USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=1 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 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 16 N VAL A 2 3.172 -1.954 -1.681 1.00 72.32 N ATOM 17 CA VAL A 2 4.014 -2.928 -2.365 1.00 63.44 C ATOM 18 C VAL A 2 5.449 -2.869 -1.852 1.00 62.12 C ATOM 19 O VAL A 2 6.204 -3.833 -1.977 1.00 25.21 O ATOM 20 CB VAL A 2 4.016 -2.699 -3.887 1.00 11.22 C ATOM 21 CG1 VAL A 2 5.118 -3.512 -4.549 1.00 33.23 C ATOM 22 CG2 VAL A 2 2.657 -3.045 -4.479 1.00 63.54 C ATOM 0 HA VAL A 2 3.595 -3.912 -2.154 1.00 63.44 H new ATOM 0 HB VAL A 2 4.212 -1.644 -4.078 1.00 11.22 H new ATOM 0 HG11 VAL A 2 5.103 -3.337 -5.625 1.00 33.23 H new ATOM 0 HG12 VAL A 2 6.085 -3.211 -4.146 1.00 33.23 H new ATOM 0 HG13 VAL A 2 4.957 -4.572 -4.352 1.00 33.23 H new ATOM 0 HG21 VAL A 2 2.676 -2.877 -5.556 1.00 63.54 H new ATOM 0 HG22 VAL A 2 2.429 -4.092 -4.279 1.00 63.54 H new ATOM 0 HG23 VAL A 2 1.892 -2.414 -4.027 1.00 63.54 H new ATOM 32 N ALA A 3 5.818 -1.731 -1.272 1.00 13.33 N ATOM 33 CA ALA A 3 7.161 -1.546 -0.738 1.00 50.41 C ATOM 34 C ALA A 3 7.544 -2.693 0.193 1.00 24.43 C ATOM 35 O ALA A 3 8.593 -3.314 0.028 1.00 44.14 O ATOM 36 CB ALA A 3 7.261 -0.216 -0.008 1.00 30.33 C ATOM 0 H ALA A 3 5.205 -0.924 -1.160 1.00 13.33 H new ATOM 0 HA ALA A 3 7.860 -1.542 -1.574 1.00 50.41 H new ATOM 0 HB1 ALA A 3 8.270 -0.092 0.385 1.00 30.33 H new ATOM 0 HB2 ALA A 3 7.039 0.596 -0.700 1.00 30.33 H new ATOM 0 HB3 ALA A 3 6.546 -0.198 0.815 1.00 30.33 H new ATOM 42 N ARG A 4 6.686 -2.965 1.171 1.00 42.21 N ATOM 43 CA ARG A 4 6.937 -4.035 2.129 1.00 74.34 C ATOM 44 C ARG A 4 7.173 -5.362 1.413 1.00 45.44 C ATOM 45 O ARG A 4 7.790 -6.274 1.963 1.00 64.22 O ATOM 46 CB ARG A 4 5.758 -4.169 3.096 1.00 62.01 C ATOM 47 CG ARG A 4 5.516 -2.925 3.936 1.00 13.00 C ATOM 48 CD ARG A 4 4.034 -2.602 4.037 1.00 13.25 C ATOM 49 NE ARG A 4 3.637 -2.272 5.403 1.00 54.01 N ATOM 50 CZ ARG A 4 2.385 -2.342 5.842 1.00 75.02 C ATOM 51 NH1 ARG A 4 1.413 -2.728 5.026 1.00 63.15 N1+ ATOM 52 NH2 ARG A 4 2.103 -2.026 7.099 1.00 53.11 N1+ ATOM 0 H ARG A 4 5.812 -2.460 1.321 1.00 42.21 H new ATOM 0 HA ARG A 4 7.835 -3.781 2.693 1.00 74.34 H new ATOM 0 HB2 ARG A 4 4.856 -4.394 2.527 1.00 62.01 H new ATOM 0 HB3 ARG A 4 5.937 -5.016 3.759 1.00 62.01 H new ATOM 0 HG2 ARG A 4 5.926 -3.073 4.935 