USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, 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 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+ 144:sc= 0 (180deg=-0.106) USER MOD ----------------------------------------------------------------- ATOM 16 N VAL A 2 3.521 -1.359 -1.684 1.00 14.31 N ATOM 17 CA VAL A 2 4.268 -2.430 -2.332 1.00 13.21 C ATOM 18 C VAL A 2 5.641 -2.606 -1.693 1.00 74.13 C ATOM 19 O VAL A 2 6.292 -3.634 -1.873 1.00 3.33 O ATOM 20 CB VAL A 2 4.444 -2.160 -3.838 1.00 23.14 C ATOM 21 CG1 VAL A 2 5.299 -3.243 -4.478 1.00 35.23 C ATOM 22 CG2 VAL A 2 3.090 -2.063 -4.523 1.00 52.24 C ATOM 0 HA VAL A 2 3.690 -3.345 -2.201 1.00 13.21 H new ATOM 0 HB VAL A 2 4.957 -1.206 -3.961 1.00 23.14 H new ATOM 0 HG11 VAL A 2 5.412 -3.036 -5.542 1.00 35.23 H new ATOM 0 HG12 VAL A 2 6.281 -3.259 -4.005 1.00 35.23 H new ATOM 0 HG13 VAL A 2 4.817 -4.212 -4.347 1.00 35.23 H new ATOM 0 HG21 VAL A 2 3.233 -1.872 -5.587 1.00 52.24 H new ATOM 0 HG22 VAL A 2 2.548 -3.000 -4.392 1.00 52.24 H new ATOM 0 HG23 VAL A 2 2.517 -1.248 -4.082 1.00 52.24 H new ATOM 32 N ALA A 3 6.075 -1.595 -0.947 1.00 74.41 N ATOM 33 CA ALA A 3 7.370 -1.639 -0.280 1.00 35.11 C ATOM 34 C ALA A 3 7.552 -2.949 0.479 1.00 2.21 C ATOM 35 O ALA A 3 8.573 -3.623 0.338 1.00 34.31 O ATOM 36 CB ALA A 3 7.518 -0.455 0.664 1.00 73.23 C ATOM 0 H ALA A 3 5.548 -0.736 -0.790 1.00 74.41 H new ATOM 0 HA ALA A 3 8.146 -1.580 -1.043 1.00 35.11 H new ATOM 0 HB1 ALA A 3 8.490 -0.501 1.155 1.00 73.23 H new ATOM 0 HB2 ALA A 3 7.441 0.473 0.098 1.00 73.23 H new ATOM 0 HB3 ALA A 3 6.729 -0.488 1.416 1.00 73.23 H new ATOM 42 N ARG A 4 6.556 -3.303 1.286 1.00 1.10 N ATOM 43 CA ARG A 4 6.609 -4.531 2.070 1.00 75.22 C ATOM 44 C ARG A 4 6.961 -5.724 1.187 1.00 22.21 C ATOM 45 O ARG A 4 7.591 -6.679 1.640 1.00 62.34 O ATOM 46 CB ARG A 4 5.267 -4.775 2.765 1.00 61.33 C ATOM 47 CG ARG A 4 4.080 -4.768 1.815 1.00 3.42 C ATOM 48 CD ARG A 4 2.773 -4.549 2.560 1.00 31.43 C ATOM 49 NE ARG A 4 2.221 -5.800 3.077 1.00 43.52 N ATOM 50 CZ ARG A 4 1.589 -6.691 2.324 1.00 74.14 C ATOM 51 NH1 ARG A 4 1.427 -6.471 1.025 1.00 32.14 N1+ ATOM 52 NH2 ARG A 4 1.114 -7.805 2.866 1.00 4.45 N1+ ATOM 0 H ARG A 4 5.704 -2.757 1.414 1.00 1.10 H new ATOM 0 HA ARG A 4 7.387 -4.418 2.825 1.00 75.22 H new ATOM 0 HB2 ARG A 4 5.303 -5.735 3.281 1.00 61.33 H new ATOM 0 HB3 ARG A 4 