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+ -162:sc= -0.122 (180deg=-0.858) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 164:sc= -0.0168 (180deg=-0.195) 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 2.032 -0.680 -1.466 1.00 52.22 N ATOM 2 CA VAL A 1 1.697 0.723 -1.252 1.00 51.14 C ATOM 3 C VAL A 1 2.743 1.639 -1.877 1.00 42.21 C ATOM 4 O VAL A 1 2.431 2.745 -2.317 1.00 42.22 O ATOM 5 CB VAL A 1 1.576 1.049 0.248 1.00 35.31 C ATOM 6 CG1 VAL A 1 1.056 2.464 0.447 1.00 11.41 C ATOM 7 CG2 VAL A 1 0.673 0.039 0.941 1.00 63.42 C ATOM 0 H1 VAL A 1 1.186 -1.266 -1.314 1.00 52.22 H new ATOM 0 H2 VAL A 1 2.373 -0.811 -2.440 1.00 52.22 H new ATOM 0 H3 VAL A 1 2.776 -0.965 -0.797 1.00 52.22 H new ATOM 0 HA VAL A 1 0.734 0.895 -1.732 1.00 51.14 H new ATOM 0 HB VAL A 1 2.567 0.985 0.697 1.00 35.31 H new ATOM 0 HG11 VAL A 1 0.977 2.676 1.513 1.00 11.41 H new ATOM 0 HG12 VAL A 1 1.744 3.173 -0.014 1.00 11.41 H new ATOM 0 HG13 VAL A 1 0.074 2.559 -0.015 1.00 11.41 H new ATOM 0 HG21 VAL A 1 0.599 0.284 2.000 1.00 63.42 H new ATOM 0 HG22 VAL A 1 -0.319 0.069 0.491 1.00 63.42 H new ATOM 0 HG23 VAL A 1 1.092 -0.961 0.829 1.00 63.42 H new ATOM 17 N ALA A 2 3.986 1.171 -1.913 1.00 24.34 N ATOM 18 CA ALA A 2 5.079 1.947 -2.486 1.00 21.31 C ATOM 19 C ALA A 2 5.202 1.697 -3.985 1.00 63.11 C ATOM 20 O ALA A 2 6.269 1.329 -4.477 1.00 42.10 O ATOM 21 CB ALA A 2 6.387 1.614 -1.784 1.00 65.01 C ATOM 0 H ALA A 2 4.261 0.258 -1.552 1.00 24.34 H new ATOM 0 HA ALA A 2 4.859 3.004 -2.337 1.00 21.31 H new ATOM 0 HB1 ALA A 2 7.195 2.201 -2.222 1.00 65.01 H new ATOM 0 HB2 ALA A 2 6.301 1.850 -0.723 1.00 65.01 H new ATOM 0 HB3 ALA A 2 6.604 0.552 -1.903 1.00 65.01 H new ATOM 27 N ARG A 3 4.104 1.898 -4.706 1.00 41.31 N ATOM 28 CA ARG A 3 4.089 1.693 -6.149 1.00 63.23 C ATOM 29 C ARG A 3 5.117 2.587 -6.836 1.00 43.14 C ATOM 30 O ARG A 3 5.688 2.219 -7.862 1.00 50.43 O ATOM 31 CB ARG A 3 2.695 1.975 -6.712 1.00 10.02 C ATOM 32 CG ARG A 3 2.155 3.347 -6.342 1.00 21.23 C ATOM 33 CD ARG A 3 0.706 3.510 -6.772 1.00 33.30 C ATOM 34 NE ARG A 3 0.590 3.846 -8.188 1.00 52.24 N ATOM 35 CZ ARG A 3 -0.572 3.987 -8.818 1.00 25.42 C ATOM 36 NH1 ARG A 3 -1.710 3.821 -8.159 1.00 74.24 N ATOM 37 NH2 ARG A 3 -0.595 4.294 -10.108 1.00 72.04 N ATOM 0 H ARG A 3 3.213 2.203 -4.314 1.00 41.31 H new ATOM 0 HA ARG A 3 4.349 0.653 -6.345 1.00 63.23 H new ATOM 0 HB2 ARG A 3 2.726 1.887 -7.798 1.00 10.02 H new ATOM 0 HB3 ARG A 3 2.005 