1.00 13.00 H new ATOM 0 HG3 ARG A 4 6.045 -2.079 3.497 1.00 13.00 H new ATOM 0 HD2 ARG A 4 3.800 -1.765 3.379 1.00 13.25 H new ATOM 0 HD3 ARG A 4 3.453 -3.455 3.687 1.00 13.25 H new ATOM 0 HE ARG A 4 4.361 -1.971 6.056 1.00 54.01 H new ATOM 0 HH11 ARG A 4 1.626 -2.972 4.059 1.00 63.15 H new ATOM 0 HH12 ARG A 4 0.453 -2.781 5.366 1.00 63.15 H new ATOM 0 HH21 ARG A 4 2.848 -1.729 7.730 1.00 53.11 H new ATOM 0 HH22 ARG A 4 1.141 -2.080 7.435 1.00 53.11 H new ATOM 66 N GLY A 5 6.679 -5.462 0.183 1.00 71.33 N ATOM 67 CA GLY A 5 6.847 -6.680 -0.587 1.00 60.31 C ATOM 68 C GLY A 5 7.850 -6.521 -1.713 1.00 72.42 C ATOM 69 O GLY A 5 8.085 -7.455 -2.480 1.00 63.31 O ATOM 0 H GLY A 5 6.165 -4.721 -0.294 1.00 71.33 H new ATOM 0 HA2 GLY A 5 7.173 -7.482 0.075 1.00 60.31 H new ATOM 0 HA3 GLY A 5 5.885 -6.980 -1.002 1.00 60.31 H new ATOM 73 N TRP A 6 8.439 -5.335 -1.814 1.00 62.33 N ATOM 74 CA TRP A 6 9.421 -5.056 -2.856 1.00 61.44 C ATOM 75 C TRP A 6 10.762 -4.660 -2.248 1.00 73.02 C ATOM 76 O TRP A 6 11.695 -5.462 -2.201 1.00 3.14 O ATOM 77 CB TRP A 6 8.916 -3.944 -3.777 1.00 2.22 C ATOM 78 CG TRP A 6 9.967 -3.423 -4.709 1.00 21.51 C ATOM 79 CD1 TRP A 6 10.088 -2.144 -5.174 1.00 74.45 C ATOM 80 CD2 TRP A 6 11.044 -4.166 -5.291 1.00 35.32 C ATOM 81 NE1 TRP A 6 11.174 -2.048 -6.009 1.00 43.21 N ATOM 82 CE2 TRP A 6 11.777 -3.275 -6.097 1.00 65.13 C ATOM 83 CE3 TRP A 6 11.459 -5.497 -5.207 1.00 41.33 C ATOM 84 CZ2 TRP A 6 12.902 -3.674 -6.814 1.00 40.32 C ATOM 85 CZ3 TRP A 6 12.574 -5.893 -5.920 1.00 4.13 C ATOM 86 CH2 TRP A 6 13.286 -4.984 -6.714 1.00 41.23 C ATOM 0 H TRP A 6 8.254 -4.551 -1.188 1.00 62.33 H new ATOM 0 HA TRP A 6 9.563 -5.965 -3.440 1.00 61.44 H new ATOM 0 HB2 TRP A 6 8.076 -4.319 -4.361 1.00 2.22 H new ATOM 0 HB3 TRP A 6 8.539 -3.121 -3.169 1.00 2.22 H new ATOM 0 HD1 TRP A 6 9.427 -1.328 -4.922 1.00 74.45 H new ATOM 0 HE1 TRP A 6 11.482 -1.201 -6.486 1.00 43.21 H new ATOM 0 HE3 TRP A 6 10.918 -6.204 -4.596 1.00 41.33 H new ATOM 0 HZ2 TRP A 6 13.452 -2.975 -7.427 1.00 40.32 H new ATOM 0 HZ3 TRP A 6 12.902 -6.920 -5.865 1.00 4.13 H new ATOM 0 HH2 TRP A 6 14.155 -5.324 -7.258 1.00 41.23 H new ATOM 97 N LYS A 7 10.852 -3.419 -1.784 1.00 64.12 N ATOM 98 CA LYS A 7 12.080 -2.915 -1.177 1.00 12.34 C ATOM 99 C LYS A 7 11.912 -2.748 0.330 1.00 21.24 C ATOM 100 O LYS A 7 12.176 -3.670 1.100 1.00 