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 3.126 -1.664 -2.906 1.00 52.21 N ATOM 17 CA VAL A 2 4.036 -2.797 -3.032 1.00 41.41 C ATOM 18 C VAL A 2 5.293 -2.585 -2.196 1.00 64.11 C ATOM 19 O VAL A 2 6.132 -3.479 -2.080 1.00 73.31 O ATOM 20 CB VAL A 2 4.442 -3.030 -4.499 1.00 14.11 C ATOM 21 CG1 VAL A 2 5.209 -4.336 -4.639 1.00 2.32 C ATOM 22 CG2 VAL A 2 3.214 -3.025 -5.398 1.00 4.33 C ATOM 0 HA VAL A 2 3.503 -3.675 -2.667 1.00 41.41 H new ATOM 0 HB VAL A 2 5.097 -2.216 -4.811 1.00 14.11 H new ATOM 0 HG11 VAL A 2 5.488 -4.484 -5.682 1.00 2.32 H new ATOM 0 HG12 VAL A 2 6.109 -4.297 -4.025 1.00 2.32 H new ATOM 0 HG13 VAL A 2 4.581 -5.164 -4.310 1.00 2.32 H new ATOM 0 HG21 VAL A 2 3.519 -3.191 -6.431 1.00 4.33 H new ATOM 0 HG22 VAL A 2 2.533 -3.818 -5.089 1.00 4.33 H new ATOM 0 HG23 VAL A 2 2.709 -2.062 -5.319 1.00 4.33 H new ATOM 32 N ALA A 3 5.417 -1.397 -1.613 1.00 64.24 N ATOM 33 CA ALA A 3 6.572 -1.069 -0.785 1.00 33.40 C ATOM 34 C ALA A 3 6.679 -2.016 0.406 1.00 73.22 C ATOM 35 O ALA A 3 7.728 -2.109 1.044 1.00 14.21 O ATOM 36 CB ALA A 3 6.488 0.373 -0.309 1.00 54.51 C ATOM 0 H ALA A 3 4.732 -0.646 -1.699 1.00 64.24 H new ATOM 0 HA ALA A 3 7.469 -1.187 -1.392 1.00 33.40 H new ATOM 0 HB1 ALA A 3 7.357 0.604 0.308 1.00 54.51 H new ATOM 0 HB2 ALA A 3 6.467 1.040 -1.171 1.00 54.51 H new ATOM 0 HB3 ALA A 3 5.580 0.510 0.278 1.00 54.51 H new ATOM 42 N ARG A 4 5.589 -2.715 0.700 1.00 75.33 N ATOM 43 CA ARG A 4 5.560 -3.654 1.816 1.00 44.44 C ATOM 44 C ARG A 4 6.756 -4.600 1.760 1.00 35.21 C ATOM 45 O ARG A 4 7.711 -4.456 2.521 1.00 33.23 O ATOM 46 CB ARG A 4 4.258 -4.456 1.803 1.00 62.25 C ATOM 47 CG ARG A 4 3.102 -3.753 2.493 1.00 51.11 C ATOM 48 CD ARG A 4 3.321 -3.662 3.995 1.00 25.42 C ATOM 49 NE ARG A 4 2.081 -3.852 4.742 1.00 42.41 N ATOM 50 CZ ARG A 4 1.175 -2.894 4.918 1.00 64.44 C ATOM 51 NH1 ARG A 4 1.372 -1.690 4.401 1.00 3.44 N1+ ATOM 52 NH2 ARG A 4 0.072 -3.143 5.610 1.00 32.23 N1+ ATOM 0 H ARG A 4 4.713 -2.650 0.181 1.00 75.33 H new ATOM 0 HA ARG A 4 5.615 -3.082 2.742 1.00 44.44 H new ATOM 0 HB2 ARG A 4 3.980 -4.665 0.770 1.00 62.25 H new ATOM 0 HB3 ARG A 4 4.429 -5.417 2.288 1.00 62.25 H new ATOM 0 HG2 ARG A 4 2.986 -2.751 2.080 1.00 51.11 H new ATOM 0 HG3 ARG A 4 2.175 -4.291 2.291 1.00 51.11 H new ATOM 0 HD2 ARG A 4 4.048 -4.415 4.301 1.00 