5.117 -4.010 3.526 1.00 61.33 H new ATOM 0 HG2 ARG A 4 4.212 -3.982 1.071 1.00 3.42 H new ATOM 0 HG3 ARG A 4 4.039 -5.714 1.275 1.00 3.42 H new ATOM 0 HD2 ARG A 4 2.938 -3.857 3.386 1.00 31.43 H new ATOM 0 HD3 ARG A 4 2.049 -4.082 1.892 1.00 31.43 H new ATOM 0 HE ARG A 4 2.328 -5.999 4.072 1.00 43.52 H new ATOM 0 HH11 ARG A 4 1.789 -5.615 0.604 1.00 32.14 H new ATOM 0 HH12 ARG A 4 0.941 -7.158 0.448 1.00 32.14 H new ATOM 0 HH21 ARG A 4 1.234 -7.978 3.864 1.00 4.45 H new ATOM 0 HH22 ARG A 4 0.629 -8.488 2.285 1.00 4.45 H new ATOM 66 N GLY A 5 6.550 -5.662 -0.076 1.00 33.10 N ATOM 67 CA GLY A 5 6.830 -6.744 -1.002 1.00 3.43 C ATOM 68 C GLY A 5 7.980 -6.423 -1.936 1.00 25.45 C ATOM 69 O GLY A 5 8.469 -7.298 -2.651 1.00 51.31 O ATOM 0 H GLY A 5 6.028 -4.882 -0.474 1.00 33.10 H new ATOM 0 HA2 GLY A 5 7.064 -7.648 -0.440 1.00 3.43 H new ATOM 0 HA3 GLY A 5 5.937 -6.956 -1.590 1.00 3.43 H new ATOM 73 N TRP A 6 8.411 -5.168 -1.931 1.00 12.42 N ATOM 74 CA TRP A 6 9.511 -4.734 -2.786 1.00 75.42 C ATOM 75 C TRP A 6 10.656 -4.166 -1.955 1.00 72.10 C ATOM 76 O TRP A 6 11.661 -4.838 -1.726 1.00 4.11 O ATOM 77 CB TRP A 6 9.021 -3.686 -3.787 1.00 45.13 C ATOM 78 CG TRP A 6 10.133 -3.021 -4.541 1.00 73.34 C ATOM 79 CD1 TRP A 6 10.217 -1.702 -4.883 1.00 10.52 C ATOM 80 CD2 TRP A 6 11.317 -3.646 -5.049 1.00 74.24 C ATOM 81 NE1 TRP A 6 11.383 -1.468 -5.572 1.00 74.53 N ATOM 82 CE2 TRP A 6 12.075 -2.644 -5.687 1.00 64.12 C ATOM 83 CE3 TRP A 6 11.812 -4.952 -5.027 1.00 34.03 C ATOM 84 CZ2 TRP A 6 13.299 -2.911 -6.296 1.00 54.41 C ATOM 85 CZ3 TRP A 6 13.026 -5.216 -5.631 1.00 72.24 C ATOM 86 CH2 TRP A 6 13.759 -4.199 -6.258 1.00 75.23 C ATOM 0 H TRP A 6 8.017 -4.432 -1.345 1.00 12.42 H new ATOM 0 HA TRP A 6 9.880 -5.603 -3.331 1.00 75.42 H new ATOM 0 HB2 TRP A 6 8.343 -4.160 -4.497 1.00 45.13 H new ATOM 0 HB3 TRP A 6 8.447 -2.927 -3.256 1.00 45.13 H new ATOM 0 HD1 TRP A 6 9.476 -0.953 -4.647 1.00 10.52 H new ATOM 0 HE1 TRP A 6 11.684 -0.565 -5.938 1.00 74.53 H new ATOM 0 HE3 TRP A 6 11.255 -5.742 -4.546 1.00 34.03 H new ATOM 0 HZ2 TRP A 6 13.865 -2.129 -6.781 1.00 54.41 H new ATOM 0 HZ3 TRP A 6 13.417 -6.223 -5.620 1.00 72.24 H new ATOM 0 HH2 TRP A 6 14.706 -4.437 -6.720 1.00 75.23 H new ATOM 97 N LYS A 7 10.496 -2.926 -1.506 1.00 64.41 N ATOM 98 CA LYS A 7 11.517 -2.268 -0.699 1.00 3.42 C ATOM 99 C LYS A 7 11.110 -2.234 0.771 1.00 