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 3.171 -2.602 -1.291 1.00 30.43 N ATOM 17 CA VAL A 2 4.057 -3.371 -2.155 1.00 3.34 C ATOM 18 C VAL A 2 5.515 -3.187 -1.752 1.00 61.42 C ATOM 19 O VAL A 2 6.366 -4.022 -2.060 1.00 74.13 O ATOM 20 CB VAL A 2 3.891 -2.965 -3.633 1.00 75.15 C ATOM 21 CG1 VAL A 2 4.930 -3.661 -4.498 1.00 1.43 C ATOM 22 CG2 VAL A 2 2.484 -3.282 -4.116 1.00 13.33 C ATOM 0 HA VAL A 2 3.780 -4.419 -2.039 1.00 3.34 H new ATOM 0 HB VAL A 2 4.046 -1.889 -3.717 1.00 75.15 H new ATOM 0 HG11 VAL A 2 4.797 -3.362 -5.538 1.00 1.43 H new ATOM 0 HG12 VAL A 2 5.929 -3.380 -4.164 1.00 1.43 H new ATOM 0 HG13 VAL A 2 4.810 -4.741 -4.413 1.00 1.43 H new ATOM 0 HG21 VAL A 2 2.384 -2.989 -5.161 1.00 13.33 H new ATOM 0 HG22 VAL A 2 2.299 -4.352 -4.019 1.00 13.33 H new ATOM 0 HG23 VAL A 2 1.760 -2.732 -3.514 1.00 13.33 H new ATOM 32 N ALA A 3 5.798 -2.089 -1.059 1.00 61.01 N ATOM 33 CA ALA A 3 7.153 -1.797 -0.610 1.00 62.41 C ATOM 34 C ALA A 3 7.640 -2.844 0.386 1.00 71.51 C ATOM 35 O ALA A 3 8.743 -3.374 0.256 1.00 5.11 O ATOM 36 CB ALA A 3 7.217 -0.408 0.009 1.00 72.22 C ATOM 0 H ALA A 3 5.106 -1.387 -0.796 1.00 61.01 H new ATOM 0 HA ALA A 3 7.810 -1.827 -1.479 1.00 62.41 H new ATOM 0 HB1 ALA A 3 8.235 -0.204 0.340 1.00 72.22 H new ATOM 0 HB2 ALA A 3 6.920 0.334 -0.732 1.00 72.22 H new ATOM 0 HB3 ALA A 3 6.541 -0.359 0.863 1.00 72.22 H new ATOM 42 N ARG A 4 6.809 -3.138 1.381 1.00 43.02 N ATOM 43 CA ARG A 4 7.156 -4.122 2.400 1.00 20.50 C ATOM 44 C ARG A 4 7.461 -5.476 1.767 1.00 64.23 C ATOM 45 O ARG A 4 8.096 -6.331 2.384 1.00 12.30 O ATOM 46 CB ARG A 4 6.015 -4.265 3.410 1.00 63.40 C ATOM 47 CG ARG A 4 6.191 -5.434 4.366 1.00 24.14 C ATOM 48 CD ARG A 4 5.501 -6.685 3.847 1.00 62.24 C ATOM 49 NE ARG A 4 4.500 -7.187 4.785 1.00 43.14 N ATOM 50 CZ ARG A 4 3.597 -8.109 4.471 1.00 70.31 C ATOM 51 NH1 ARG A 4 3.569 -8.628 3.251 1.00 22.54 N1+ ATOM 52 NH2 ARG A 4 2.717 -8.514 5.379 1.00 25.11 N1+ ATOM 0 H ARG A 4 5.892 -2.709 1.503 1.00 43.02 H new ATOM 0 HA ARG A 4 8.049 -3.773 2.917 1.00 20.50 H new ATOM 0 HB2 ARG A 4 5.934 -3.344 3.987 1.00 63.40 H new ATOM 0 HB3 ARG A 4 5.076 -4.386 2.870 1.00 63.40 H new ATOM 0 HG2 ARG A 4 7.253 -5.634 4.506 1.00 24.14 H new ATOM 0 HG3 ARG A 4 5.785 -5.171 5.343 1.00 24.14 H new ATOM 0 HD2 ARG A 4 5.025 -6.466 2.891 