25.42 H new ATOM 0 HD3 ARG A 4 3.747 -2.689 4.241 1.00 25.42 H new ATOM 0 HE ARG A 4 1.900 -4.769 5.151 1.00 42.41 H new ATOM 0 HH11 ARG A 4 2.219 -1.497 3.867 1.00 3.44 H new ATOM 0 HH12 ARG A 4 0.676 -0.957 4.537 1.00 3.44 H new ATOM 0 HH21 ARG A 4 -0.082 -4.069 6.008 1.00 32.23 H new ATOM 0 HH22 ARG A 4 -0.622 -2.408 5.745 1.00 32.23 H new ATOM 66 N GLY A 5 6.693 -5.571 0.854 1.00 52.13 N ATOM 67 CA GLY A 5 7.776 -6.529 0.716 1.00 13.54 C ATOM 68 C GLY A 5 8.365 -6.539 -0.680 1.00 62.31 C ATOM 69 O GLY A 5 8.339 -7.562 -1.364 1.00 40.01 O ATOM 0 H GLY A 5 5.912 -5.712 0.213 1.00 52.13 H new ATOM 0 HA2 GLY A 5 8.560 -6.293 1.436 1.00 13.54 H new ATOM 0 HA3 GLY A 5 7.409 -7.526 0.959 1.00 13.54 H new ATOM 73 N TRP A 6 8.898 -5.399 -1.104 1.00 13.12 N ATOM 74 CA TRP A 6 9.496 -5.281 -2.430 1.00 4.05 C ATOM 75 C TRP A 6 10.964 -4.883 -2.330 1.00 60.55 C ATOM 76 O TRP A 6 11.855 -5.678 -2.632 1.00 61.12 O ATOM 77 CB TRP A 6 8.732 -4.254 -3.266 1.00 41.03 C ATOM 78 CG TRP A 6 9.436 -3.879 -4.535 1.00 43.25 C ATOM 79 CD1 TRP A 6 9.546 -2.629 -5.073 1.00 62.23 C ATOM 80 CD2 TRP A 6 10.127 -4.763 -5.425 1.00 51.14 C ATOM 81 NE1 TRP A 6 10.264 -2.682 -6.244 1.00 32.02 N ATOM 82 CE2 TRP A 6 10.631 -3.980 -6.482 1.00 5.32 C ATOM 83 CE3 TRP A 6 10.369 -6.139 -5.432 1.00 31.41 C ATOM 84 CZ2 TRP A 6 11.363 -4.530 -7.532 1.00 11.44 C ATOM 85 CZ3 TRP A 6 11.094 -6.683 -6.474 1.00 71.05 C ATOM 86 CH2 TRP A 6 11.584 -5.880 -7.512 1.00 43.24 C ATOM 0 H TRP A 6 8.929 -4.543 -0.550 1.00 13.12 H new ATOM 0 HA TRP A 6 9.435 -6.254 -2.918 1.00 4.05 H new ATOM 0 HB2 TRP A 6 7.748 -4.654 -3.510 1.00 41.03 H new ATOM 0 HB3 TRP A 6 8.572 -3.356 -2.669 1.00 41.03 H new ATOM 0 HD1 TRP A 6 9.130 -1.730 -4.642 1.00 62.23 H new ATOM 0 HE1 TRP A 6 10.487 -1.884 -6.839 1.00 32.02 H new ATOM 0 HE3 TRP A 6 9.996 -6.766 -4.636 1.00 31.41 H new ATOM 0 HZ2 TRP A 6 11.742 -3.913 -8.333 1.00 11.44 H new ATOM 0 HZ3 TRP A 6 11.286 -7.746 -6.489 1.00 71.05 H new ATOM 0 HH2 TRP A 6 12.148 -6.336 -8.313 1.00 43.24 H new ATOM 97 N LYS A 7 11.211 -3.649 -1.905 1.00 41.00 N ATOM 98 CA LYS A 7 12.573 -3.145 -1.765 1.00 20.04 C ATOM 99 C LYS A 7 12.904 -2.876 -0.300 1.00 41.33 C ATOM 100 O LYS A 7 13.470 -3.728 0.385 1.00 73.22 O ATOM 101 CB LYS A 7 12.752 -1.865 -2.584 1.00 3.31 C ATOM 102 CG LYS A 7 12.941 -2.115 -4.070 1.00 2.14 C ATOM 103 CD LYS A 7 14.044 -3.128 -4.328 1.00 52.53 C ATOM 104 CE LYS A 7 14.480 -3.117 -5.786 1.00 53.22 C ATOM 105 NZ LYS A 7 15.692 -3.951 -6.009 1.00 24.30 N1+ ATOM 0 H LYS A 7 10.486 -2.978 -1.651 1.00 41.00 H new ATOM 0 HA LYS A 7 13.257 -3.906 -2.140 1.00 20.04 H new ATOM 0 HB2 LYS A 7 11.881 -1.226 -2.440 1.00 3.31 H new ATOM 0 HB3 LYS A 7 13.615 -1.318 -2.204 1.00 3.31 H new ATOM 0 HG2 LYS A 7 12.007 -2.475 -4.501 1.00 2.14 H new ATOM 0 HG3 LYS A 7 13.183 -1.177 -4.570 1.00 2.14 H new ATOM 0 HD2 LYS A 7 14.899 -2.907 -3.690 1.00 52.53 H new ATOM 0 HD3 LYS A 7 13.695 -4.125 -4.059 1.00 52.53 H new ATOM 0 HE2 LYS A 7 13.666 -3.485 -6.411 1.00 53.22 H new ATOM 0 HE3 LYS A 7 14.682 -2.092 -6.097 1.00 53.22 H new ATOM 0 HZ1 LYS A 7 15.957 -3.917 -7.014 1.00 24.30 H new ATOM 0 HZ2 LYS A 7 16.476 -3.585 -5.432 1.00 24.30 H new ATOM 0 HZ3 LYS A 7 15.492 -4.935 -5.737 1.00 24.30 H new ATOM 119 N ARG A 8 12.549 -1.686 0.173 1.00 12.51 N ATOM 120 CA ARG A 8 12.809 -1.305 1.556 1.00 64.42 C ATOM 121 C ARG A 8 11.506 -1.185 2.341 1.00 22.43 C ATOM 122 O ARG A 8 10.836 -2.183 2.607 1.00 14.32 O ATOM 123 CB ARG A 8 13.572 0.020 1.607 1.00 1.52 C ATOM 124 CG ARG A 8 14.990 -0.072 1.068 1.00 70.11 C ATOM 125 CD ARG A 8 15.244 0.967 -0.014 1.00 14.05 C ATOM 126 NE ARG A 8 15.876 2.171 0.520 1.00 73.42 N ATOM 127 CZ ARG A 8 16.209 3.217 -0.226 1.00 64.43 C ATOM 128 NH1 ARG A 8 15.971 3.209 -1.530 1.00 72.14 N1+ ATOM 129 NH2 ARG A 8 16.781 4.276 0.332 1.00 42.53 N1+ ATOM 0 H ARG A 8 12.081 -0.969 -0.381 1.00 12.51 H new ATOM 0 HA ARG A 8 13.418 -2.085 2.013 1.00 64.42 H new ATOM 0 HB2 ARG A 8 13.023 0.768 1.035 1.00 1.52 H new ATOM 0 HB3 ARG A 8 13.607 0.370 2.639 1.00 1.52 H new ATOM 0 HG2 ARG A 8 15.700 0.069 1.883 1.00 70.11 H new ATOM 0 HG3 ARG A 8 15.163 -1.069 0.664 1.00 70.11 H new ATOM 0 HD2 ARG A 8 15.880 0.537 -0.788 1.00 14.05 H new ATOM 0 HD3 ARG A 8 14.300 1.234 -0.489 1.00 14.05 H new ATOM 0 HE ARG A 8 16.072 2.210 1.520 1.00 73.42 H new ATOM 0 HH11 ARG A 8 15.531 2.397 -1.963 1.00 72.14 H new ATOM 0 HH12 ARG A 8 16.228 4.015 -2.100 1.00 72.14 H new ATOM 0 HH21 ARG A 8 16.965 4.287 1.335 1.00 42.53 H new ATOM 0 HH22 ARG A 8 17.037 5.079 -0.242 1.00 42.53 H new ATOM 143 N LYS A 9 11.155 0.042 2.710 1.00 60.12 N ATOM 144 CA LYS A 9 9.933 