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+ -117:sc= -0.512 (180deg=-0.58) 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= -0.115 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.530 1.104 -1.018 1.00 33.51 N ATOM 2 CA VAL A 1 2.956 -0.194 -1.353 1.00 73.14 C ATOM 3 C VAL A 1 3.934 -1.323 -1.050 1.00 2.05 C ATOM 4 O VAL A 1 5.147 -1.157 -1.173 1.00 42.23 O ATOM 5 CB VAL A 1 2.555 -0.263 -2.839 1.00 34.21 C ATOM 6 CG1 VAL A 1 1.485 0.772 -3.152 1.00 41.11 C ATOM 7 CG2 VAL A 1 3.773 -0.069 -3.729 1.00 31.21 C ATOM 0 H1 VAL A 1 2.967 1.548 -0.265 1.00 33.51 H new ATOM 0 H2 VAL A 1 4.509 0.977 -0.690 1.00 33.51 H new ATOM 0 H3 VAL A 1 3.524 1.714 -1.860 1.00 33.51 H new ATOM 0 HA VAL A 1 2.065 -0.314 -0.737 1.00 73.14 H new ATOM 0 HB VAL A 1 2.141 -1.251 -3.040 1.00 34.21 H new ATOM 0 HG11 VAL A 1 1.214 0.708 -4.206 1.00 41.11 H new ATOM 0 HG12 VAL A 1 0.604 0.581 -2.539 1.00 41.11 H new ATOM 0 HG13 VAL A 1 1.869 1.769 -2.936 1.00 41.11 H new ATOM 0 HG21 VAL A 1 3.471 -0.121 -4.775 1.00 31.21 H new ATOM 0 HG22 VAL A 1 4.219 0.905 -3.528 1.00 31.21 H new ATOM 0 HG23 VAL A 1 4.503 -0.852 -3.523 1.00 31.21 H new ATOM 17 N ALA A 2 3.398 -2.472 -0.651 1.00 62.14 N ATOM 18 CA ALA A 2 4.224 -3.630 -0.332 1.00 72.11 C ATOM 19 C ALA A 2 3.866 -4.820 -1.216 1.00 70.01 C ATOM 20 O ALA A 2 3.205 -5.759 -0.772 1.00 1.23 O ATOM 21 CB ALA A 2 4.073 -3.997 1.137 1.00 51.03 C ATOM 0 H ALA A 2 2.396 -2.626 -0.541 1.00 62.14 H new ATOM 0 HA ALA A 2 5.264 -3.368 -0.525 1.00 72.11 H new ATOM 0 HB1 ALA A 2 4.695 -4.863 1.361 1.00 51.03 H new ATOM 0 HB2 ALA A 2 4.385 -3.156 1.756 1.00 51.03 H new ATOM 0 HB3 ALA A 2 3.030 -4.235 1.347 1.00 51.03 H new ATOM 27 N ARG A 3 4.306 -4.774 -2.469 1.00 52.33 N ATOM 28 CA ARG A 3 4.030 -5.848 -3.416 1.00 52.50 C ATOM 29 C ARG A 3 5.226 -6.786 -3.537 1.00 64.52 C ATOM 30 O ARG A 3 5.132 -7.854 -4.141 1.00 20.32 O ATOM 31 CB ARG A 3 3.681 -5.269 -4.789 1.00 11.04 C ATOM 32 CG ARG A 3 3.276 -6.321 -5.808 1.00 20.10 C ATOM 33 CD ARG A 3 4.204 -6.316 -7.013 1.00 1.14 C ATOM 34 NE ARG A 3 3.477 -6.505 -8.265 1.00 33.52 N ATOM 35 CZ ARG A 3 4.056 -6.869 -9.403 1.00 42.15 C ATOM 36 NH1 ARG A 3 5.364 -7.081 -9.447 1.00 62.33 N ATOM 37 NH2 ARG A 3 3.327 -7.021 -10.501 1.00 72.14 N ATOM 0 H ARG A 3 4.855 -4.005 -2.852 1.00 52.33 H new ATOM 0 HA ARG A 3 3.179 -6.418 -3.043 1.00 52.50 H new ATOM 0 HB2 ARG A 3 