15.42 O ATOM 101 CB LYS A 7 12.475 -1.579 -1.809 1.00 14.42 C ATOM 102 CG LYS A 7 13.066 -1.716 -3.202 1.00 45.14 C ATOM 103 CD LYS A 7 14.238 -2.684 -3.217 1.00 63.35 C ATOM 104 CE LYS A 7 15.162 -2.423 -4.395 1.00 4.35 C ATOM 105 NZ LYS A 7 16.196 -3.486 -4.538 1.00 74.21 N1+ ATOM 0 H LYS A 7 10.089 -2.742 -1.816 1.00 64.12 H new ATOM 0 HA LYS A 7 12.871 -3.643 -1.358 1.00 12.34 H new ATOM 0 HB2 LYS A 7 11.596 -0.936 -1.858 1.00 14.42 H new ATOM 0 HB3 LYS A 7 13.199 -1.081 -1.164 1.00 14.42 H new ATOM 0 HG2 LYS A 7 12.297 -2.063 -3.892 1.00 45.14 H new ATOM 0 HG3 LYS A 7 13.395 -0.739 -3.557 1.00 45.14 H new ATOM 0 HD2 LYS A 7 14.798 -2.593 -2.287 1.00 63.35 H new ATOM 0 HD3 LYS A 7 13.865 -3.707 -3.265 1.00 63.35 H new ATOM 0 HE2 LYS A 7 14.574 -2.363 -5.311 1.00 4.35 H new ATOM 0 HE3 LYS A 7 15.650 -1.457 -4.266 1.00 4.35 H new ATOM 0 HZ1 LYS A 7 16.805 -3.270 -5.353 1.00 74.21 H new ATOM 0 HZ2 LYS A 7 16.774 -3.526 -3.674 1.00 74.21 H new ATOM 0 HZ3 LYS A 7 15.731 -4.404 -4.687 1.00 74.21 H new ATOM 119 N ARG A 8 11.472 -1.563 0.743 1.00 34.12 N ATOM 120 CA ARG A 8 11.269 -1.275 2.158 1.00 34.31 C ATOM 121 C ARG A 8 9.816 -0.901 2.434 1.00 14.03 C ATOM 122 O ARG A 8 8.915 -1.732 2.313 1.00 23.23 O ATOM 123 CB ARG A 8 12.193 -0.141 2.607 1.00 1.14 C ATOM 124 CG ARG A 8 13.667 -0.505 2.567 1.00 4.21 C ATOM 125 CD ARG A 8 13.988 -1.637 3.530 1.00 42.20 C ATOM 126 NE ARG A 8 15.417 -1.717 3.824 1.00 13.32 N ATOM 127 CZ ARG A 8 15.938 -2.549 4.720 1.00 12.13 C ATOM 128 NH1 ARG A 8 15.151 -3.367 5.404 1.00 71.55 N1+ ATOM 129 NH2 ARG A 8 17.247 -2.564 4.931 1.00 24.51 N1+ ATOM 0 H ARG A 8 11.250 -0.788 0.118 1.00 34.12 H new ATOM 0 HA ARG A 8 11.508 -2.175 2.724 1.00 34.31 H new ATOM 0 HB2 ARG A 8 12.024 0.727 1.970 1.00 1.14 H new ATOM 0 HB3 ARG A 8 11.927 0.152 3.623 1.00 1.14 H new ATOM 0 HG2 ARG A 8 13.943 -0.798 1.554 1.00 4.21 H new ATOM 0 HG3 ARG A 8 14.266 0.370 2.820 1.00 4.21 H new ATOM 0 HD2 ARG A 8 13.435 -1.492 4.458 1.00 42.20 H new ATOM 0 HD3 ARG A 8 13.652 -2.582 3.103 1.00 42.20 H new ATOM 0 HE ARG A 8 16.049 -1.101 3.314 1.00 13.32 H new ATOM 0 HH11 ARG A 8 14.144 -3.359 5.243 1.00 71.55 H new ATOM 0 HH12 ARG A 8 15.553 -4.005 6.091 1.00 71.55 H new ATOM 0 HH21 ARG A 8 17.856 -1.936 4.405 1.00 24.51 H new ATOM 0 HH22 ARG A 8 17.645 -3.203 5.619 1.00 24.51 H new ATOM 