1.213 -6.350 1.00 10.02 H new ATOM 0 HG2 ARG A 3 2.234 3.492 -5.265 1.00 21.23 H new ATOM 0 HG3 ARG A 3 2.764 4.118 -6.813 1.00 21.23 H new ATOM 0 HD2 ARG A 3 0.163 2.586 -6.573 1.00 33.30 H new ATOM 0 HD3 ARG A 3 0.236 4.291 -6.174 1.00 33.30 H new ATOM 0 HE ARG A 3 1.448 3.980 -8.723 1.00 52.24 H new ATOM 0 HH11 ARG A 3 -1.695 3.585 -7.167 1.00 74.24 H new ATOM 0 HH12 ARG A 3 -2.601 3.930 -8.644 1.00 74.24 H new ATOM 0 HH21 ARG A 3 0.279 4.422 -10.617 1.00 72.04 H new ATOM 0 HH22 ARG A 3 -1.487 4.402 -10.591 1.00 72.04 H new ATOM 51 N GLY A 4 5.348 3.764 -6.263 1.00 14.42 N ATOM 52 CA GLY A 4 6.306 4.693 -6.834 1.00 33.13 C ATOM 53 C GLY A 4 7.527 4.879 -5.955 1.00 53.30 C ATOM 54 O GLY A 4 7.953 6.007 -5.704 1.00 73.32 O ATOM 0 H GLY A 4 4.889 4.091 -5.413 1.00 14.42 H new ATOM 0 HA2 GLY A 4 6.619 4.331 -7.814 1.00 33.13 H new ATOM 0 HA3 GLY A 4 5.824 5.658 -6.990 1.00 33.13 H new ATOM 58 N TRP A 5 8.090 3.772 -5.485 1.00 51.23 N ATOM 59 CA TRP A 5 9.269 3.819 -4.628 1.00 13.14 C ATOM 60 C TRP A 5 10.379 4.641 -5.273 1.00 30.10 C ATOM 61 O TRP A 5 11.179 5.274 -4.583 1.00 35.53 O ATOM 62 CB TRP A 5 9.769 2.404 -4.336 1.00 31.54 C ATOM 63 CG TRP A 5 10.259 2.225 -2.931 1.00 31.35 C ATOM 64 CD1 TRP A 5 10.958 3.131 -2.185 1.00 32.53 C ATOM 65 CD2 TRP A 5 10.088 1.068 -2.104 1.00 44.01 C ATOM 66 NE1 TRP A 5 11.232 2.607 -0.944 1.00 70.44 N ATOM 67 CE2 TRP A 5 10.709 1.343 -0.870 1.00 34.04 C ATOM 68 CE3 TRP A 5 9.470 -0.172 -2.286 1.00 24.01 C ATOM 69 CZ2 TRP A 5 10.728 0.422 0.175 1.00 44.15 C ATOM 70 CZ3 TRP A 5 9.491 -1.085 -1.249 1.00 22.02 C ATOM 71 CH2 TRP A 5 10.116 -0.784 -0.031 1.00 72.21 C ATOM 0 H TRP A 5 7.749 2.831 -5.683 1.00 51.23 H new ATOM 0 HA TRP A 5 8.987 4.298 -3.690 1.00 13.14 H new ATOM 0 HB2 TRP A 5 8.963 1.695 -4.525 1.00 31.54 H new ATOM 0 HB3 TRP A 5 10.575 2.161 -5.028 1.00 31.54 H new ATOM 0 HD1 TRP A 5 11.252 4.114 -2.521 1.00 32.53 H new ATOM 0 HE1 TRP A 5 11.742 3.082 -0.199 1.00 70.44 H new ATOM 0 HE3 TRP A 5 8.985 -0.412 -3.220 1.00 24.01 H new ATOM 0 HZ2 TRP A 5 11.209 0.652 1.114 1.00 44.15 H new ATOM 0 HZ3 TRP A 5 9.018 -2.047 -1.379 1.00 22.02 H new ATOM 0 HH2 TRP A 5 10.114 -1.519 0.761 1.00 72.21 H new ATOM 82 N LYS A 6 10.423 4.628 -6.601 1.00 3.01 N ATOM 83 CA LYS A 6 11.435 5.373 -7.340 1.00 51.54 C ATOM 84 C LYS A 6 10.875 6.702 -7.840 1.00 23.41 C ATOM 85 O LYS A 6 11.620 7.658 -8.056 1.00 62.31 O ATOM 86 CB LYS A 6 11.945 4.546 -8.522 1.00 42.14 C ATOM 