0.293 3.464 1.00 11.34 C ATOM 145 C LYS A 9 9.012 1.244 2.706 1.00 3.32 C ATOM 146 O LYS A 9 8.046 0.816 2.073 1.00 24.32 O ATOM 147 CB LYS A 9 10.268 0.878 4.838 1.00 42.43 C ATOM 148 CG LYS A 9 11.609 1.588 4.886 1.00 44.40 C ATOM 149 CD LYS A 9 11.642 2.646 5.977 1.00 22.41 C ATOM 150 CE LYS A 9 11.463 2.029 7.356 1.00 31.31 C ATOM 151 NZ LYS A 9 12.437 2.576 8.340 1.00 11.40 N1+ ATOM 0 H LYS A 9 11.700 0.878 2.499 1.00 60.12 H new ATOM 0 HA LYS A 9 9.416 -0.657 3.597 1.00 11.34 H new ATOM 0 HB2 LYS A 9 9.485 1.579 5.126 1.00 42.43 H new ATOM 0 HB3 LYS A 9 10.265 0.076 5.576 1.00 42.43 H new ATOM 0 HG2 LYS A 9 12.401 0.860 5.060 1.00 44.40 H new ATOM 0 HG3 LYS A 9 11.810 2.053 3.921 1.00 44.40 H new ATOM 0 HD2 LYS A 9 12.590 3.182 5.937 1.00 22.41 H new ATOM 0 HD3 LYS A 9 10.854 3.378 5.800 1.00 22.41 H new ATOM 0 HE2 LYS A 9 10.448 2.215 7.708 1.00 31.31 H new ATOM 0 HE3 LYS A 9 11.584 0.948 7.288 1.00 31.31 H new ATOM 0 HZ1 LYS A 9 12.282 2.130 9.267 1.00 11.40 H new ATOM 0 HZ2 LYS A 9 13.405 2.376 8.018 1.00 11.40 H new ATOM 0 HZ3 LYS A 9 12.305 3.604 8.424 1.00 11.40 H new ATOM 165 N CYS A 10 9.317 2.536 2.775 1.00 74.42 N ATOM 166 CA CYS A 10 8.516 3.548 2.094 1.00 64.23 C ATOM 167 C CYS A 10 8.629 3.401 0.579 1.00 3.02 C ATOM 168 O CYS A 10 7.653 3.120 -0.115 1.00 53.35 O ATOM 169 CB CYS A 10 8.960 4.949 2.517 1.00 24.23 C ATOM 170 SG CYS A 10 7.798 5.790 3.617 1.00 63.04 S ATOM 0 H CYS A 10 10.112 2.907 3.295 1.00 74.42 H new ATOM 0 HA CYS A 10 7.474 3.404 2.379 1.00 64.23 H new ATOM 0 HB2 CYS A 10 9.927 4.877 3.014 1.00 24.23 H new ATOM 0 HB3 CYS A 10 9.104 5.558 1.624 1.00 24.23 H new ATOM 0 HG CYS A 10 8.262 6.966 3.921 1.00 63.04 H new ATOM 176 N PRO A 11 9.847 3.598 0.055 1.00 43.24 N ATOM 177 CA PRO A 11 10.116 3.495 -1.383 1.00 52.02 C ATOM 178 C PRO A 11 10.023 2.059 -1.888 1.00 72.45 C ATOM 179 O PRO A 11 10.482 1.126 -1.228 1.00 0.10 O ATOM 180 CB PRO A 11 11.549 4.016 -1.514 1.00 64.13 C ATOM 181 CG PRO A 11 12.165 3.772 -0.180 1.00 53.23 C ATOM 182 CD PRO A 11 11.056 3.936 0.824 1.00 42.45 C ATOM 0 HA PRO A 11 9.390 4.052 -1.975 1.00 52.02 H new ATOM 0 HB2 PRO A 11 12.090 3.492 -2.302 1.00 64.13 H new ATOM 0 HB3 PRO A 11 11.563 5.076 -1.769 1.00 64.13 H new ATOM 0 HG2 PRO A 11 12.596 2.772 -0.126 1.00 53.23 H new ATOM 0 HG3 PRO A 11 12.973 