1.00 62.24 H new ATOM 0 HD3 ARG A 4 6.245 -7.459 3.662 1.00 62.24 H new ATOM 0 HE ARG A 4 4.494 -6.809 5.732 1.00 43.14 H new ATOM 0 HH11 ARG A 4 4.242 -8.319 2.550 1.00 22.54 H new ATOM 0 HH12 ARG A 4 2.874 -9.336 3.014 1.00 22.54 H new ATOM 0 HH21 ARG A 4 2.734 -8.117 6.318 1.00 25.11 H new ATOM 0 HH22 ARG A 4 2.024 -9.222 5.137 1.00 25.11 H new ATOM 66 N GLY A 5 7.006 -5.662 0.533 1.00 54.42 N ATOM 67 CA GLY A 5 7.240 -6.915 -0.163 1.00 72.34 C ATOM 68 C GLY A 5 8.091 -6.737 -1.405 1.00 74.22 C ATOM 69 O GLY A 5 8.278 -7.678 -2.177 1.00 51.12 O ATOM 0 H GLY A 5 6.480 -4.968 0.002 1.00 54.42 H new ATOM 0 HA2 GLY A 5 7.730 -7.616 0.512 1.00 72.34 H new ATOM 0 HA3 GLY A 5 6.283 -7.357 -0.442 1.00 72.34 H new ATOM 73 N TRP A 6 8.605 -5.529 -1.600 1.00 2.02 N ATOM 74 CA TRP A 6 9.439 -5.232 -2.759 1.00 23.01 C ATOM 75 C TRP A 6 10.826 -4.768 -2.327 1.00 22.13 C ATOM 76 O TRP A 6 11.791 -5.530 -2.382 1.00 65.32 O ATOM 77 CB TRP A 6 8.778 -4.160 -3.627 1.00 14.30 C ATOM 78 CG TRP A 6 9.626 -3.727 -4.785 1.00 75.13 C ATOM 79 CD1 TRP A 6 9.744 -2.462 -5.286 1.00 50.24 C ATOM 80 CD2 TRP A 6 10.473 -4.559 -5.585 1.00 1.24 C ATOM 81 NE1 TRP A 6 10.613 -2.457 -6.350 1.00 1.14 N ATOM 82 CE2 TRP A 6 11.074 -3.731 -6.554 1.00 64.12 C ATOM 83 CE3 TRP A 6 10.783 -5.921 -5.578 1.00 1.32 C ATOM 84 CZ2 TRP A 6 11.965 -4.223 -7.504 1.00 74.25 C ATOM 85 CZ3 TRP A 6 11.666 -6.408 -6.521 1.00 44.41 C ATOM 86 CH2 TRP A 6 12.250 -5.562 -7.473 1.00 23.50 C ATOM 0 H TRP A 6 8.459 -4.739 -0.971 1.00 2.02 H new ATOM 0 HA TRP A 6 9.547 -6.147 -3.342 1.00 23.01 H new ATOM 0 HB2 TRP A 6 7.829 -4.542 -4.004 1.00 14.30 H new ATOM 0 HB3 TRP A 6 8.549 -3.292 -3.009 1.00 14.30 H new ATOM 0 HD1 TRP A 6 9.230 -1.593 -4.902 1.00 50.24 H new ATOM 0 HE1 TRP A 6 10.873 -1.638 -6.899 1.00 1.14 H new ATOM 0 HE3 TRP A 6 10.340 -6.582 -4.848 1.00 1.32 H new ATOM 0 HZ2 TRP A 6 12.415 -3.572 -8.239 1.00 74.25 H new ATOM 0 HZ3 TRP A 6 11.911 -7.460 -6.525 1.00 44.41 H new ATOM 0 HH2 TRP A 6 12.938 -5.974 -8.196 1.00 23.50 H new ATOM 97 N LYS A 7 10.920 -3.514 -1.897 1.00 72.23 N ATOM 98 CA LYS A 7 12.188 -2.949 -1.453 1.00 52.31 C ATOM 99 C LYS A 7 12.198 -2.753 0.059 1.00 75.21 C ATOM 100 O LYS A 7 12.671 -3.612 0.804 1.00 5.45 O ATOM 101 CB LYS A 7 12.448 -1.613 -2.153 1.00 32.03 C ATOM 102 CG LYS A 7 13.417 -1.715 -3.318 1.00 61.10 C ATOM 103 CD LYS A 7 13.029 -2.833 -4.270 1.00 44.31 C ATOM 104 CE LYS A 7 14.008 -3.995 -4.193 1.00 1.12 C ATOM 105 NZ LYS A 7 15.260 -3.717 -4.949 1.00 63.35 N1+ ATOM 0 H LYS A 7 10.131 -2.869 -1.847 1.00 72.23 H new ATOM 0 HA LYS A 7 12.980 -3.650 -1.715 1.00 52.31 H new ATOM 0 HB2 LYS A 7 11.501 -1.211 -2.513 1.00 32.03 H new ATOM 0 HB3 LYS A 7 12.840 -0.902 -1.426 1.00 32.03 H new ATOM 0 HG2 LYS A 7 13.440 -0.768 -3.857 1.00 61.10 H new ATOM 0 HG3 LYS A 7 14.424 -1.891 -2.940 1.00 61.10 H new ATOM 0 HD2 LYS A 7 12.026 -3.185 -4.030 1.00 44.31 H new ATOM 0 HD3 LYS A 7 12.997 -2.449 -5.290 1.00 44.31 H new ATOM 0 HE2 LYS A 7 14.251 -4.196 -3.150 1.00 1.12 H new ATOM 0 HE3 LYS A 7 13.536 -4.894 -4.590 1.00 1.12 H new ATOM 0 HZ1 LYS A 7 15.901 -4.533 -4.872 1.00 63.35 H new ATOM 0 HZ2 LYS A 7 15.031 -3.550 -5.950 1.00 63.35 H new ATOM 0 HZ3 LYS A 7 15.724 -2.874 -4.554 1.00 63.35 H new ATOM 119 N ARG A 8 11.671 -1.618 0.507 1.00 34.44 N ATOM 120 CA ARG A 8 11.618 -1.310 1.931 1.00 41.31 C ATOM 121 C ARG A 8 10.178 -1.087 2.387 1.00 25.22 C ATOM 122 O ARG A 8 9.354 -1.999 2.343 1.00 15.01 O ATOM 123 CB ARG A 8 12.459 -0.070 2.238 1.00 5.13 C ATOM 124 CG ARG A 8 13.940 -0.251 1.946 1.00 62.43 C ATOM 125 CD ARG A 8 14.593 1.062 1.542 1.00 40.53 C ATOM 126 NE ARG A 8 15.789 1.344 2.332 1.00 34.35 N ATOM 127 CZ ARG A 8 16.672 2.284 2.016 1.00 4.12 C ATOM 128 NH1 ARG A 8 16.497 3.027 0.932 1.00 34.31 N1+ ATOM 129 NH2 ARG A 8 17.736 2.482 2.784 1.00 13.11 N1+ ATOM 0 H ARG A 8 11.275 -0.897 -0.096 1.00 34.44 H new ATOM 0 HA ARG A 8 12.026 -2.161 2.476 1.00 41.31 H new ATOM 0 HB2 ARG A 8 12.082 0.769 1.653 1.00 5.13 H new ATOM 0 HB3 ARG A 8 12.334 0.193 3.288 1.00 5.13 H new ATOM 0 HG2 ARG A 8 14.440 -0.651 2.828 1.00 62.43 H new ATOM 0 HG3 ARG A 8 14.068 -0.983 1.148 1.00 62.43 H new ATOM 0 HD2 ARG A 8 14.857 1.026 0.485 1.00 40.53 H new ATOM 0 HD3 ARG A 8 13.878 1.875 1.664 1.00 40.53 H new ATOM 0 HE ARG A 8 15.955 0.789 3.172 1.00 34.35 H new ATOM 0 HH11 ARG A 8 15.682 2.878 0.337 1.00 34.31 H new ATOM 0 HH12 ARG A 8 17.178 3.748 0.693 1.00 34.31 H new ATOM 0 HH21 ARG A 8 17.876 1.912 3.618 1.00 13.11 H new ATOM 0 HH22 ARG A 8 18.414 3.204 2.540 1.00 13.11 H new ATOM 143 N LYS A 9 9.885 0.133 2.825 1.00 34.44 N ATOM 144 CA LYS A 9 8.546 