87 CG LYS A 6 10.852 4.133 -9.493 1.00 0.41 C ATOM 88 CD LYS A 6 10.933 4.919 -10.791 1.00 65.42 C ATOM 89 CE LYS A 6 11.870 4.252 -11.788 1.00 12.53 C ATOM 90 NZ LYS A 6 11.123 3.583 -12.889 1.00 10.33 N ATOM 0 H LYS A 6 9.769 4.109 -7.188 1.00 3.01 H new ATOM 0 HA LYS A 6 12.265 5.579 -6.664 1.00 51.54 H new ATOM 0 HB2 LYS A 6 12.698 5.122 -9.060 1.00 42.14 H new ATOM 0 HB3 LYS A 6 12.439 3.652 -8.142 1.00 42.14 H new ATOM 0 HG2 LYS A 6 10.937 3.067 -9.706 1.00 0.41 H new ATOM 0 HG3 LYS A 6 9.877 4.289 -9.032 1.00 0.41 H new ATOM 0 HD2 LYS A 6 9.938 5.007 -11.227 1.00 65.42 H new ATOM 0 HD3 LYS A 6 11.281 5.931 -10.584 1.00 65.42 H new ATOM 0 HE2 LYS A 6 12.544 4.998 -12.208 1.00 12.53 H new ATOM 0 HE3 LYS A 6 12.488 3.519 -11.271 1.00 12.53 H new ATOM 0 HZ1 LYS A 6 11.796 3.141 -13.547 1.00 10.33 H new ATOM 0 HZ2 LYS A 6 10.498 2.853 -12.491 1.00 10.33 H new ATOM 0 HZ3 LYS A 6 10.552 4.287 -13.399 1.00 10.33 H new ATOM 104 N ARG A 7 9.560 6.754 -8.020 1.00 14.14 N ATOM 105 CA ARG A 7 8.901 7.965 -8.493 1.00 52.42 C ATOM 106 C ARG A 7 9.300 9.169 -7.644 1.00 33.32 C ATOM 107 O ARG A 7 9.339 10.300 -8.129 1.00 71.51 O ATOM 108 CB ARG A 7 7.381 7.789 -8.465 1.00 45.35 C ATOM 109 CG ARG A 7 6.876 6.713 -9.412 1.00 32.11 C ATOM 110 CD ARG A 7 7.284 6.998 -10.849 1.00 15.11 C ATOM 111 NE ARG A 7 6.411 6.328 -11.809 1.00 33.31 N ATOM 112 CZ ARG A 7 6.606 6.353 -13.123 1.00 2.35 C ATOM 113 NH1 ARG A 7 7.639 7.012 -13.630 1.00 10.23 N ATOM 114 NH2 ARG A 7 5.768 5.718 -13.932 1.00 11.52 N ATOM 0 H ARG A 7 8.930 5.971 -7.845 1.00 14.14 H new ATOM 0 HA ARG A 7 9.220 8.144 -9.520 1.00 52.42 H new ATOM 0 HB2 ARG A 7 7.071 7.542 -7.450 1.00 45.35 H new ATOM 0 HB3 ARG A 7 6.909 8.738 -8.721 1.00 45.35 H new ATOM 0 HG2 ARG A 7 7.270 5.744 -9.106 1.00 32.11 H new ATOM 0 HG3 ARG A 7 5.790 6.650 -9.347 1.00 32.11 H new ATOM 0 HD2 ARG A 7 7.260 8.073 -11.026 1.00 15.11 H new ATOM 0 HD3 ARG A 7 8.312 6.672 -11.005 1.00 15.11 H new ATOM 0 HE ARG A 7 5.607 5.812 -11.451 1.00 33.31 H new ATOM 0 HH11 ARG A 7 8.286 7.501 -13.011 1.00 10.23 H new ATOM 0 HH12 ARG A 7 7.787 7.030 -14.639 1.00 10.23 H new ATOM 0 HH21 ARG A 7 4.973 5.210 -13.545 1.00 11.52 H new ATOM 0 HH22 ARG A 7 5.919 5.738 -14.941 1.00 11.52 H new ATOM 128 N LYS A 8 9.595 8.917 -6.373 1.00 13.51 N ATOM 129 CA LYS A 8 9.991 9.979 -5.455 1.00 23.52 C ATOM 130 C LYS A 8 11.405 9.745 -4.932 1.00 1.12 C ATOM 131 O LYS A 8 12.149 10.694 -4.681 1.00 51.33 O