74.43 C ATOM 100 O LYS A 7 10.077 -1.667 1.126 1.00 72.55 O ATOM 101 CB LYS A 7 11.757 -0.843 -1.205 1.00 32.42 C ATOM 102 CG LYS A 7 12.646 -0.776 -2.434 1.00 20.41 C ATOM 103 CD LYS A 7 13.964 -1.497 -2.209 1.00 5.12 C ATOM 104 CE LYS A 7 14.982 -1.147 -3.283 1.00 41.44 C ATOM 105 NZ LYS A 7 15.895 -2.285 -3.576 1.00 23.25 N1+ ATOM 0 H LYS A 7 9.669 -2.356 -1.687 1.00 64.41 H new ATOM 0 HA LYS A 7 12.440 -2.840 -0.790 1.00 3.42 H new ATOM 0 HB2 LYS A 7 10.797 -0.382 -1.436 1.00 32.42 H new ATOM 0 HB3 LYS A 7 12.210 -0.254 -0.407 1.00 32.42 H new ATOM 0 HG2 LYS A 7 12.128 -1.220 -3.284 1.00 20.41 H new ATOM 0 HG3 LYS A 7 12.839 0.266 -2.688 1.00 20.41 H new ATOM 0 HD2 LYS A 7 14.362 -1.232 -1.229 1.00 5.12 H new ATOM 0 HD3 LYS A 7 13.795 -2.574 -2.204 1.00 5.12 H new ATOM 0 HE2 LYS A 7 14.461 -0.856 -4.195 1.00 41.44 H new ATOM 0 HE3 LYS A 7 15.567 -0.286 -2.961 1.00 41.44 H new ATOM 0 HZ1 LYS A 7 16.573 -2.005 -4.313 1.00 23.25 H new ATOM 0 HZ2 LYS A 7 16.411 -2.547 -2.712 1.00 23.25 H new ATOM 0 HZ3 LYS A 7 15.340 -3.099 -3.908 1.00 23.25 H new ATOM 119 N ARG A 8 11.929 -2.845 1.621 1.00 11.51 N ATOM 120 CA ARG A 8 11.654 -2.884 3.052 1.00 40.22 C ATOM 121 C ARG A 8 11.975 -1.542 3.705 1.00 65.24 C ATOM 122 O ARG A 8 11.747 -1.350 4.899 1.00 12.31 O ATOM 123 CB ARG A 8 12.467 -3.996 3.719 1.00 41.24 C ATOM 124 CG ARG A 8 13.967 -3.750 3.696 1.00 53.01 C ATOM 125 CD ARG A 8 14.732 -5.009 3.316 1.00 54.52 C ATOM 126 NE ARG A 8 16.161 -4.754 3.159 1.00 31.31 N ATOM 127 CZ ARG A 8 17.061 -5.713 2.971 1.00 45.24 C ATOM 128 NH1 ARG A 8 16.682 -6.982 2.917 1.00 45.04 N1+ ATOM 129 NH2 ARG A 8 18.344 -5.402 2.836 1.00 23.11 N1+ ATOM 0 H ARG A 8 12.788 -3.320 1.343 1.00 11.51 H new ATOM 0 HA ARG A 8 10.592 -3.089 3.187 1.00 40.22 H new ATOM 0 HB2 ARG A 8 12.141 -4.103 4.753 1.00 41.24 H new ATOM 0 HB3 ARG A 8 12.254 -4.941 3.218 1.00 41.24 H new ATOM 0 HG2 ARG A 8 14.196 -2.956 2.986 1.00 53.01 H new ATOM 0 HG3 ARG A 8 14.295 -3.405 4.676 1.00 53.01 H new ATOM 0 HD2 ARG A 8 14.581 -5.770 4.082 1.00 54.52 H new ATOM 0 HD3 ARG A 8 14.331 -5.410 2.385 1.00 54.52 H new ATOM 0 HE ARG A 8 16.486 -3.788 3.196 1.00 31.31 H new ATOM 0 HH11 ARG A 8 15.697 -7.225 3.020 1.00 45.04 H new ATOM 0 HH12 ARG A 8 17.376 -7.716 2.773 1.00 45.04 H new ATOM 0 HH21 ARG A 8 18.639 -4.427 2.877 1.00 23.11 H new ATOM 0 HH22 ARG A 8 19.035 -6.138 2.692 1.00 23.11 H new ATOM 143 N LYS A 9 12.508 -0.617 2.913 1.00 23.33 N ATOM 144 CA LYS A 9 12.861 0.706 3.412 1.00 52.24 C ATOM 145 C LYS A 9 11.622 1.587 3.543 1.00 21.40 C ATOM 146 O LYS A 9 10.794 1.382 4.431 1.00 21.54 O ATOM 147 CB LYS A 9 13.876 1.372 2.480 1.00 25.14 C ATOM 148 CG LYS A 9 15.259 0.747 2.543 1.00 61.31 C ATOM 149 CD LYS A 9 15.858 0.856 3.935 1.00 42.32 C ATOM 150 CE LYS A 9 17.375 0.740 3.901 1.00 35.31 C ATOM 151 NZ LYS A 9 18.016 1.520 4.996 1.00 72.33 N1+ ATOM 0 H LYS A 9 12.705 -0.760 1.922 1.00 23.33 H new ATOM 0 HA LYS A 9 13.307 0.587 4.399 1.00 52.24 H new ATOM 0 HB2 LYS A 9 13.507 1.317 1.456 1.00 25.14 H new ATOM 0 HB3 LYS A 9 13.952 2.429 2.735 1.00 25.14 H new ATOM 0 HG2 LYS A 9 15.199 -0.302 2.253 1.00 61.31 H new ATOM 0 HG3 LYS A 9 15.915 1.239 1.824 1.00 61.31 H new ATOM 0 HD2 LYS A 9 15.575 1.810 4.380 1.00 42.32 H new ATOM 0 HD3 LYS A 9 15.446 0.073 4.572 1.00 42.32 H new ATOM 0 HE2 LYS A 9 17.661 -0.308 3.986 1.00 35.31 H new ATOM 0 HE3 LYS A 9 17.745 1.094 2.939 1.00 35.31 H new ATOM 0 HZ1 LYS A 9 19.049 1.415 4.938 1.00 72.33 H new ATOM 0 HZ2 LYS A 9 17.764 2.524 4.900 1.00 72.33 H new ATOM 0 HZ3 LYS A 9 17.683 1.166 5.915 1.00 72.33 H new ATOM 165 N CYS A 10 11.500 2.564 2.651 1.00 11.53 N ATOM 166 CA CYS A 10 10.362 3.476 2.667 1.00 72.20 C ATOM 167 C CYS A 10 9.643 3.471 1.321 1.00 11.13 C ATOM 168 O CYS A 10 8.510 3.006 1.197 1.00 64.14 O ATOM 169 CB CYS A 10 10.821 4.894 3.009 1.00 20.04 C ATOM 170 SG CYS A 10 10.442 5.405 4.702 1.00 22.15 S ATOM 0 H CYS A 10 12.175 2.745 1.908 1.00 11.53 H new ATOM 0 HA CYS A 10 9.665 3.134 3.432 1.00 72.20 H new ATOM 0 HB2 CYS A 10 11.897 4.964 2.852 1.00 20.04 H new ATOM 0 HB3 CYS A 10 10.352 5.593 2.316 1.00 20.04 H new ATOM 0 HG CYS A 10 10.871 6.617 4.896 1.00 22.15 H new ATOM 176 N PRO A 11 10.316 4.001 0.290 1.00 0.51 N ATOM 177 CA PRO A 11 9.761 4.072 -1.064 1.00 62.55 C ATOM 178 C PRO A 11 9.649 2.698 -1.717 1.00 43.14 C ATOM 179 O PRO A 11 9.928 1.676 -1.089 1.00 63.11 O ATOM 180 CB PRO A 11 10.772 4.941 -1.818 1.00 34.11 C ATOM 181 CG PRO A 11 12.051 4.763 -1.075 1.00 62.55 C ATOM 182 CD PRO A 11 11.671 4.575 0.366 1.00 21.54 C ATOM 0 HA PRO A 11 8.747 4.473 -1.068 1.00 62.55 H new ATOM 0 HB2 PRO A 11 10.870 4.624 -2.856 1.00 34.11 H new ATOM 0 HB3 PRO A 11 10.464 5.986 -1.831 1.00 34.11 H new ATOM 0 