2.867 -4.553 -4.676 1.00 11.04 H new ATOM 0 HB3 ARG A 3 4.540 -4.718 -5.171 1.00 11.04 H new ATOM 0 HG2 ARG A 3 3.290 -7.306 -5.341 1.00 20.10 H new ATOM 0 HG3 ARG A 3 2.252 -6.137 -6.135 1.00 20.10 H new ATOM 0 HD2 ARG A 3 4.747 -5.372 -7.048 1.00 1.14 H new ATOM 0 HD3 ARG A 3 4.946 -7.106 -6.902 1.00 1.14 H new ATOM 0 HE ARG A 3 2.469 -6.349 -8.265 1.00 33.52 H new ATOM 0 HH11 ARG A 3 5.928 -6.965 -8.605 1.00 62.33 H new ATOM 0 HH12 ARG A 3 5.806 -7.361 -10.323 1.00 62.33 H new ATOM 0 HH21 ARG A 3 2.321 -6.858 -10.472 1.00 72.14 H new ATOM 0 HH22 ARG A 3 3.773 -7.301 -11.375 1.00 72.14 H new ATOM 51 N GLY A 4 6.353 -6.380 -2.959 1.00 15.32 N ATOM 52 CA GLY A 4 7.551 -7.195 -3.014 1.00 25.40 C ATOM 53 C GLY A 4 7.326 -8.595 -2.476 1.00 40.51 C ATOM 54 O GLY A 4 8.169 -9.475 -2.646 1.00 23.12 O ATOM 0 H GLY A 4 6.457 -5.500 -2.453 1.00 15.32 H new ATOM 0 HA2 GLY A 4 7.897 -7.257 -4.046 1.00 25.40 H new ATOM 0 HA3 GLY A 4 8.342 -6.712 -2.441 1.00 25.40 H new ATOM 58 N TRP A 5 6.187 -8.799 -1.825 1.00 20.53 N ATOM 59 CA TRP A 5 5.854 -10.102 -1.258 1.00 44.24 C ATOM 60 C TRP A 5 6.333 -11.229 -2.167 1.00 2.22 C ATOM 61 O TRP A 5 7.353 -11.865 -1.899 1.00 73.03 O ATOM 62 CB TRP A 5 4.345 -10.214 -1.038 1.00 20.34 C ATOM 63 CG TRP A 5 3.856 -9.423 0.137 1.00 11.43 C ATOM 64 CD1 TRP A 5 4.030 -8.086 0.354 1.00 10.43 C ATOM 65 CD2 TRP A 5 3.114 -9.920 1.257 1.00 44.44 C ATOM 66 NE1 TRP A 5 3.441 -7.721 1.541 1.00 23.43 N ATOM 67 CE2 TRP A 5 2.872 -8.828 2.114 1.00 61.15 C ATOM 68 CE3 TRP A 5 2.630 -11.180 1.618 1.00 53.55 C ATOM 69 CZ2 TRP A 5 2.168 -8.961 3.307 1.00 21.33 C ATOM 70 CZ3 TRP A 5 1.931 -11.310 2.803 1.00 65.21 C ATOM 71 CH2 TRP A 5 1.705 -10.206 3.636 1.00 62.41 C ATOM 0 H TRP A 5 5.479 -8.080 -1.676 1.00 20.53 H new ATOM 0 HA TRP A 5 6.362 -10.194 -0.298 1.00 44.24 H new ATOM 0 HB2 TRP A 5 3.828 -9.875 -1.936 1.00 20.34 H new ATOM 0 HB3 TRP A 5 4.083 -11.262 -0.896 1.00 20.34 H new ATOM 0 HD1 TRP A 5 4.554 -7.414 -0.310 1.00 10.43 H new ATOM 0 HE1 TRP A 5 3.429 -6.779 1.932 1.00 23.43 H new ATOM 0 HE3 TRP A 5 2.799 -12.037 0.983 1.00 53.55 H new ATOM 0 HZ2 TRP A 5 1.993 -8.112 3.951 1.00 21.33 H new ATOM 0 HZ3 TRP A 5 1.552 -12.279 3.092 1.00 65.21 H new ATOM 0 HH2 TRP A 5 1.155 -10.340 4.556 1.00 62.41 H new ATOM 82 N LYS A 6 5.592 -11.472 -3.242 1.00 53.53 N ATOM 83 CA LYS A 6 5.941 -12.521 -4.192 1.00 60.21 C ATOM 84 C LYS A 