ATOM 132 CB LYS A 8 9.010 10.061 -4.284 1.00 11.05 C ATOM 133 CG LYS A 8 7.564 10.243 -4.713 1.00 4.42 C ATOM 134 CD LYS A 8 6.735 9.005 -4.419 1.00 70.42 C ATOM 135 CE LYS A 8 6.489 8.839 -2.927 1.00 51.24 C ATOM 136 NZ LYS A 8 5.592 9.901 -2.392 1.00 44.01 N ATOM 0 H LYS A 8 9.567 7.987 -5.955 1.00 13.51 H new ATOM 0 HA LYS A 8 9.975 10.922 -6.001 1.00 23.52 H new ATOM 0 HB2 LYS A 8 9.092 9.152 -3.688 1.00 11.05 H new ATOM 0 HB3 LYS A 8 9.296 10.892 -3.639 1.00 11.05 H new ATOM 0 HG2 LYS A 8 7.135 11.101 -4.195 1.00 4.42 H new ATOM 0 HG3 LYS A 8 7.525 10.463 -5.780 1.00 4.42 H new ATOM 0 HD2 LYS A 8 5.780 9.073 -4.941 1.00 70.42 H new ATOM 0 HD3 LYS A 8 7.247 8.123 -4.805 1.00 70.42 H new ATOM 0 HE2 LYS A 8 6.047 7.861 -2.738 1.00 51.24 H new ATOM 0 HE3 LYS A 8 7.441 8.866 -2.397 1.00 51.24 H new ATOM 0 HZ1 LYS A 8 5.231 9.614 -1.460 1.00 44.01 H new ATOM 0 HZ2 LYS A 8 6.124 10.790 -2.298 1.00 44.01 H new ATOM 0 HZ3 LYS A 8 4.794 10.042 -3.044 1.00 44.01 H new ATOM 150 N CYS A 9 11.769 8.478 -4.771 1.00 5.04 N ATOM 151 CA CYS A 9 13.095 8.120 -4.278 1.00 0.40 C ATOM 152 C CYS A 9 13.844 7.271 -5.300 1.00 32.34 C ATOM 153 O CYS A 9 14.017 6.063 -5.132 1.00 53.30 O ATOM 154 CB CYS A 9 12.983 7.365 -2.953 1.00 13.32 C ATOM 155 SG CYS A 9 11.901 8.159 -1.740 1.00 61.34 S ATOM 0 H CYS A 9 11.165 7.681 -4.974 1.00 5.04 H new ATOM 0 HA CYS A 9 13.656 9.040 -4.116 1.00 0.40 H new ATOM 0 HB2 CYS A 9 12.613 6.359 -3.151 1.00 13.32 H new ATOM 0 HB3 CYS A 9 13.979 7.260 -2.522 1.00 13.32 H new ATOM 0 HG CYS A 9 11.869 7.445 -0.654 1.00 61.34 H new ATOM 161 N PRO A 10 14.298 7.914 -6.385 1.00 60.04 N ATOM 162 CA PRO A 10 15.035 7.236 -7.456 1.00 54.45 C ATOM 163 C PRO A 10 16.426 6.796 -7.015 1.00 0.25 C ATOM 164 O PRO A 10 17.058 5.959 -7.661 1.00 1.43 O ATOM 165 CB PRO A 10 15.133 8.304 -8.549 1.00 63.22 C ATOM 166 CG PRO A 10 15.038 9.600 -7.822 1.00 10.41 C ATOM 167 CD PRO A 10 14.128 9.352 -6.651 1.00 0.43 C ATOM 0 HA PRO A 10 14.537 6.321 -7.777 1.00 54.45 H new ATOM 0 HB2 PRO A 10 16.072 8.225 -9.096 1.00 63.22 H new ATOM 0 HB3 PRO A 10 14.329 8.199 -9.278 1.00 63.22 H new ATOM 0 HG2 PRO A 10 16.021 9.933 -7.489 1.00 10.41 H new ATOM 0 HG3 PRO A 10 14.638 10.382 -8.468 1.00 10.41 H new ATOM 0 HD2 PRO A 10 14.409 9.956 -5.788 1.00 0.43 H new ATOM 0 HD3 PRO A 10 13.093 9.597 -6.888 1.00 0.43 H new ATOM 175 N LEU A 11 16.898 7.364 -5.910 1.00 60.02 N ATOM 176 CA LEU A 11 18.216 7.029 -5.381 1.00 53.41 C