USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=3 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+ -163:sc= -0.0985 (180deg=-0.801) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.00147) USER MOD Single : A 9 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 3.240 -2.010 -3.629 1.00 15.02 N ATOM 2 CA VAL A 1 2.948 -0.982 -2.637 1.00 40.53 C ATOM 3 C VAL A 1 3.878 0.216 -2.798 1.00 30.23 C ATOM 4 O VAL A 1 3.504 1.349 -2.498 1.00 4.32 O ATOM 5 CB VAL A 1 3.079 -1.531 -1.204 1.00 55.41 C ATOM 6 CG1 VAL A 1 2.763 -0.446 -0.186 1.00 10.33 C ATOM 7 CG2 VAL A 1 2.170 -2.735 -1.011 1.00 20.32 C ATOM 0 H1 VAL A 1 2.437 -2.668 -3.694 1.00 15.02 H new ATOM 0 H2 VAL A 1 3.397 -1.564 -4.555 1.00 15.02 H new ATOM 0 H3 VAL A 1 4.094 -2.532 -3.347 1.00 15.02 H new ATOM 0 HA VAL A 1 1.919 -0.665 -2.803 1.00 40.53 H new ATOM 0 HB VAL A 1 4.109 -1.853 -1.049 1.00 55.41 H new ATOM 0 HG11 VAL A 1 2.861 -0.852 0.821 1.00 10.33 H new ATOM 0 HG12 VAL A 1 3.458 0.384 -0.311 1.00 10.33 H new ATOM 0 HG13 VAL A 1 1.743 -0.091 -0.337 1.00 10.33 H new ATOM 0 HG21 VAL A 1 2.275 -3.111 0.007 1.00 20.32 H new ATOM 0 HG22 VAL A 1 1.135 -2.441 -1.184 1.00 20.32 H new ATOM 0 HG23 VAL A 1 2.448 -3.518 -1.717 1.00 20.32 H new ATOM 17 N ALA A 2 5.091 -0.044 -3.273 1.00 45.03 N ATOM 18 CA ALA A 2 6.075 1.013 -3.476 1.00 73.34 C ATOM 19 C ALA A 2 6.282 1.292 -4.961 1.00 53.11 C ATOM 20 O ALA A 2 7.389 1.152 -5.480 1.00 61.53 O ATOM 21 CB ALA A 2 7.395 0.639 -2.819 1.00 32.33 C ATOM 0 H ALA A 2 5.417 -0.977 -3.525 1.00 45.03 H new ATOM 0 HA ALA A 2 5.695 1.923 -3.011 1.00 73.34 H new ATOM 0 HB1 ALA A 2 8.120 1.437 -2.979 1.00 32.33 H new ATOM 0 HB2 ALA A 2 7.242 0.497 -1.749 1.00 32.33 H new ATOM 0 HB3 ALA A 2 7.771 -0.285 -3.258 1.00 32.33 H new ATOM 27 N ARG A 3 5.209 1.688 -5.639 1.00 63.52 N ATOM 28 CA ARG A 3 5.274 1.985 -7.065 1.00 74.41 C ATOM 29 C ARG A 3 5.716 3.426 -7.301 1.00 35.03 C ATOM 30 O ARG A 3 6.310 3.743 -8.330 1.00 1.41 O ATOM 31 CB ARG A 3 3.912 1.744 -7.720 1.00 21.22 C ATOM 32 CG ARG A 3 3.507 0.280 -7.762 1.00 32.54 C ATOM 33 CD ARG A 3 2.027 0.102 -7.461 1.00 54.43 C ATOM 34 NE ARG A 3 1.232 -0.019 -8.680 1.00 75.13 N ATOM 35 CZ ARG A 3 -0.055 -0.350 -8.689 1.00 10.43 C ATOM 36 NH1 ARG A 3 -0.689 -0.590 -7.549 1.00 44.21 N ATOM 37 NH2 ARG A 3 -0.711 -0.440 -9.839 1.00 4.32 N ATOM 0 H ARG A 3 4.285 1.810 -5.224 1.00 63.52 H new ATOM 