747 11.381 -5.202 1.00 0.53 H new ATOM 0 HE3 LYS A 8 6.480 12.934 -4.854 1.00 0.53 H new ATOM 0 HZ1 LYS A 8 4.812 13.120 -6.582 1.00 32.31 H new ATOM 0 HZ2 LYS A 8 6.344 13.496 -7.212 1.00 32.31 H new ATOM 0 HZ3 LYS A 8 5.633 11.991 -7.549 1.00 32.31 H new ATOM 150 N CYS A 9 11.734 8.543 -4.793 1.00 3.01 N ATOM 151 CA CYS A 9 12.953 8.208 -4.065 1.00 62.33 C ATOM 152 C CYS A 9 13.571 6.921 -4.603 1.00 40.24 C ATOM 153 O CYS A 9 13.515 5.865 -3.973 1.00 15.21 O ATOM 154 CB CYS A 9 12.656 8.060 -2.572 1.00 64.43 C ATOM 155 SG CYS A 9 11.750 9.452 -1.858 1.00 63.22 S ATOM 0 H CYS A 9 11.003 7.834 -4.740 1.00 3.01 H new ATOM 0 HA CYS A 9 13.666 9.020 -4.207 1.00 62.33 H new ATOM 0 HB2 CYS A 9 12.081 7.147 -2.416 1.00 64.43 H new ATOM 0 HB3 CYS A 9 13.597 7.939 -2.036 1.00 64.43 H new ATOM 0 HG CYS A 9 11.545 9.233 -0.593 1.00 63.22 H new ATOM 161 N PRO A 10 14.174 7.009 -5.798 1.00 63.12 N ATOM 162 CA PRO A 10 14.813 5.861 -6.448 1.00 64.04 C ATOM 163 C PRO A 10 16.084 5.421 -5.730 1.00 21.14 C ATOM 164 O PRO A 10 16.569 4.307 -5.930 1.00 61.44 O ATOM 165 CB PRO A 10 15.145 6.385 -7.848 1.00 11.32 C ATOM 166 CG PRO A 10 15.261 7.861 -7.682 1.00 4.24 C ATOM 167 CD PRO A 10 14.279 8.236 -6.606 1.00 64.51 C ATOM 0 HA PRO A 10 14.168 4.982 -6.448 1.00 64.04 H new ATOM 0 HB2 PRO A 10 16.074 5.954 -8.222 1.00 11.32 H new ATOM 0 HB3 PRO A 10 14.364 6.127 -8.563 1.00 11.32 H new ATOM 0 HG2 PRO A 10 16.275 8.143 -7.400 1.00 4.24 H new ATOM 0 HG3 PRO A 10 15.034 8.378 -8.615 1.00 4.24 H new ATOM 0 HD2 PRO A 10 14.635 9.079 -6.013 1.00 64.51 H new ATOM 0 HD3 PRO A 10 13.315 8.525 -7.025 1.00 64.51 H new ATOM 175 N LEU A 11 16.619 6.302 -4.891 1.00 60.42 N ATOM 176 CA LEU A 11 17.834 6.004 -4.141 1.00 63.51 C ATOM 177 C LEU A 11 17.690 4.697 -3.367 1.00 13.31 C ATOM 178 O LEU A 11 18.577 3.844 -3.396 1.00 42.45 O ATOM 179 CB LEU A 11 18.156 7.147 -3.178 1.00 42.50 C ATOM 180 CG LEU A 11 19.638 7.377 -2.880 1.00 23.10 C ATOM 181 CD1 LEU A 11 20.301 6.081 -2.441 1.00 23.33 C ATOM 182 CD2 LEU A 11 20.345 7.953 -4.099 1.00 35.03 C ATOM 0 H LEU A 11 16.230 7.228 -4.713 1.00 60.42 H new ATOM 0 HA LEU A 11 18.653 5.895 -4.852 1.00 63.51 H new ATOM 0 HB2 LEU A 11 17.741 8.068 -3.588 1.00 42.50 H new ATOM 0 HB3 LEU A 11 17.642 6.957 -2.236 1.00 42.50 H new ATOM 0 HG LEU A 11 19.717 8.097 -2.065 1.00 23.10 H new ATOM 0 HD11 LEU A 11 21.355 6.264 -2.233 1.00 23.33 H new ATOM 0 HD12 LEU A 11 19.813 5.710 -1.540 1.00 23.33 H new ATOM 0 HD13 LEU A 11 20.211 5.339 -3.235 1.00 23.33 H new ATOM 0 HD21 LEU A 11 21.399 8.110 -3.868 1.00 35.03 H new ATOM 0 HD22 LEU A 11 20.256 7.258 -4.934 1.00 35.03 H new ATOM 0 HD23 LEU A 11 19.887 8.905 -4.369 1.00 35.03 H new ATOM 194 N PHE A 12 16.565 4.546 -2.676 1.00 55.31 N ATOM 195 CA PHE A 12 16.303 3.343 -1.895 1.00 13.22 C ATOM 196 C PHE A 12 15.281 2.452 -2.595 1.00 22.31 C ATOM 197 O PHE A 12 15.277 1.235 -2.415 1.00 73.45 O ATOM 198 CB PHE A 12 15.800 3.716 -0.499 1.00 35.43 C ATOM 199 CG PHE A 12 15.734 2.549 0.446 1.00 51.43 C ATOM 200 CD1 PHE A 12 14.558 2.248 1.114 1.00 24.41 C ATOM 201 CD2 PHE A 12 16.848 1.755 