0.478 3.288 1.00 31.34 C ATOM 145 C LYS A 9 8.008 1.695 2.540 1.00 52.24 C ATOM 146 O LYS A 9 6.903 1.662 1.998 1.00 61.53 O ATOM 147 CB LYS A 9 8.560 0.757 4.792 1.00 44.35 C ATOM 148 CG LYS A 9 9.681 1.684 5.228 1.00 60.33 C ATOM 149 CD LYS A 9 9.903 1.624 6.731 1.00 40.41 C ATOM 150 CE LYS A 9 8.791 2.335 7.488 1.00 43.41 C ATOM 151 NZ LYS A 9 8.832 2.033 8.945 1.00 31.20 N1+ ATOM 0 H LYS A 9 10.557 0.899 2.869 1.00 34.44 H new ATOM 0 HA LYS A 9 7.890 -0.369 3.088 1.00 31.34 H new ATOM 0 HB2 LYS A 9 7.605 1.195 5.081 1.00 44.35 H new ATOM 0 HB3 LYS A 9 8.652 -0.188 5.328 1.00 44.35 H new ATOM 0 HG2 LYS A 9 10.602 1.411 4.712 1.00 60.33 H new ATOM 0 HG3 LYS A 9 9.443 2.707 4.935 1.00 60.33 H new ATOM 0 HD2 LYS A 9 9.955 0.583 7.051 1.00 40.41 H new ATOM 0 HD3 LYS A 9 10.862 2.081 6.977 1.00 40.41 H new ATOM 0 HE2 LYS A 9 8.879 3.411 7.337 1.00 43.41 H new ATOM 0 HE3 LYS A 9 7.825 2.035 7.082 1.00 43.41 H new ATOM 0 HZ1 LYS A 9 8.059 2.536 9.426 1.00 31.20 H new ATOM 0 HZ2 LYS A 9 8.722 1.009 9.091 1.00 31.20 H new ATOM 0 HZ3 LYS A 9 9.744 2.343 9.338 1.00 31.20 H new ATOM 165 N CYS A 10 8.796 2.763 2.514 1.00 41.13 N ATOM 166 CA CYS A 10 8.399 3.990 1.832 1.00 52.15 C ATOM 167 C CYS A 10 8.695 3.902 0.338 1.00 54.45 C ATOM 168 O CYS A 10 7.796 3.952 -0.502 1.00 21.41 O ATOM 169 CB CYS A 10 9.125 5.192 2.438 1.00 0.23 C ATOM 170 SG CYS A 10 8.042 6.337 3.324 1.00 21.31 S ATOM 0 H CYS A 10 9.714 2.805 2.957 1.00 41.13 H new ATOM 0 HA CYS A 10 7.325 4.119 1.964 1.00 52.15 H new ATOM 0 HB2 CYS A 10 9.893 4.832 3.122 1.00 0.23 H new ATOM 0 HB3 CYS A 10 9.636 5.734 1.642 1.00 0.23 H new ATOM 0 HG CYS A 10 8.747 7.319 3.802 1.00 21.31 H new ATOM 176 N PRO A 11 9.985 3.767 -0.003 1.00 42.32 N ATOM 177 CA PRO A 11 10.430 3.669 -1.396 1.00 31.12 C ATOM 178 C PRO A 11 10.019 2.353 -2.045 1.00 51.34 C ATOM 179 O PRO A 11 10.067 1.296 -1.414 1.00 63.23 O ATOM 180 CB PRO A 11 11.953 3.761 -1.290 1.00 43.01 C ATOM 181 CG PRO A 11 12.267 3.276 0.083 1.00 21.53 C ATOM 182 CD PRO A 11 11.109 3.699 0.945 1.00 50.03 C ATOM 0 HA PRO A 11 9.986 4.444 -2.021 1.00 31.12 H new ATOM 0 HB2 PRO A 11 12.440 3.147 -2.048 1.00 43.01 H new ATOM 0 HB3 PRO A 11 12.299 4.784 -1.437 1.00 43.01 H new ATOM 0 HG2 PRO A 11 12.389 2.193 0.096 1.00 21.53 H new ATOM 0 HG3 PRO A 11 13.201 3.706 0.445 