0 HA ARG A 3 6.010 1.319 -7.516 1.00 74.41 H new ATOM 0 HB2 ARG A 3 3.153 2.307 -7.177 1.00 21.22 H new ATOM 0 HB3 ARG A 3 3.933 2.136 -8.737 1.00 21.22 H new ATOM 0 HG2 ARG A 3 3.731 -0.133 -8.746 1.00 32.54 H new ATOM 0 HG3 ARG A 3 4.097 -0.283 -7.038 1.00 32.54 H new ATOM 0 HD2 ARG A 3 1.886 -0.787 -6.847 1.00 54.43 H new ATOM 0 HD3 ARG A 3 1.671 0.952 -6.878 1.00 54.43 H new ATOM 0 HE ARG A 3 1.690 0.160 -9.574 1.00 75.13 H new ATOM 0 HH11 ARG A 3 -0.189 -0.521 -6.663 1.00 44.21 H new ATOM 0 HH12 ARG A 3 -1.677 -0.844 -7.558 1.00 44.21 H new ATOM 0 HH21 ARG A 3 -0.227 -0.255 -10.718 1.00 4.32 H new ATOM 0 HH22 ARG A 3 -1.699 -0.694 -9.844 1.00 4.32 H new ATOM 51 N GLY A 4 5.420 4.295 -6.339 1.00 13.20 N ATOM 52 CA GLY A 4 5.793 5.692 -6.461 1.00 41.21 C ATOM 53 C GLY A 4 6.944 6.067 -5.548 1.00 72.23 C ATOM 54 O GLY A 4 7.023 7.199 -5.072 1.00 3.02 O ATOM 0 H GLY A 4 4.929 4.056 -5.478 1.00 13.20 H new ATOM 0 HA2 GLY A 4 6.070 5.902 -7.494 1.00 41.21 H new ATOM 0 HA3 GLY A 4 4.931 6.317 -6.229 1.00 41.21 H new ATOM 58 N TRP A 5 7.836 5.114 -5.303 1.00 11.21 N ATOM 59 CA TRP A 5 8.987 5.350 -4.439 1.00 23.10 C ATOM 60 C TRP A 5 10.155 5.926 -5.233 1.00 33.21 C ATOM 61 O TRP A 5 10.990 6.650 -4.691 1.00 62.20 O ATOM 62 CB TRP A 5 9.412 4.050 -3.755 1.00 31.44 C ATOM 63 CG TRP A 5 9.807 4.235 -2.321 1.00 31.43 C ATOM 64 CD1 TRP A 5 11.025 3.967 -1.765 1.00 65.02 C ATOM 65 CD2 TRP A 5 8.980 4.726 -1.260 1.00 74.24 C ATOM 66 NE1 TRP A 5 11.005 4.262 -0.423 1.00 45.23 N ATOM 67 CE2 TRP A 5 9.762 4.730 -0.089 1.00 42.22 C ATOM 68 CE3 TRP A 5 7.655 5.164 -1.187 1.00 12.33 C ATOM 69 CZ2 TRP A 5 9.262 5.155 1.139 1.00 75.43 C ATOM 70 CZ3 TRP A 5 7.159 5.585 0.033 1.00 63.13 C ATOM 71 CH2 TRP A 5 7.961 5.579 1.182 1.00 61.52 C ATOM 0 H TRP A 5 7.785 4.172 -5.690 1.00 11.21 H new ATOM 0 HA TRP A 5 8.696 6.075 -3.678 1.00 23.10 H new ATOM 0 HB2 TRP A 5 8.592 3.334 -3.809 1.00 31.44 H new ATOM 0 HB3 TRP A 5 10.249 3.617 -4.302 1.00 31.44 H new ATOM 0 HD1 TRP A 5 11.879 3.580 -2.301 1.00 65.02 H new ATOM 0 HE1 TRP A 5 11.789 4.150 0.220 1.00 45.23 H new ATOM 0 HE3 TRP A 5 7.030 5.173 -2.068 1.00 12.33 H new ATOM 0 HZ2 TRP A 5 9.878 5.150 2.026 1.00 75.43 H new ATOM 0 HZ3 TRP A 5 6.136 5.924 0.102 1.00 63.13 H new ATOM 0 HH2 TRP A 5 7.545 5.915 2.120 1.00 61.52 H new ATOM 82 N LYS A 6 10.207 5.600 -6.520 1.00 40.40 N ATOM 83 CA LYS A 6 11.271 6.086 -7.390 1.00 4.41 C ATOM 84 C LYS A 6 10.998 7.519 -7.835 1.00 43.54 C ATOM 85 O LYS A 6 11.923 8.270 -8.147 1.00 25.42 O ATOM 86 CB LYS A 6 11.412 5.179 -8.614 1.00 24.31 C ATOM 87 CG LYS A 6 11.510 3.703 -8.269 1.00 25.24 C ATOM 88 CD LYS A 6 10.406 2.900 -8.935 1.00 30.42 C ATOM 89 CE LYS A 6 10.109 1.619 -8.170 1.00 23.20 C ATOM 90 NZ LYS A 6 10.654 0.419 -8.864 1.00 40.34 N ATOM 0 H LYS A 6 9.524 5.001 -6.984 1.00 40.40 H new ATOM 0 HA LYS A 6 12.203 6.071 -6.825 1.00 4.41 H new ATOM 0 HB2 LYS A 6 10.556 5.334 -9.271 1.00 24.31 H new ATOM 0 HB3 LYS A 6 12.300 5.473 -9.173 1.00 24.31 H new ATOM 0 HG2 LYS A 6 12.481 3.319 -8.583 1.00 25.24 H new ATOM 0 HG3 LYS A 6 11.452 3.577 -7.188 1.00 25.24 H new ATOM 0 HD2 LYS A 6 9.502 3.505 -8.998 1.00 30.42 H new ATOM 0 HD3 LYS A 6 10.698 2.656 -9.956 1.00 30.42 H new ATOM 0 HE2 LYS A 6 10.537 1.686 -7.170 1.00 23.20 H new ATOM 0 HE3 LYS A 6 9.031 1.510 -8.049 1.00 23.20 H new ATOM 0 HZ1 LYS A 6 10.431 -0.433 -8.311 1.00 40.34 H new ATOM 0 HZ2 LYS A 6 10.227 0.340 -9.809 1.00 40.34 H new ATOM 0 HZ3 LYS A 6 11.686 0.511 -8.957 1.00 40.34 H new ATOM 104 N ARG A 7 9.723 7.893 -7.862 1.00 2.20 N ATOM 105 CA ARG A 7 9.329 9.237 -8.269 1.00 21.50 C ATOM 106 C ARG A 7 10.066 10.291 -7.448 1.00 52.35 C ATOM 107 O ARG A 7 10.366 11.379 -7.941 1.00 13.10 O ATOM 108 CB ARG A 7 7.818 9.417 -8.113 1.00 1.13 C ATOM 109 CG ARG A 7 7.001 8.349 -8.821 1.00 14.03 C ATOM 110 CD ARG A 7 7.298 8.317 -10.312 1.00 14.32 C ATOM 111 NE ARG A 7 6.871 9.543 -10.981 1.00 53.11 N ATOM 112 CZ ARG A 7 6.878 9.701 -12.300 1.00 73.10 C ATOM 113 NH1 ARG A 7 7.287 8.715 -13.087 1.00 10.32 N ATOM 114 NH2 ARG A 7 6.474 10.846 -12.835 1.00 1.45 N ATOM 0 H ARG A 7 8.945 7.285 -7.607 1.00 2.20 H new ATOM 0 HA ARG A 7 9.597 9.366 -9.318 1.00 21.50 H new ATOM 0 HB2 ARG A 7 7.568 9.410 -7.052 1.00 1.13 H new ATOM 0 HB3 ARG A 7 7.535 10.396 -8.501 1.00 1.13 H new ATOM 0 HG2 ARG A 7 7.219 7.374 -8.385 1.00 14.03 H new ATOM 0 HG3 ARG A 7 5.939 8.538 -8.664 1.00 14.03 H new ATOM 0 HD2 ARG A 7 8.368 8.174 -10.466 1.00 14.32 H new ATOM 0 HD3 ARG A 7 6.794 7.463 -10.764 1.00 14.32 H new ATOM 0 HE ARG A 7 6.550 10.320 -10.404 1.00 53.11 H new ATOM 0 HH11 ARG A 7 7.597 7.833 -12.680 1.00 10.32 H new ATOM 0 HH12 ARG A 7 7.291 8.839 -14.099 1.00 10.32 H new ATOM 0 HH21 ARG A 7 6.157 11.606 -12.233 1.00 1.45 H new ATOM 0 HH22 ARG A 7 6.480 10.966 -13.848 1.00 1.45 H new ATOM 128 N LYS A 8 10.354 9.962 -6.194 1.00 1.31 N ATOM 129 CA LYS A 8 11.056 10.879 -5.304 1.00 1.41 C ATOM 130 C LYS A 8 12.422 10.322 -4.915 1.00 74.00 C ATOM 131 O LYS A 8 13.372 11.076 -4.700 1.00 33.45 O ATOM 132 CB LYS A 8 10.223 11.140 -4.047 1.00 2.52 C ATOM 133 CG LYS A 8 8.883 11.796 -4.331 1.00 12.04 C ATOM 134 CD LYS A 8 7.726 10.915 -3.888 1.00 44.12 C ATOM 135 CE LYS A 8 7.178 11.351 -2.538 1.00 44.20 C ATOM 136 NZ LYS A 8 8.168 11.145 -1.445 1.00 3.12 N ATOM 0 H LYS A 8 10.112 9.066 -5.770 1.00 1.31 H new ATOM 0 HA LYS A 8 11.205 11.819 -5.836 1.00 1.41 H new ATOM 0 HB2 LYS A 8 10.053 10.195 -3.531 1.00 2.52 H new ATOM 0 HB3 LYS A 8 10.793 11.776 -3.369 1.00 2.52 H new ATOM 0 HG2 LYS A 8 8.830 12.755 -3.815 1.00 12.04 H new ATOM 0 HG3 LYS A 8 8.797 12.002 -5.398 1.00 12.04 H new ATOM 0 HD2 LYS A 8 6.932 10.953 -4.634 1.00 44.12 H new ATOM 0 HD3 LYS A 8 8.058 9.879 -3.829 1.00 44.12 H new ATOM 0 HE2 LYS A 8 6.899 12.404 -2.582 1.00 44.20 H new ATOM 0 HE3 LYS A 8 6.270 10.790 -2.316 1.00 44.20 H new ATOM 0 HZ1 LYS A 8 7.751 11.438 -0.539 1.00 3.12 H new ATOM 0 HZ2 LYS A 8 8.428 10.139 -1.397 1.00 3.12 H new ATOM 0 HZ3 LYS A 8 9.018 11.713 -1.635 1.00 3.12 H new ATOM 150 N CYS A 9 12.513 9.000 -4.829 1.00 32.44 N ATOM 151 CA CYS A 9 13.763 8.341 -4.466 1.00 41.44 C ATOM 152 C CYS A 9 14.244 7.431 -5.591 1.00 72.43 C ATOM 153 O CYS A 9 14.169 6.205 -5.505 1.00 64.34 O ATOM 154 CB CYS A 9 13.584 7.533 -3.181 1.00 1.15 C ATOM 155 SG CYS A 9 14.004 8.440 -1.674 1.00 2.22 S ATOM 0 H CYS A 9 11.736 8.363 -5.006 1.00 32.44 H new ATOM 0 HA CYS A 9 14.516 9.111 -4.299 1.00 41.44 H new ATOM 0 HB2 CYS A 9 12.548 7.200 -3.115 1.00 1.15 H new ATOM 0 HB3 CYS A 9 14.203 6.638 -3.238 1.00 1.15 H new ATOM 0 HG CYS A 9 13.818 7.674 -0.640 1.00 2.22 H new ATOM 161 N PRO A 10 14.748 8.042 -6.674 1.00 14.04 N ATOM 162 CA PRO A 10 15.249 7.305 -7.837 1.00 44.23 C ATOM 163 C PRO A 10 16.544 6.558 -7.536 1.00 72.41 C ATOM 164 O PRO A 10 16.906 5.614 -8.241 1.00 4.44 O ATOM 165 CB PRO A 10 15.495 8.404 -8.874 1.00 5.31 C ATOM 166 CG PRO A 10 15.726 9.638 -8.071 1.00 31.32 C ATOM 167 CD PRO A 10 14.867 9.500 -6.844 1.00 71.24 C ATOM 0 HA PRO A 10 14.548 6.538 -8.166 1.00 44.23 H new ATOM 0 HB2 PRO A 10 16.357 8.172 -9.500 1.00 5.31 H new ATOM 0 HB3 PRO A 10 14.639 8.519 -9.539 1.00 5.31 H new ATOM 0 HG2 PRO A 10 16.778 9.738 -7.802 