143 N LYS A 9 9.594 0.355 2.805 1.00 34.32 N ATOM 144 CA LYS A 9 8.250 0.841 3.098 1.00 3.33 C ATOM 145 C LYS A 9 7.931 2.086 2.276 1.00 62.23 C ATOM 146 O LYS A 9 6.897 2.154 1.611 1.00 42.33 O ATOM 147 CB LYS A 9 8.113 1.153 4.590 1.00 10.00 C ATOM 148 CG LYS A 9 9.251 1.990 5.144 1.00 65.31 C ATOM 149 CD LYS A 9 9.300 1.931 6.662 1.00 20.53 C ATOM 150 CE LYS A 9 8.166 2.729 7.287 1.00 74.15 C ATOM 151 NZ LYS A 9 7.270 1.868 8.109 1.00 21.32 N1+ ATOM 0 H LYS A 9 10.328 1.056 2.910 1.00 34.32 H new ATOM 0 HA LYS A 9 7.540 0.058 2.830 1.00 3.33 H new ATOM 0 HB2 LYS A 9 7.172 1.678 4.758 1.00 10.00 H new ATOM 0 HB3 LYS A 9 8.059 0.216 5.145 1.00 10.00 H new ATOM 0 HG2 LYS A 9 10.197 1.636 4.735 1.00 65.31 H new ATOM 0 HG3 LYS A 9 9.132 3.025 4.823 1.00 65.31 H new ATOM 0 HD2 LYS A 9 9.239 0.893 6.989 1.00 20.53 H new ATOM 0 HD3 LYS A 9 10.256 2.320 7.012 1.00 20.53 H new ATOM 0 HE2 LYS A 9 8.580 3.522 7.910 1.00 74.15 H new ATOM 0 HE3 LYS A 9 7.585 3.212 6.501 1.00 74.15 H new ATOM 0 HZ1 LYS A 9 6.510 2.448 8.518 1.00 21.32 H new ATOM 0 HZ2 LYS A 9 6.855 1.127 7.509 1.00 21.32 H new ATOM 0 HZ3 LYS A 9 7.819 1.427 8.875 1.00 21.32 H new ATOM 165 N CYS A 10 8.826 3.067 2.326 1.00 32.10 N ATOM 166 CA CYS A 10 8.639 4.310 1.585 1.00 34.12 C ATOM 167 C CYS A 10 9.059 4.143 0.128 1.00 54.03 C ATOM 168 O CYS A 10 8.255 4.281 -0.794 1.00 43.23 O ATOM 169 CB CYS A 10 9.441 5.439 2.233 1.00 60.41 C ATOM 170 SG CYS A 10 8.432 6.633 3.143 1.00 62.11 S ATOM 0 H CYS A 10 9.687 3.026 2.871 1.00 32.10 H new ATOM 0 HA CYS A 10 7.579 4.565 1.612 1.00 34.12 H new ATOM 0 HB2 CYS A 10 10.174 5.005 2.913 1.00 60.41 H new ATOM 0 HB3 CYS A 10 9.998 5.966 1.458 1.00 60.41 H new ATOM 0 HG CYS A 10 9.200 7.548 3.657 1.00 62.11 H new ATOM 176 N PRO A 11 10.348 3.840 -0.085 1.00 24.54 N ATOM 177 CA PRO A 11 10.905 3.649 -1.428 1.00 32.54 C ATOM 178 C PRO A 11 10.394 2.375 -2.091 1.00 51.20 C ATOM 179 O PRO A 11 10.346 1.313 -1.466 1.00 24.40 O ATOM 180 CB PRO A 11 12.412 3.556 -1.177 1.00 54.32 C ATOM 181 CG PRO A 11 12.532 3.075 0.228 1.00 21.21 C ATOM 182 CD PRO A 11 11.362 3.661 0.967 1.00 74.33 C ATOM 0 HA PRO A 11 10.622 4.454 -2.106 1.00 32.54 H new ATOM 0 HB2 PRO A 11 12.888 2.866 -1.874 1.00 54.32 H new ATOM 0 HB3 PRO A 11 12.896 4.524 -1.307 1.00 54.32 H new ATOM 0 HG2 PRO A 11 12.515 1.986 0.271 1.00 21.21 