1.00 21.53 H new ATOM 0 HD2 PRO A 11 10.919 2.981 1.743 1.00 50.03 H new ATOM 0 HD3 PRO A 11 11.293 4.663 1.420 1.00 50.03 H new ATOM 190 N LEU A 12 9.616 2.421 -3.309 1.00 3.14 N ATOM 191 CA LEU A 12 9.197 1.232 -4.045 1.00 31.42 C ATOM 192 C LEU A 12 10.057 1.030 -5.289 1.00 31.52 C ATOM 193 O LEU A 12 11.281 0.937 -5.201 1.00 5.23 O ATOM 194 CB LEU A 12 7.724 1.347 -4.441 1.00 64.21 C ATOM 195 CG LEU A 12 7.033 0.042 -4.839 1.00 63.04 C ATOM 196 CD1 LEU A 12 6.793 -0.829 -3.616 1.00 24.22 C ATOM 197 CD2 LEU A 12 5.722 0.330 -5.557 1.00 23.50 C ATOM 0 H LEU A 12 9.570 3.287 -3.846 1.00 3.14 H new ATOM 0 HA LEU A 12 9.325 0.367 -3.394 1.00 31.42 H new ATOM 0 HB2 LEU A 12 7.177 1.785 -3.606 1.00 64.21 H new ATOM 0 HB3 LEU A 12 7.646 2.045 -5.274 1.00 64.21 H new ATOM 0 HG LEU A 12 7.687 -0.499 -5.523 1.00 63.04 H new ATOM 0 HD11 LEU A 12 6.301 -1.753 -3.918 1.00 24.22 H new ATOM 0 HD12 LEU A 12 7.747 -1.064 -3.144 1.00 24.22 H new ATOM 0 HD13 LEU A 12 6.159 -0.295 -2.908 1.00 24.22 H new ATOM 0 HD21 LEU A 12 5.244 -0.610 -5.833 1.00 23.50 H new ATOM 0 HD22 LEU A 12 5.062 0.893 -4.897 1.00 23.50 H new ATOM 0 HD23 LEU A 12 5.920 0.914 -6.456 1.00 23.50 H new ATOM 209 N PHE A 13 9.408 0.967 -6.446 1.00 34.22 N ATOM 210 CA PHE A 13 10.112 0.779 -7.709 1.00 51.45 C ATOM 211 C PHE A 13 10.753 2.082 -8.174 1.00 1.14 C ATOM 212 O PHE A 13 11.863 2.422 -7.765 1.00 53.41 O ATOM 213 CB PHE A 13 9.152 0.258 -8.780 1.00 12.44 C ATOM 214 CG PHE A 13 8.795 -1.191 -8.614 1.00 43.55 C ATOM 215 CD1 PHE A 13 7.705 -1.567 -7.844 1.00 5.14 C ATOM 216 CD2 PHE A 13 9.551 -2.179 -9.226 1.00 52.21 C ATOM 217 CE1 PHE A 13 7.375 -2.900 -7.690 1.00 64.53 C ATOM 218 CE2 PHE A 13 9.224 -3.514 -9.074 1.00 23.32 C ATOM 219 CZ PHE A 13 8.136 -3.874 -8.305 1.00 73.45 C ATOM 0 H PHE A 13 8.395 1.043 -6.536 1.00 34.22 H new ATOM 0 HA PHE A 13 10.901 0.044 -7.550 1.00 51.45 H new ATOM 0 HB2 PHE A 13 8.239 0.853 -8.758 1.00 12.44 H new ATOM 0 HB3 PHE A 13 9.603 0.402 -9.762 1.00 12.44 H new ATOM 0 HD1 PHE A 13 7.107 -0.810 -7.359 1.00 5.14 H new ATOM 0 HD2 PHE A 13 10.404 -1.903 -9.828 1.00 52.21 H new ATOM 0 HE1 PHE A 13 6.522 -3.180 -7.089 1.00 64.53 H new ATOM 0 HE2 PHE A 13 9.820 -4.275 -9.557 1.00 23.32 H new ATOM 0 HZ PHE A 13 7.880 -4.916 -8.184 1.00 73.45 H new ATOM 229 N GLY A 14 10.045 