HG2 PRO A 11 12.602 3.900 -1.449 1.00 62.55 H new ATOM 0 HG3 PRO A 11 12.698 5.632 -1.198 1.00 62.55 H new ATOM 0 HD2 PRO A 11 12.362 3.907 0.880 1.00 21.54 H new ATOM 0 HD3 PRO A 11 11.677 5.520 0.910 1.00 21.54 H new ATOM 190 N LEU A 12 9.241 2.680 -2.981 1.00 43.24 N ATOM 191 CA LEU A 12 9.094 1.431 -3.720 1.00 44.13 C ATOM 192 C LEU A 12 10.106 1.349 -4.858 1.00 61.32 C ATOM 193 O LEU A 12 11.288 1.083 -4.635 1.00 12.42 O ATOM 194 CB LEU A 12 7.674 1.309 -4.276 1.00 22.44 C ATOM 195 CG LEU A 12 6.609 0.818 -3.294 1.00 62.11 C ATOM 196 CD1 LEU A 12 6.944 1.260 -1.878 1.00 72.35 C ATOM 197 CD2 LEU A 12 5.234 1.324 -3.702 1.00 72.12 C ATOM 0 H LEU A 12 9.006 3.516 -3.516 1.00 43.24 H new ATOM 0 HA LEU A 12 9.281 0.606 -3.032 1.00 44.13 H new ATOM 0 HB2 LEU A 12 7.368 2.284 -4.655 1.00 22.44 H new ATOM 0 HB3 LEU A 12 7.696 0.629 -5.128 1.00 22.44 H new ATOM 0 HG LEU A 12 6.595 -0.272 -3.318 1.00 62.11 H new ATOM 0 HD11 LEU A 12 6.175 0.902 -1.193 1.00 72.35 H new ATOM 0 HD12 LEU A 12 7.910 0.847 -1.587 1.00 72.35 H new ATOM 0 HD13 LEU A 12 6.987 2.348 -1.837 1.00 72.35 H new ATOM 0 HD21 LEU A 12 4.489 0.965 -2.992 1.00 72.12 H new ATOM 0 HD22 LEU A 12 5.234 2.414 -3.708 1.00 72.12 H new ATOM 0 HD23 LEU A 12 4.992 0.956 -4.699 1.00 72.12 H new ATOM 209 N PHE A 13 9.636 1.579 -6.080 1.00 50.21 N ATOM 210 CA PHE A 13 10.500 1.532 -7.253 1.00 55.13 C ATOM 211 C PHE A 13 10.878 2.939 -7.707 1.00 54.54 C ATOM 212 O PHE A 13 11.582 3.662 -7.004 1.00 71.03 O ATOM 213 CB PHE A 13 9.807 0.785 -8.394 1.00 54.24 C ATOM 214 CG PHE A 13 9.480 -0.643 -8.063 1.00 64.44 C ATOM 215 CD1 PHE A 13 8.311 -0.964 -7.392 1.00 41.24 C ATOM 216 CD2 PHE A 13 10.342 -1.666 -8.425 1.00 32.12 C ATOM 217 CE1 PHE A 13 8.007 -2.277 -7.088 1.00 33.03 C ATOM 218 CE2 PHE A 13 10.044 -2.981 -8.122 1.00 40.14 C ATOM 219 CZ PHE A 13 8.876 -3.287 -7.452 1.00 33.41 C ATOM 0 H PHE A 13 8.661 1.800 -6.283 1.00 50.21 H new ATOM 0 HA PHE A 13 11.411 1.000 -6.980 1.00 55.13 H new ATOM 0 HB2 PHE A 13 8.888 1.309 -8.655 1.00 54.24 H new ATOM 0 HB3 PHE A 13 10.448 0.808 -9.275 1.00 54.24 H new ATOM 0 HD1 PHE A 13 7.629 -0.178 -7.103 1.00 41.24 H new ATOM 0 HD2 PHE A 13 11.257 -1.433 -8.950 1.00 32.12 H new ATOM 0 HE1 PHE A 13 7.091 -2.513 -6.567 1.00 33.03 H new ATOM 0 HE2 PHE A 13 10.724 -3.769 -8.409 1.00 40.14 H new ATOM 0 HZ PHE A 13 8.642 -4.314 -7.213 