0.665 1.00 10.43 C ATOM 202 CE1 PHE A 12 14.494 1.175 1.983 1.00 24.15 C ATOM 203 CE2 PHE A 12 16.790 0.681 1.533 1.00 11.31 C ATOM 204 CZ PHE A 12 15.612 0.391 2.194 1.00 41.40 C ATOM 0 H PHE A 12 15.820 5.242 -2.641 1.00 55.31 H new ATOM 0 HA PHE A 12 17.237 2.790 -1.801 1.00 13.22 H new ATOM 0 HB2 PHE A 12 16.455 4.478 -0.077 1.00 35.43 H new ATOM 0 HB3 PHE A 12 14.808 4.160 -0.585 1.00 35.43 H new ATOM 0 HD1 PHE A 12 13.682 2.859 0.954 1.00 24.41 H new ATOM 0 HD2 PHE A 12 17.772 1.978 0.152 1.00 10.43 H new ATOM 0 HE1 PHE A 12 13.571 0.950 2.497 1.00 24.15 H new ATOM 0 HE2 PHE A 12 17.665 0.069 1.694 1.00 11.31 H new ATOM 0 HZ PHE A 12 15.565 -0.447 2.874 1.00 41.40 H new ATOM 214 N GLY A 13 14.415 3.068 -3.394 1.00 3.22 N ATOM 215 CA GLY A 13 13.400 2.316 -4.108 1.00 43.54 C ATOM 216 C GLY A 13 13.994 1.246 -5.003 1.00 13.30 C ATOM 217 O GLY A 13 13.318 0.282 -5.363 1.00 51.45 O ATOM 0 H GLY A 13 14.398 4.074 -3.559 1.00 3.22 H new ATOM 0 HA2 GLY A 13 12.724 1.851 -3.390 1.00 43.54 H new ATOM 0 HA3 GLY A 13 12.803 3.000 -4.711 1.00 43.54 H new ATOM 221 N LYS A 14 15.261 1.415 -5.364 1.00 41.43 N ATOM 222 CA LYS A 14 15.947 0.457 -6.223 1.00 32.01 C ATOM 223 C LYS A 14 15.943 -0.934 -5.597 1.00 24.01 C ATOM 224 O LYS A 14 15.975 -1.942 -6.301 1.00 62.31 O ATOM 225 CB LYS A 14 17.386 0.909 -6.479 1.00 3.12 C ATOM 226 CG LYS A 14 18.227 1.004 -5.218 1.00 3.14 C ATOM 227 CD LYS A 14 19.133 -0.205 -5.059 1.00 64.31 C ATOM 228 CE LYS A 14 20.576 0.129 -5.407 1.00 52.40 C ATOM 229 NZ LYS A 14 21.515 -0.939 -4.966 1.00 10.44 N ATOM 0 H LYS A 14 15.834 2.207 -5.075 1.00 41.43 H new ATOM 0 HA LYS A 14 15.414 0.411 -7.172 1.00 32.01 H new ATOM 0 HB2 LYS A 14 17.860 0.211 -7.170 1.00 3.12 H new ATOM 0 HB3 LYS A 14 17.370 1.882 -6.969 1.00 3.12 H new ATOM 0 HG2 LYS A 14 18.831 1.911 -5.250 1.00 3.14 H new ATOM 0 HG3 LYS A 14 17.574 1.087 -4.349 1.00 3.14 H new ATOM 0 HD2 LYS A 14 19.080 -0.568 -4.033 1.00 64.31 H new ATOM 0 HD3 LYS A 14 18.780 -1.012 -5.701 1.00 64.31 H new ATOM 0 HE2 LYS A 14 20.666 0.270 -6.484 1.00 52.40 H new ATOM 0 HE3 LYS A 14 20.853 1.073 -4.938 1.00 52.40 H new ATOM 0 HZ1 LYS A 14 22.488 -0.673 -5.222 1.00 10.44 H new ATOM 0 HZ2 LYS A 14 21.448 -1.056 -3.935 1.00 10.44 H new ATOM 0 HZ3 LYS A 14 21.267 -1.834 -5.433 1.00 10.44 H new ATOM 243 N GLY A 15 15.903 -0.980 -4.269 1.00 22.44 N ATOM 244 CA GLY A 15 15.895 -2.253 -3.571 1.00 12.22 C ATOM 245 C GLY A 15 14.526 -2.904 -3.569 1.00 61.23 C ATOM 246 O GLY A 15 14.174 -3.626 -4.501 1.00 34.42 O ATOM 0 H GLY A 15 15.876 -0.159 -3.664 1.00 22.44 H new ATOM 0 HA2 GLY A 15 16.613 -2.926 -4.040 1.00 12.22 H new ATOM 0 HA3 GLY A 15 16.224 -2.102 -2.543 1.00 12.22 H new ATOM 250 N GLY A 16 13.752 -2.650 -2.518 1.00 42.03 N ATOM 251 CA GLY A 16 12.424 -3.226 -2.418 1.00 60.14 C ATOM 252 C GLY A 16 11.501 -2.750 -3.523 1.00 21.42 C ATOM 253 O GLY A 16 11.582 -1.601 -3.957 1.00 23.43 O ATOM 0 H GLY A 16 14.021 -2.056 -1.734 1.00 42.03 H new ATOM 0 HA2 GLY A 16 12.499 -4.313 -2.454 1.00 60.14 H new ATOM 0 HA3 GLY A 16 11.991 -2.968 -1.451 1.00 60.14 H new TER 257 GLY A 16