2.810 -9.033 1.00 44.21 N ATOM 230 CA GLY A 14 10.561 4.067 -9.541 1.00 45.21 C ATOM 231 C GLY A 14 9.620 5.227 -9.281 1.00 54.34 C ATOM 232 O GLY A 14 9.784 6.309 -9.845 1.00 42.25 O ATOM 0 H GLY A 14 9.124 2.551 -9.386 1.00 44.21 H new ATOM 0 HA2 GLY A 14 11.525 4.274 -9.077 1.00 45.21 H new ATOM 0 HA3 GLY A 14 10.736 3.978 -10.613 1.00 45.21 H new ATOM 236 N LYS A 15 8.627 5.001 -8.427 1.00 64.22 N ATOM 237 CA LYS A 15 7.655 6.035 -8.093 1.00 53.11 C ATOM 238 C LYS A 15 7.875 6.552 -6.675 1.00 70.23 C ATOM 239 O LYS A 15 8.893 7.180 -6.384 1.00 60.31 O ATOM 240 CB LYS A 15 6.232 5.490 -8.232 1.00 5.52 C ATOM 241 CG LYS A 15 6.055 4.097 -7.653 1.00 73.11 C ATOM 242 CD LYS A 15 6.359 3.021 -8.683 1.00 3.13 C ATOM 243 CE LYS A 15 5.100 2.571 -9.407 1.00 55.22 C ATOM 244 NZ LYS A 15 5.358 2.288 -10.846 1.00 32.45 N1+ ATOM 0 H LYS A 15 8.474 4.110 -7.954 1.00 64.22 H new ATOM 0 HA LYS A 15 7.791 6.863 -8.788 1.00 53.11 H new ATOM 0 HB2 LYS A 15 5.541 6.171 -7.736 1.00 5.52 H new ATOM 0 HB3 LYS A 15 5.960 5.473 -9.287 1.00 5.52 H new ATOM 0 HG2 LYS A 15 6.712 3.974 -6.792 1.00 73.11 H new ATOM 0 HG3 LYS A 15 5.033 3.979 -7.293 1.00 73.11 H new ATOM 0 HD2 LYS A 15 7.080 3.402 -9.407 1.00 3.13 H new ATOM 0 HD3 LYS A 15 6.823 2.166 -8.191 1.00 3.13 H new ATOM 0 HE2 LYS A 15 4.705 1.676 -8.926 1.00 55.22 H new ATOM 0 HE3 LYS A 15 4.336 3.343 -9.320 1.00 55.22 H new ATOM 0 HZ1 LYS A 15 4.475 1.984 -11.304 1.00 32.45 H new ATOM 0 HZ2 LYS A 15 5.711 3.149 -11.311 1.00 32.45 H new ATOM 0 HZ3 LYS A 15 6.069 1.533 -10.929 1.00 32.45 H new ATOM 258 N GLY A 16 6.915 6.283 -5.796 1.00 33.32 N ATOM 259 CA GLY A 16 7.025 6.728 -4.419 1.00 71.11 C ATOM 260 C GLY A 16 6.972 5.578 -3.432 1.00 11.12 C ATOM 261 O GLY A 16 7.899 5.381 -2.648 1.00 50.22 O ATOM 0 H GLY A 16 6.063 5.765 -6.013 1.00 33.32 H new ATOM 0 HA2 GLY A 16 7.961 7.271 -4.290 1.00 71.11 H new ATOM 0 HA3 GLY A 16 6.218 7.427 -4.201 1.00 71.11 H new ATOM 265 N GLY A 17 5.883 4.817 -3.470 1.00 73.01 N ATOM 266 CA GLY A 17 5.732 3.691 -2.567 1.00 62.04 C ATOM 267 C GLY A 17 5.110 4.089 -1.244 1.00 62.53 C ATOM 268 O GLY A 17 3.971 3.728 -0.952 1.00 74.34 O ATOM 0 H GLY A 17 5.102 4.960 -4.110 1.00 73.01 H new ATOM 0 HA2 GLY A 17 5.113 2.929 -3.041 1.00 62.04 H new ATOM 0 HA3 GLY A 17 6.708 3.241 -2.385 1.00 62.04 H new