1.00 33.41 H new ATOM 229 N GLY A 14 10.404 3.320 -8.890 1.00 63.04 N ATOM 230 CA GLY A 14 10.702 4.638 -9.419 1.00 52.43 C ATOM 231 C GLY A 14 9.451 5.427 -9.752 1.00 24.52 C ATOM 232 O GLY A 14 9.508 6.419 -10.479 1.00 71.54 O ATOM 0 H GLY A 14 9.819 2.739 -9.491 1.00 63.04 H new ATOM 0 HA2 GLY A 14 11.294 5.193 -8.691 1.00 52.43 H new ATOM 0 HA3 GLY A 14 11.313 4.536 -10.316 1.00 52.43 H new ATOM 236 N LYS A 15 8.316 4.984 -9.221 1.00 44.23 N ATOM 237 CA LYS A 15 7.044 5.653 -9.466 1.00 5.20 C ATOM 238 C LYS A 15 6.588 6.423 -8.231 1.00 54.20 C ATOM 239 O LYS A 15 6.646 7.652 -8.196 1.00 5.11 O ATOM 240 CB LYS A 15 5.976 4.633 -9.867 1.00 42.41 C ATOM 241 CG LYS A 15 6.539 3.404 -10.560 1.00 24.31 C ATOM 242 CD LYS A 15 6.730 2.254 -9.586 1.00 23.51 C ATOM 243 CE LYS A 15 5.424 1.516 -9.332 1.00 51.31 C ATOM 244 NZ LYS A 15 4.912 1.755 -7.954 1.00 11.43 N1+ ATOM 0 H LYS A 15 8.251 4.164 -8.618 1.00 44.23 H new ATOM 0 HA LYS A 15 7.186 6.361 -10.283 1.00 5.20 H new ATOM 0 HB2 LYS A 15 5.432 4.320 -8.976 1.00 42.41 H new ATOM 0 HB3 LYS A 15 5.255 5.115 -10.528 1.00 42.41 H new ATOM 0 HG2 LYS A 15 5.866 3.096 -11.360 1.00 24.31 H new ATOM 0 HG3 LYS A 15 7.494 3.652 -11.024 1.00 24.31 H new ATOM 0 HD2 LYS A 15 7.471 1.559 -9.982 1.00 23.51 H new ATOM 0 HD3 LYS A 15 7.123 2.635 -8.644 1.00 23.51 H new ATOM 0 HE2 LYS A 15 4.677 1.838 -10.058 1.00 51.31 H new ATOM 0 HE3 LYS A 15 5.575 0.447 -9.483 1.00 51.31 H new ATOM 0 HZ1 LYS A 15 3.873 1.803 -7.973 1.00 11.43 H new ATOM 0 HZ2 LYS A 15 5.212 0.977 -7.333 1.00 11.43 H new ATOM 0 HZ3 LYS A 15 5.293 2.653 -7.593 1.00 11.43 H new ATOM 258 N GLY A 16 6.134 5.692 -7.217 1.00 53.11 N ATOM 259 CA GLY A 16 5.676 6.323 -5.994 1.00 0.44 C ATOM 260 C GLY A 16 6.421 5.826 -4.771 1.00 15.42 C ATOM 261 O GLY A 16 7.617 6.072 -4.621 1.00 32.11 O ATOM 0 H GLY A 16 6.076 4.674 -7.221 1.00 53.11 H new ATOM 0 HA2 GLY A 16 5.800 7.403 -6.077 1.00 0.44 H new ATOM 0 HA3 GLY A 16 4.610 6.133 -5.868 1.00 0.44 H new ATOM 265 N GLY A 17 5.711 5.126 -3.891 1.00 63.44 N ATOM 266 CA GLY A 17 6.329 4.605 -2.685 1.00 74.44 C ATOM 267 C GLY A 17 6.348 5.620 -1.560 1.00 53.31 C ATOM 268 O GLY A 17 6.081 6.802 -1.776 1.00 74.51 O ATOM 0 H GLY A 17 4.719 4.910 -3.992 1.00 63.44 H new ATOM 0 HA2 GLY A 17 5.790 3.716 -2.359 1.00 74.44 H new ATOM 0 HA3 GLY A 17 7.350 4.295 -2.908 1.00 74.44 H new