4.478 0.012 1.00 53.23 H new ATOM 0 HD2 PRO A 11 11.187 3.273 1.679 1.00 42.45 H new ATOM 0 HD3 PRO A 11 11.013 4.953 1.213 1.00 42.45 H new ATOM 190 N LEU A 12 9.426 1.887 -3.063 1.00 13.31 N ATOM 191 CA LEU A 12 9.273 0.564 -3.657 1.00 43.01 C ATOM 192 C LEU A 12 10.097 0.443 -4.935 1.00 22.10 C ATOM 193 O LEU A 12 11.276 0.089 -4.894 1.00 51.54 O ATOM 194 CB LEU A 12 7.799 0.286 -3.959 1.00 45.43 C ATOM 195 CG LEU A 12 6.944 1.505 -4.310 1.00 22.52 C ATOM 196 CD1 LEU A 12 5.740 1.091 -5.141 1.00 23.21 C ATOM 197 CD2 LEU A 12 6.500 2.225 -3.045 1.00 71.01 C ATOM 0 H LEU A 12 9.040 2.648 -3.623 1.00 13.31 H new ATOM 0 HA LEU A 12 9.636 -0.173 -2.941 1.00 43.01 H new ATOM 0 HB2 LEU A 12 7.746 -0.421 -4.787 1.00 45.43 H new ATOM 0 HB3 LEU A 12 7.357 -0.205 -3.092 1.00 45.43 H new ATOM 0 HG LEU A 12 7.549 2.192 -4.902 1.00 22.52 H new ATOM 0 HD11 LEU A 12 5.144 1.971 -5.381 1.00 23.21 H new ATOM 0 HD12 LEU A 12 6.079 0.620 -6.064 1.00 23.21 H new ATOM 0 HD13 LEU A 12 5.133 0.385 -4.575 1.00 23.21 H new ATOM 0 HD21 LEU A 12 5.893 3.090 -3.313 1.00 71.01 H new ATOM 0 HD22 LEU A 12 5.912 1.546 -2.427 1.00 71.01 H new ATOM 0 HD23 LEU A 12 7.377 2.556 -2.488 1.00 71.01 H new ATOM 209 N PHE A 13 9.470 0.739 -6.068 1.00 53.24 N ATOM 210 CA PHE A 13 10.145 0.665 -7.358 1.00 62.41 C ATOM 211 C PHE A 13 10.773 2.007 -7.722 1.00 54.34 C ATOM 212 O PHE A 13 11.877 2.327 -7.284 1.00 0.50 O ATOM 213 CB PHE A 13 9.161 0.237 -8.450 1.00 4.43 C ATOM 214 CG PHE A 13 8.570 -1.125 -8.223 1.00 41.22 C ATOM 215 CD1 PHE A 13 7.608 -1.323 -7.246 1.00 61.43 C ATOM 216 CD2 PHE A 13 8.977 -2.207 -8.987 1.00 23.32 C ATOM 217 CE1 PHE A 13 7.062 -2.576 -7.035 1.00 53.33 C ATOM 218 CE2 PHE A 13 8.434 -3.461 -8.780 1.00 64.14 C ATOM 219 CZ PHE A 13 7.477 -3.646 -7.803 1.00 52.12 C ATOM 0 H PHE A 13 8.495 1.033 -6.119 1.00 53.24 H new ATOM 0 HA PHE A 13 10.938 -0.079 -7.281 1.00 62.41 H new ATOM 0 HB2 PHE A 13 8.355 0.969 -8.509 1.00 4.43 H new ATOM 0 HB3 PHE A 13 9.672 0.247 -9.413 1.00 4.43 H new ATOM 0 HD1 PHE A 13 7.281 -0.489 -6.642 1.00 61.43 H new ATOM 0 HD2 PHE A 13 9.726 -2.069 -9.752 1.00 23.32 H new ATOM 0 HE1 PHE A 13 6.312 -2.717 -6.271 1.00 53.33 H new ATOM 0 HE2 PHE A 13 8.759 -4.296 -9.383 1.00 64.14 H new ATOM 0 HZ PHE A 13 7.053 -4.626 -7.639 1.00 52.12 H new ATOM 229 N GLY A 14 