6 7.244 -12.191 -4.913 1.00 51.13 C ATOM 85 O LYS A 6 7.996 -13.087 -5.298 1.00 55.32 O ATOM 86 CB LYS A 6 4.815 -12.711 -5.211 1.00 43.54 C ATOM 87 CG LYS A 6 3.484 -13.085 -4.584 1.00 74.23 C ATOM 88 CD LYS A 6 2.318 -12.473 -5.343 1.00 1.33 C ATOM 89 CE LYS A 6 1.029 -12.548 -4.539 1.00 10.10 C ATOM 90 NZ LYS A 6 -0.052 -11.723 -5.146 1.00 1.32 N ATOM 0 H LYS A 6 4.744 -10.956 -3.477 1.00 53.53 H new ATOM 0 HA LYS A 6 6.079 -13.448 -3.636 1.00 60.21 H new ATOM 0 HB2 LYS A 6 4.693 -11.790 -5.781 1.00 43.54 H new ATOM 0 HB3 LYS A 6 5.104 -13.487 -5.919 1.00 43.54 H new ATOM 0 HG2 LYS A 6 3.380 -14.170 -4.569 1.00 74.23 H new ATOM 0 HG3 LYS A 6 3.462 -12.748 -3.548 1.00 74.23 H new ATOM 0 HD2 LYS A 6 2.541 -11.432 -5.578 1.00 1.33 H new ATOM 0 HD3 LYS A 6 2.187 -12.993 -6.292 1.00 1.33 H new ATOM 0 HE2 LYS A 6 0.701 -13.586 -4.474 1.00 10.10 H new ATOM 0 HE3 LYS A 6 1.216 -12.209 -3.520 1.00 10.10 H new ATOM 0 HZ1 LYS A 6 -0.914 -11.801 -4.569 1.00 1.32 H new ATOM 0 HZ2 LYS A 6 0.250 -10.729 -5.185 1.00 1.32 H new ATOM 0 HZ3 LYS A 6 -0.249 -12.063 -6.109 1.00 1.32 H new ATOM 104 N ARG A 7 7.505 -10.900 -5.092 1.00 24.14 N ATOM 105 CA ARG A 7 8.718 -10.452 -5.766 1.00 73.32 C ATOM 106 C ARG A 7 9.960 -11.023 -5.088 1.00 73.11 C ATOM 107 O ARG A 7 10.554 -11.989 -5.568 1.00 1.24 O ATOM 108 CB ARG A 7 8.786 -8.924 -5.777 1.00 22.03 C ATOM 109 CG ARG A 7 7.552 -8.263 -6.368 1.00 71.13 C ATOM 110 CD ARG A 7 7.764 -6.772 -6.576 1.00 10.31 C ATOM 111 NE ARG A 7 7.977 -6.440 -7.982 1.00 42.30 N ATOM 112 CZ ARG A 7 8.037 -5.195 -8.442 1.00 73.04 C ATOM 113 NH1 ARG A 7 7.900 -4.170 -7.612 1.00 62.42 N ATOM 114 NH2 ARG A 7 8.234 -4.973 -9.736 1.00 33.52 N ATOM 0 H ARG A 7 6.893 -10.146 -4.780 1.00 24.14 H new ATOM 0 HA ARG A 7 8.688 -10.815 -6.793 1.00 73.32 H new ATOM 0 HB2 ARG A 7 8.925 -8.568 -4.756 1.00 22.03 H new ATOM 0 HB3 ARG A 7 9.662 -8.612 -6.345 1.00 22.03 H new ATOM 0 HG2 ARG A 7 7.307 -8.733 -7.320 1.00 71.13 H new ATOM 0 HG3 ARG A 7 6.701 -8.422 -5.706 1.00 71.13 H new ATOM 0 HD2 ARG A 7 6.897 -6.227 -6.202 1.00 10.31 H new ATOM 0 HD3 ARG A 7 8.623 -6.443 -5.992 1.00 10.31 H new ATOM 0 HE ARG A 7 8.086 -7.206 -8.647 1.00 42.30 H new ATOM 0 HH11 ARG A 7 7.748 -4.336 -6.617 1.00 62.42 H new ATOM 0 HH12 ARG A 7 7.947 -3.215 -7.968 1.00 62.42 H new ATOM 0 HH21 ARG A 7 8.339 -5.759 -10.378 1.00 33.52 H new ATOM 0 HH22 ARG A 7 8.280 -4.017 -10.088 1.00 33.52 H new ATOM 128 N LYS A 8 10.347 -10.419 -3.970 1.00 21.23 N ATOM 129 CA LYS A 8 11.518 -10.866 -3.224 1.00 74.40 C ATOM 130 C LYS A 8 11.113 -11.790 -2.080 1.00 22.24 C ATOM 131 O LYS A 8 11.239 -13.011 -2.181 1.00 71.20 O ATOM 132 CB LYS A 8 12.288 -9.664 -2.675 1.00 1.32 C ATOM 133 CG LYS A 8 12.811 -8.732 -3.754 1.00 50.23 C ATOM 134 CD LYS A 8 13.369 -7.449 -3.161 1.00 51.11 C ATOM 135 CE LYS A 8 14.313 -6.752 -4.129 1.00 12.21 C ATOM 136 NZ LYS A 8 15.718 -6.758 -3.635 1.00 73.10 N ATOM 0 H LYS A 8 9.867 -9.618 -3.560 1.00 21.23 H new ATOM 0 HA LYS A 8 12.162 -11.421 -3.906 1.00 74.40 H new ATOM 0 HB2 LYS A 8 11.638 -9.102 -2.005 1.00 1.32 H new ATOM 0 HB3 LYS A 8 13.127 -10.022 -2.078 1.00 1.32 H new ATOM 0 HG2 LYS A 8 13.589 -9.237 -4.327 1.00 50.23 H new ATOM 0 HG3 LYS A 8 12.007 -8.493 -4.450 1.00 50.23 H new ATOM 0 HD2 LYS A 8 12.549 -6.779 -2.905 1.00 51.11 H new ATOM 0 HD3 LYS A 8 13.897 -7.675 -2.235 1.00 51.11 H new ATOM 0 HE2 LYS A 8 14.267 -7.246 -5.100 1.00 12.21 H new ATOM 0 HE3 LYS A 8 13.985 -5.723 -4.279 1.00 12.21 H new ATOM 0 HZ1 LYS A 8 16.330 -6.274 -4.323 1.00 73.10 H new ATOM 0 HZ2 LYS A 8 15.767 -6.265 -2.721 1.00 73.10 H new ATOM 0 HZ3 LYS A 8 16.040 -7.740 -3.516 1.00 73.10 H new ATOM 150 N CYS A 9 10.627 -11.201 -0.993 1.00 52.43 N ATOM 151 CA CYS A 9 10.203 -11.971 0.170 1.00 21.43 C ATOM 152 C CYS A 9 8.739 -11.700 0.499 1.00 54.15 C ATOM 153 O CYS A 9 8.300 -10.553 0.593 1.00 63.21 O ATOM 154 CB CYS A 9 11.080 -11.635 1.378 1.00 73.25 C ATOM 155 SG CYS A 9 12.244 -12.942 1.831 1.00 32.25 S ATOM 0 H CYS A 9 10.517 -10.192 -0.893 1.00 52.43 H new ATOM 0 HA CYS A 9 10.313 -13.029 -0.067 1.00 21.43 H new ATOM 0 HB2 CYS A 9 11.639 -10.723 1.166 1.00 73.25 H new ATOM 0 HB3 CYS A 9 10.437 -11.423 2.233 1.00 73.25 H new ATOM 0 HG CYS A 9 12.942 -12.564 2.861 1.00 32.25 H new ATOM 161 N PRO A 10 7.962 -12.779 0.675 1.00 13.13 N ATOM 162 CA PRO A 10 6.534 -12.683 0.994 1.00 1.34 C ATOM 163 C PRO A 10 6.289 -12.154 2.404 1.00 65.33 C ATOM 164 O PRO A 10 5.147 -11.926 2.802 1.00 14.25 O ATOM 165 CB PRO A 10 6.045 -14.128 0.873 1.00 24.20 C ATOM 166 CG PRO A 10 7.256 -14.960 1.124 1.00 52.31 C ATOM 167 CD PRO A 10 8.417 -14.176 0.578 1.00 41.21 C ATOM 0 HA PRO A 10 6.015 -11.987 0.335 1.00 1.34 H new ATOM 0 HB2 PRO A 10 5.260 -14.342 1.598 1.00 24.20 H new ATOM 0 HB3 PRO A 10 5.628 -14.323 -0.115 1.00 24.20 H new ATOM 0 HG2 PRO A 10 7.382 -15.154 2.189 1.00 52.31 H new ATOM 0 HG3 PRO A 10 7.173 -15.929 0.631 1.00 52.31 H new ATOM 0 HD2 PRO A 10 9.324 -14.344 1.159 1.00 41.21 H new ATOM 0 HD3 PRO A 10 8.641 -14.455 -0.452 1.00 41.21 H new ATOM 175 N LEU A 11 7.369 -11.962 3.154 1.00 53.42 N ATOM 176 CA LEU A 11 7.271 -11.459 4.520 1.00 43.01 C ATOM 177 C LEU A 11 7.808 -10.034 4.615 1.00 34.24 C ATOM 178 O LEU A 11 7.982 -9.497 5.710 1.00 74.34 O ATOM 179 CB LEU A 11 8.041 -12.371 5.476 1.00 25.21 C ATOM 180 CG LEU A 11 9.367 -12.926 4.953 1.00 74.42 C ATOM 181 CD1 LEU A 11 10.399 -11.817 4.830 1.00 40.41 C ATOM 182 CD2 LEU A 11 9.877 -14.034 5.863 1.00 63.13 C ATOM 0 H LEU A 11 8.322 -12.147 2.840 1.00 53.42 H new ATOM 0 HA LEU A 11 6.219 -11.451 4.804 1.00 43.01 H new ATOM 0 HB2 LEU A 11 8.239 -11.818 6.394 1.00 25.21 H new ATOM 0 HB3 LEU A 11 7.399 -13.210 5.742 1.00 25.21 H new ATOM 0 HG LEU A 11 9.197 -13.346 3.962 1.00 74.42 H new ATOM 0 HD11 LEU A 11 11.335 -12.231 4.457 1.00 40.41 H new ATOM 0 HD12 LEU A 11 10.036 -11.058 4.137 1.00 40.41 H new ATOM 0 HD13 LEU A 11 10.566 -11.366 5.808 1.00 40.41 H new ATOM 0 HD21 LEU A 11 10.821 -14.417 5.476 1.00 63.13 H new ATOM 0 HD22 LEU A 11 10.030 -13.638 6.867 1.00 63.13 H new ATOM 0 HD23 LEU A 11 9.145 -14.841 5.899 1.00 63.13 H new ATOM 194 N PHE A 12 8.066 -9.426 3.462 1.00 30.24 N ATOM 195 CA PHE A 12 8.581 -8.063 3.416 1.00 43.23 C ATOM 196 C PHE A 12 7.440 -7.052 3.350 1.00 61.13 C ATOM 197 O PHE A 12 7.520 -6.055 2.633 1.00 30.04 O ATOM 198 CB PHE A 12 9.505 -7.885 2.209 1.00 23.31 C ATOM 199 CG PHE A 12 10.766 -7.132 2.525 1.00 31.42 C ATOM 200 CD1 PHE A 12 10.713 -5.905 3.166 1.00 42.35 C ATOM 201 CD2 PHE A 12 12.004 -7.652 2.182 1.00 34.34 C ATOM 202 CE1 PHE A 12 11.872 -5.210 3.457 1.00 53.43 C ATOM 203 CE2 PHE A 12 13.166 -6.962 2.471 1.00 14.14 C ATOM 204 CZ PHE A 12 13.099 -5.739 3.110 1.00 24.34 C ATOM 0 H PHE A 12 7.927 -9.856 2.547 1.00 30.24 H new ATOM 0 HA PHE A 12 9.149 -7.885 4.329 1.00 43.23 H new ATOM 0 HB2 PHE A 12 9.767 -8.867 1.814 1.00 23.31 H new ATOM 0 HB3 PHE A 12 8.965 -7.359 1.422 1.00 23.31 H new ATOM 0 HD1 PHE A 12 9.756 -5.487 3.441 1.00 42.35 H new ATOM 0 HD2 PHE A 12 12.061 -8.608 1.683 1.00 34.34 H new ATOM 0 HE1 PHE A 12 11.818 -4.254 3.956 1.00 53.43 H new ATOM 0 HE2 PHE A 12 14.125 -7.378 2.198 1.00 14.14 H new ATOM 0 HZ PHE A 12 14.005 -5.198 3.338 1.00 24.34 H new ATOM 214 N GLY A 13 6.377 -7.318 4.103 1.00 61.32 N ATOM 215 CA GLY A 13 5.234 -6.424 4.115 1.00 21.23 C ATOM 216 C GLY A 13 5.594 -5.030 4.589 1.00 12.00 C ATOM 217 O GLY A 13 4.885 -4.066 4.300 1.00 1.53 O ATOM 0 H GLY A 13 6.287 -8.137 4.705 1.00 61.32 H new ATOM 0 HA2 GLY A 13 4.812 -6.366 3.112 1.00 21.23 H new ATOM 0 HA3 GLY A 13 4.461 -6.836 4.763 1.00 21.23 H new ATOM 221 N LYS A 14 6.698 -4.922 5.320 1.00 12.15 N ATOM 222 CA LYS A 14 7.151 -3.636 5.837 1.00 44.25 C ATOM 223 C LYS A 14 7.608 -2.725 4.702 1.00 44.23 C ATOM 224 O LYS A 14 7.472 -1.505 4.779 1.00 3.52 O ATOM 225 CB LYS A 14 8.294 -3.838 6.834 1.00 0.33 C ATOM 226 CG LYS A 14 9.603 -4.252 6.184 1.00 32.15 C ATOM 227 CD LYS A 14 10.473 -3.048 5.866 1.00 1.11 C ATOM 228 CE LYS A 14 11.884 -3.221 6.408 1.00 13.21 C ATOM 229 NZ LYS A 14 12.866 -2.372 5.679 1.00 0.50 N ATOM 0 H LYS A 14 7.296 -5.710 5.568 1.00 12.15 H new ATOM 0 HA LYS A 14 6.312 -3.161 6.346 1.00 44.25 H new ATOM 0 HB2 LYS A 14 8.450 -2.912 7.387 1.00 0.33 H new ATOM 0 HB3 LYS A 14 8.002 -4.598 7.559 1.00 0.33 H new ATOM 0 HG2 LYS A 14 10.143 -4.927 6.848 1.00 32.15 H new ATOM 0 HG3 LYS A 14 9.396 -4.805 5.268 1.00 32.15 H new ATOM 0 HD2 LYS A 14 10.512 -2.901 4.787 1.00 1.11 H new ATOM 0 HD3 LYS A 14 10.025 -2.151 6.294 1.00 1.11 H new ATOM 0 HE2 LYS A 14 11.900 -2.966 7.468 1.00 13.21 H new ATOM 0 HE3 LYS A 14 12.178 -4.267 6.327 1.00 13.21 H new ATOM 0 HZ1 LYS A 14 13.815 -2.519 6.078 1.00 0.50 H new ATOM 0 HZ2 LYS A 14 12.870 -2.632 4.672 1.00 0.50 H new ATOM 0 HZ3 LYS A 14 12.600 -1.371 5.777 1.00 0.50 H new ATOM 243 N GLY A 15 8.150 -3.327 3.647 1.00 41.40 N ATOM 244 CA GLY A 15 8.617 -2.554 2.511 1.00 43.01 C ATOM 245 C GLY A 15 7.851 -2.868 1.242 1.00 54.25 C ATOM 246 O GLY A 15 6.816 -2.262 0.967 1.00 14.12 O ATOM 0 H GLY A 15 8.274 -4.336 3.559 1.00 41.40 H new ATOM 0 HA2 GLY A 15 8.523 -1.491 2.735 1.00 43.01 H new ATOM 0 HA3 GLY A 15 9.677 -2.753 2.351 1.00 43.01 H new ATOM 250 N GLY A 16 8.361 -3.818 0.463 1.00 13.41 N ATOM 251 CA GLY A 16 7.705 -4.193 -0.776 1.00 10.20 C ATOM 252 C GLY A 16 7.437 -3.001 -1.674 1.00 32.41 C ATOM 253 O GLY A 16 6.917 -3.153 -2.779 1.00 73.31 O ATOM 0 H GLY A 16 9.216 -4.334 0.668 1.00 13.41 H new ATOM 0 HA2 GLY A 16 8.326 -4.913 -1.309 1.00 10.20 H new ATOM 0 HA3 GLY A 16 6.763 -4.692 -0.548 1.00 10.20 H new TER 257 GLY A 16