H new ATOM 0 HG3 PRO A 11 13.474 3.396 0.671 1.00 21.21 H new ATOM 0 HD2 PRO A 11 11.010 2.995 1.755 1.00 74.33 H new ATOM 0 HD3 PRO A 11 11.620 4.608 1.442 1.00 74.33 H new ATOM 190 N LEU A 12 10.013 2.485 -3.359 1.00 53.23 N ATOM 191 CA LEU A 12 9.506 1.339 -4.107 1.00 63.34 C ATOM 192 C LEU A 12 10.353 1.083 -5.350 1.00 54.14 C ATOM 193 O LEU A 12 11.561 0.866 -5.256 1.00 22.12 O ATOM 194 CB LEU A 12 8.048 1.572 -4.508 1.00 3.13 C ATOM 195 CG LEU A 12 7.270 0.334 -4.957 1.00 24.13 C ATOM 196 CD1 LEU A 12 6.888 -0.519 -3.758 1.00 14.42 C ATOM 197 CD2 LEU A 12 6.031 0.740 -5.742 1.00 60.12 C ATOM 0 H LEU A 12 10.045 3.355 -3.891 1.00 53.23 H new ATOM 0 HA LEU A 12 9.564 0.461 -3.464 1.00 63.34 H new ATOM 0 HB2 LEU A 12 7.526 2.018 -3.661 1.00 3.13 H new ATOM 0 HB3 LEU A 12 8.027 2.303 -5.316 1.00 3.13 H new ATOM 0 HG LEU A 12 7.911 -0.259 -5.609 1.00 24.13 H new ATOM 0 HD11 LEU A 12 6.335 -1.395 -4.096 1.00 14.42 H new ATOM 0 HD12 LEU A 12 7.790 -0.838 -3.236 1.00 14.42 H new ATOM 0 HD13 LEU A 12 6.264 0.064 -3.080 1.00 14.42 H new ATOM 0 HD21 LEU A 12 5.489 -0.153 -6.054 1.00 60.12 H new ATOM 0 HD22 LEU A 12 5.387 1.354 -5.113 1.00 60.12 H new ATOM 0 HD23 LEU A 12 6.329 1.310 -6.622 1.00 60.12 H new ATOM 209 N PHE A 13 9.711 1.111 -6.512 1.00 2.41 N ATOM 210 CA PHE A 13 10.406 0.882 -7.775 1.00 73.31 C ATOM 211 C PHE A 13 10.934 2.193 -8.350 1.00 21.11 C ATOM 212 O PHE A 13 12.083 2.566 -8.120 1.00 42.03 O ATOM 213 CB PHE A 13 9.469 0.211 -8.782 1.00 61.04 C ATOM 214 CG PHE A 13 9.134 -1.210 -8.434 1.00 53.22 C ATOM 215 CD1 PHE A 13 7.968 -1.513 -7.748 1.00 43.23 C ATOM 216 CD2 PHE A 13 9.984 -2.245 -8.791 1.00 40.11 C ATOM 217 CE1 PHE A 13 7.657 -2.821 -7.425 1.00 30.42 C ATOM 218 CE2 PHE A 13 9.677 -3.554 -8.473 1.00 64.41 C ATOM 219 CZ PHE A 13 8.513 -3.842 -7.787 1.00 11.54 C ATOM 0 H PHE A 13 8.711 1.290 -6.607 1.00 2.41 H new ATOM 0 HA PHE A 13 11.253 0.223 -7.582 1.00 73.31 H new ATOM 0 HB2 PHE A 13 8.546 0.788 -8.848 1.00 61.04 H new ATOM 0 HB3 PHE A 13 9.931 0.236 -9.769 1.00 61.04 H new ATOM 0 HD1 PHE A 13 7.295 -0.718 -7.463 1.00 43.23 H new ATOM 0 HD2 PHE A 13 10.897 -2.026 -9.324 1.00 40.11 H new ATOM 0 HE1 PHE A 13 6.746 -3.044 -6.890 1.00 30.42 H new ATOM 0 HE2 PHE A 13 10.346 -4.351 -8.760 1.00 64.41 H new ATOM 0 HZ PHE A 13 8.273 -4.864 -7.534 1.00 11.54 H new ATOM 