10.060 2.789 -8.528 1.00 22.21 N ATOM 230 CA GLY A 14 10.563 4.086 -8.938 1.00 11.43 C ATOM 231 C GLY A 14 9.606 5.212 -8.598 1.00 52.23 C ATOM 232 O GLY A 14 9.993 6.381 -8.575 1.00 61.23 O ATOM 0 H GLY A 14 9.143 2.547 -8.904 1.00 22.21 H new ATOM 0 HA2 GLY A 14 11.522 4.270 -8.454 1.00 11.43 H new ATOM 0 HA3 GLY A 14 10.744 4.079 -10.013 1.00 11.43 H new ATOM 236 N LYS A 15 8.351 4.862 -8.336 1.00 72.11 N ATOM 237 CA LYS A 15 7.335 5.850 -7.998 1.00 11.35 C ATOM 238 C LYS A 15 7.635 6.499 -6.650 1.00 2.21 C ATOM 239 O LYS A 15 8.698 7.088 -6.456 1.00 73.43 O ATOM 240 CB LYS A 15 5.951 5.199 -7.964 1.00 72.52 C ATOM 241 CG LYS A 15 5.910 3.897 -7.182 1.00 13.22 C ATOM 242 CD LYS A 15 5.884 2.691 -8.106 1.00 41.45 C ATOM 243 CE LYS A 15 4.516 2.027 -8.117 1.00 61.03 C ATOM 244 NZ LYS A 15 4.114 1.608 -9.488 1.00 30.22 N1+ ATOM 0 H LYS A 15 8.014 3.900 -8.352 1.00 72.11 H new ATOM 0 HA LYS A 15 7.347 6.623 -8.766 1.00 11.35 H new ATOM 0 HB2 LYS A 15 5.240 5.899 -7.525 1.00 72.52 H new ATOM 0 HB3 LYS A 15 5.623 5.010 -8.986 1.00 72.52 H new ATOM 0 HG2 LYS A 15 6.780 3.837 -6.528 1.00 13.22 H new ATOM 0 HG3 LYS A 15 5.028 3.884 -6.541 1.00 13.22 H new ATOM 0 HD2 LYS A 15 6.148 3.000 -9.117 1.00 41.45 H new ATOM 0 HD3 LYS A 15 6.637 1.970 -7.787 1.00 41.45 H new ATOM 0 HE2 LYS A 15 4.529 1.157 -7.461 1.00 61.03 H new ATOM 0 HE3 LYS A 15 3.774 2.717 -7.716 1.00 61.03 H new ATOM 0 HZ1 LYS A 15 3.176 1.160 -9.453 1.00 30.22 H new ATOM 0 HZ2 LYS A 15 4.076 2.442 -10.109 1.00 30.22 H new ATOM 0 HZ3 LYS A 15 4.808 0.930 -9.861 1.00 30.22 H new ATOM 258 N GLY A 16 6.691 6.387 -5.720 1.00 23.41 N ATOM 259 CA GLY A 16 6.876 6.966 -4.402 1.00 32.33 C ATOM 260 C GLY A 16 6.766 5.936 -3.295 1.00 61.33 C ATOM 261 O GLY A 16 7.723 5.217 -3.010 1.00 34.42 O ATOM 0 H GLY A 16 5.802 5.906 -5.856 1.00 23.41 H new ATOM 0 HA2 GLY A 16 7.854 7.444 -4.353 1.00 32.33 H new ATOM 0 HA3 GLY A 16 6.131 7.746 -4.244 1.00 32.33 H new ATOM 265 N GLY A 17 5.596 5.865 -2.668 1.00 52.45 N ATOM 266 CA GLY A 17 5.386 4.914 -1.593 1.00 4.01 C ATOM 267 C GLY A 17 4.480 5.457 -0.506 1.00 3.23 C ATOM 268 O GLY A 17 3.261 5.506 -0.673 1.00 0.30 O ATOM 0 H GLY A 17 4.789 6.450 -2.886 1.00 52.45 H new ATOM 0 HA2 GLY A 17 4.952 4.000 -2.000 1.00 4.01 H new ATOM 0 HA3 GLY A 17 6.348 4.644 -1.158 1.00 4.01 H new