1.00 31.32 H new ATOM 0 HG3 PRO A 10 15.456 10.529 -8.638 1.00 31.32 H new ATOM 0 HD2 PRO A 10 15.328 9.970 -5.975 1.00 71.24 H new ATOM 0 HD3 PRO A 10 13.893 9.970 -6.980 1.00 71.24 H new ATOM 175 N LEU A 11 17.237 6.984 -6.486 1.00 32.51 N ATOM 176 CA LEU A 11 18.492 6.353 -6.091 1.00 12.52 C ATOM 177 C LEU A 11 18.234 5.054 -5.335 1.00 64.43 C ATOM 178 O LEU A 11 19.064 4.144 -5.344 1.00 34.41 O ATOM 179 CB LEU A 11 19.313 7.308 -5.222 1.00 31.33 C ATOM 180 CG LEU A 11 19.979 8.475 -5.951 1.00 61.23 C ATOM 181 CD1 LEU A 11 20.210 9.638 -4.999 1.00 24.53 C ATOM 182 CD2 LEU A 11 21.291 8.031 -6.582 1.00 73.40 C ATOM 0 H LEU A 11 16.952 7.763 -5.893 1.00 32.51 H new ATOM 0 HA LEU A 11 19.054 6.119 -6.995 1.00 12.52 H new ATOM 0 HB2 LEU A 11 18.662 7.714 -4.448 1.00 31.33 H new ATOM 0 HB3 LEU A 11 20.088 6.732 -4.717 1.00 31.33 H new ATOM 0 HG LEU A 11 19.312 8.810 -6.745 1.00 61.23 H new ATOM 0 HD11 LEU A 11 20.685 10.459 -5.536 1.00 24.53 H new ATOM 0 HD12 LEU A 11 19.255 9.973 -4.595 1.00 24.53 H new ATOM 0 HD13 LEU A 11 20.856 9.317 -4.182 1.00 24.53 H new ATOM 0 HD21 LEU A 11 21.751 8.875 -7.097 1.00 73.40 H new ATOM 0 HD22 LEU A 11 21.964 7.669 -5.805 1.00 73.40 H new ATOM 0 HD23 LEU A 11 21.099 7.231 -7.297 1.00 73.40 H new ATOM 194 N PHE A 12 17.079 4.973 -4.684 1.00 73.32 N ATOM 195 CA PHE A 12 16.711 3.783 -3.925 1.00 10.55 C ATOM 196 C PHE A 12 15.514 3.081 -4.559 1.00 41.32 C ATOM 197 O PHE A 12 14.625 2.594 -3.862 1.00 61.13 O ATOM 198 CB PHE A 12 16.388 4.157 -2.476 1.00 43.12 C ATOM 199 CG PHE A 12 17.598 4.538 -1.672 1.00 0.42 C ATOM 200 CD1 PHE A 12 18.146 5.806 -1.779 1.00 0.53 C ATOM 201 CD2 PHE A 12 18.188 3.628 -0.809 1.00 54.51 C ATOM 202 CE1 PHE A 12 19.259 6.161 -1.040 1.00 30.24 C ATOM 203 CE2 PHE A 12 19.300 3.977 -0.067 1.00 43.12 C ATOM 204 CZ PHE A 12 19.837 5.244 -0.183 1.00 44.34 C ATOM 0 H PHE A 12 16.381 5.717 -4.666 1.00 73.32 H new ATOM 0 HA PHE A 12 17.559 3.098 -3.937 1.00 10.55 H new ATOM 0 HB2 PHE A 12 15.683 4.988 -2.472 1.00 43.12 H new ATOM 0 HB3 PHE A 12 15.891 3.315 -1.994 1.00 43.12 H new ATOM 0 HD1 PHE A 12 17.698 6.526 -2.448 1.00 0.53 H new ATOM 0 HD2 PHE A 12 17.774 2.635 -0.715 1.00 54.51 H new ATOM 0 HE1 PHE A 12 19.676 7.153 -1.132 1.00 30.24 H new ATOM 0 HE2 PHE A 12 19.749 3.259 0.603 1.00 43.12 H new ATOM 0 HZ PHE A 12 20.707 5.518 0.395 1.00 44.34 H new ATOM 214 N GLY A 13 15.499 3.035 -5.888 1.00 30.51 N ATOM 215 CA GLY A 13 14.407 2.391 -6.595 1.00 42.22 C ATOM 216 C GLY A 13 14.705 0.942 -6.926 1.00 53.20 C ATOM 217 O GLY A 13 14.237 0.419 -7.938 1.00 13.43 O ATOM 0 H GLY A 13 16.223 3.432 -6.487 1.00 30.51 H new ATOM 0 HA2 GLY A 13 13.504 2.443 -5.987 1.00 42.22 H new ATOM 0 HA3 GLY A 13 14.203 2.936 -7.516 1.00 42.22 H new ATOM 221 N LYS A 14 15.487 0.291 -6.072 1.00 70.42 N ATOM 222 CA LYS A 14 15.848 -1.107 -6.278 1.00 33.02 C ATOM 223 C LYS A 14 15.092 -2.012 -5.310 1.00 24.12 C ATOM 224 O LYS A 14 15.546 -3.109 -4.988 1.00 64.31 O ATOM 225 CB LYS A 14 17.356 -1.297 -6.100 1.00 33.55 C ATOM 226 CG LYS A 14 17.905 -0.656 -4.837 1.00 53.41 C ATOM 227 CD LYS A 14 18.728 -1.640 -4.024 1.00 32.35 C ATOM 228 CE LYS A 14 19.308 -0.987 -2.779 1.00 11.24 C ATOM 229 NZ LYS A 14 19.901 -1.990 -1.851 1.00 12.41 N ATOM 0 H LYS A 14 15.883 0.709 -5.230 1.00 70.42 H new ATOM 0 HA LYS A 14 15.571 -1.382 -7.296 1.00 33.02 H new ATOM 0 HB2 LYS A 14 17.580 -2.364 -6.083 1.00 33.55 H new ATOM 0 HB3 LYS A 14 17.871 -0.877 -6.964 1.00 33.55 H new ATOM 0 HG2 LYS A 14 18.521 0.203 -5.102 1.00 53.41 H new ATOM 0 HG3 LYS A 14 17.081 -0.281 -4.230 1.00 53.41 H new ATOM 0 HD2 LYS A 14 18.104 -2.486 -3.735 1.00 32.35 H new ATOM 0 HD3 LYS A 14 19.537 -2.035 -4.639 1.00 32.35 H new ATOM 0 HE2 LYS A 14 20.071 -0.265 -3.070 1.00 11.24 H new ATOM 0 HE3 LYS A 14 18.525 -0.432 -2.262 1.00 11.24 H new ATOM 0 HZ1 LYS A 14 20.285 -1.505 -1.015 1.00 12.41 H new ATOM 0 HZ2 LYS A 14 19.167 -2.664 -1.553 1.00 12.41 H new ATOM 0 HZ3 LYS A 14 20.665 -2.502 -2.336 1.00 12.41 H new ATOM 243 N GLY A 15 13.936 -1.545 -4.850 1.00 12.35 N ATOM 244 CA GLY A 15 13.136 -2.325 -3.924 1.00 72.41 C ATOM 245 C GLY A 15 12.499 -3.533 -4.584 1.00 2.34 C ATOM 246 O GLY A 15 12.823 -4.672 -4.252 1.00 72.45 O ATOM 0 H GLY A 15 13.539 -0.640 -5.102 1.00 12.35 H new ATOM 0 HA2 GLY A 15 13.763 -2.656 -3.096 1.00 72.41 H new ATOM 0 HA3 GLY A 15 12.356 -1.693 -3.500 1.00 72.41 H new ATOM 250 N GLY A 16 11.589 -3.282 -5.520 1.00 32.50 N ATOM 251 CA GLY A 16 10.918 -4.368 -6.211 1.00 42.14 C ATOM 252 C GLY A 16 9.551 -4.669 -5.630 1.00 22.02 C ATOM 253 O GLY A 16 8.846 -5.555 -6.112 1.00 31.34 O ATOM 0 H GLY A 16 11.305 -2.347 -5.812 1.00 32.50 H new ATOM 0 HA2 GLY A 16 10.813 -4.113 -7.266 1.00 42.14 H new ATOM 0 HA3 GLY A 16 11.536 -5.264 -6.160 1.00 42.14 H new TER 257 GLY A 16