229 N GLY A 14 10.084 2.889 -9.099 1.00 12.42 N ATOM 230 CA GLY A 14 10.482 4.150 -9.697 1.00 43.15 C ATOM 231 C GLY A 14 9.580 5.297 -9.286 1.00 44.20 C ATOM 232 O GLY A 14 9.758 6.428 -9.737 1.00 23.31 O ATOM 0 H GLY A 14 9.127 2.602 -9.302 1.00 12.42 H new ATOM 0 HA2 GLY A 14 11.508 4.378 -9.408 1.00 43.15 H new ATOM 0 HA3 GLY A 14 10.470 4.054 -10.783 1.00 43.15 H new ATOM 236 N LYS A 15 8.608 5.005 -8.429 1.00 14.53 N ATOM 237 CA LYS A 15 7.673 6.020 -7.957 1.00 53.11 C ATOM 238 C LYS A 15 7.936 6.364 -6.495 1.00 53.51 C ATOM 239 O LYS A 15 9.030 6.799 -6.137 1.00 74.04 O ATOM 240 CB LYS A 15 6.232 5.533 -8.127 1.00 71.24 C ATOM 241 CG LYS A 15 6.000 4.127 -7.603 1.00 55.23 C ATOM 242 CD LYS A 15 6.268 3.081 -8.672 1.00 44.43 C ATOM 243 CE LYS A 15 4.988 2.662 -9.377 1.00 42.55 C ATOM 244 NZ LYS A 15 5.173 2.565 -10.851 1.00 52.32 N1+ ATOM 0 H LYS A 15 8.447 4.073 -8.047 1.00 14.53 H new ATOM 0 HA LYS A 15 7.819 6.920 -8.555 1.00 53.11 H new ATOM 0 HB2 LYS A 15 5.562 6.220 -7.610 1.00 71.24 H new ATOM 0 HB3 LYS A 15 5.968 5.566 -9.184 1.00 71.24 H new ATOM 0 HG2 LYS A 15 6.648 3.946 -6.745 1.00 55.23 H new ATOM 0 HG3 LYS A 15 4.972 4.034 -7.251 1.00 55.23 H new ATOM 0 HD2 LYS A 15 6.973 3.478 -9.402 1.00 44.43 H new ATOM 0 HD3 LYS A 15 6.737 2.208 -8.218 1.00 44.43 H new ATOM 0 HE2 LYS A 15 4.658 1.699 -8.988 1.00 42.55 H new ATOM 0 HE3 LYS A 15 4.200 3.382 -9.157 1.00 42.55 H new ATOM 0 HZ1 LYS A 15 4.278 2.277 -11.295 1.00 52.32 H new ATOM 0 HZ2 LYS A 15 5.463 3.491 -11.226 1.00 52.32 H new ATOM 0 HZ3 LYS A 15 5.907 1.860 -11.063 1.00 52.32 H new ATOM 258 N GLY A 16 6.926 6.163 -5.653 1.00 3.11 N ATOM 259 CA GLY A 16 7.070 6.455 -4.239 1.00 32.54 C ATOM 260 C GLY A 16 6.934 5.218 -3.375 1.00 70.15 C ATOM 261 O GLY A 16 7.832 4.378 -3.336 1.00 54.41 O ATOM 0 H GLY A 16 6.011 5.803 -5.925 1.00 3.11 H new ATOM 0 HA2 GLY A 16 8.044 6.912 -4.063 1.00 32.54 H new ATOM 0 HA3 GLY A 16 6.317 7.185 -3.943 1.00 32.54 H new ATOM 265 N GLY A 17 5.808 5.107 -2.676 1.00 74.32 N ATOM 266 CA GLY A 17 5.579 3.961 -1.814 1.00 1.35 C ATOM 267 C GLY A 17 5.315 4.360 -0.377 1.00 60.42 C ATOM 268 O GLY A 17 4.905 5.489 -0.104 1.00 55.53 O ATOM 0 H GLY A 17 5.050 5.790 -2.691 1.00 74.32 H new ATOM 0 HA2 GLY A 17 4.730 3.391 -2.191 1.00 1.35 H new ATOM 0 HA3 GLY A 17 6.447 3.303 -1.851 1.00 1.35 H new