ATOM 177 C LEU A 11 18.165 5.739 -4.570 1.00 20.14 C ATOM 178 O LEU A 11 19.161 5.024 -4.457 1.00 43.24 O ATOM 179 CB LEU A 11 18.743 8.172 -4.511 1.00 72.02 C ATOM 180 CG LEU A 11 20.262 8.341 -4.474 1.00 1.13 C ATOM 181 CD1 LEU A 11 20.733 9.192 -5.642 1.00 44.44 C ATOM 182 CD2 LEU A 11 20.698 8.958 -3.152 1.00 75.05 C ATOM 0 H LEU A 11 16.388 8.058 -5.363 1.00 60.02 H new ATOM 0 HA LEU A 11 18.892 6.880 -6.223 1.00 53.41 H new ATOM 0 HB2 LEU A 11 18.302 9.104 -4.864 1.00 72.02 H new ATOM 0 HB3 LEU A 11 18.389 8.019 -3.491 1.00 72.02 H new ATOM 0 HG LEU A 11 20.720 7.356 -4.561 1.00 1.13 H new ATOM 0 HD11 LEU A 11 21.817 9.301 -5.599 1.00 44.44 H new ATOM 0 HD12 LEU A 11 20.454 8.710 -6.579 1.00 44.44 H new ATOM 0 HD13 LEU A 11 20.267 10.176 -5.587 1.00 44.44 H new ATOM 0 HD21 LEU A 11 21.782 9.071 -3.143 1.00 75.05 H new ATOM 0 HD22 LEU A 11 20.230 9.936 -3.035 1.00 75.05 H new ATOM 0 HD23 LEU A 11 20.394 8.310 -2.330 1.00 75.05 H new ATOM 194 N PHE A 12 16.997 5.445 -4.007 1.00 5.30 N ATOM 195 CA PHE A 12 16.816 4.240 -3.207 1.00 21.23 C ATOM 196 C PHE A 12 15.845 3.278 -3.885 1.00 32.14 C ATOM 197 O PHE A 12 15.175 2.486 -3.223 1.00 64.52 O ATOM 198 CB PHE A 12 16.303 4.601 -1.811 1.00 62.01 C ATOM 199 CG PHE A 12 17.115 3.999 -0.700 1.00 1.42 C ATOM 200 CD1 PHE A 12 18.110 4.734 -0.075 1.00 63.32 C ATOM 201 CD2 PHE A 12 16.883 2.699 -0.280 1.00 44.42 C ATOM 202 CE1 PHE A 12 18.859 4.183 0.948 1.00 0.31 C ATOM 203 CE2 PHE A 12 17.629 2.144 0.743 1.00 74.13 C ATOM 204 CZ PHE A 12 18.618 2.886 1.357 1.00 44.23 C ATOM 0 H PHE A 12 16.162 6.025 -4.090 1.00 5.30 H new ATOM 0 HA PHE A 12 17.784 3.747 -3.114 1.00 21.23 H new ATOM 0 HB2 PHE A 12 16.301 5.686 -1.702 1.00 62.01 H new ATOM 0 HB3 PHE A 12 15.269 4.269 -1.716 1.00 62.01 H new ATOM 0 HD1 PHE A 12 18.302 5.749 -0.391 1.00 63.32 H new ATOM 0 HD2 PHE A 12 16.111 2.113 -0.757 1.00 44.42 H new ATOM 0 HE1 PHE A 12 19.632 4.766 1.427 1.00 0.31 H new ATOM 0 HE2 PHE A 12 17.438 1.130 1.062 1.00 74.13 H new ATOM 0 HZ PHE A 12 19.202 2.453 2.156 1.00 44.23 H new ATOM 214 N GLY A 13 15.773 3.355 -5.210 1.00 65.42 N ATOM 215 CA GLY A 13 14.881 2.487 -5.957 1.00 24.35 C ATOM 216 C GLY A 13 15.615 1.349 -6.638 1.00 24.22 C ATOM 217 O GLY A 13 15.175 0.847 -7.672 1.00 64.14 O ATOM 0 H GLY A 13 16.317 4.003 -5.780 1.00 65.42 H new ATOM 0 HA2 GLY A 13 14.128 2.078 -5.283 1.00 24.35 H new ATOM 0 HA3 GLY A 13 14.352 3.074 -6.707 1.00 24.35 H new ATOM 221 N LYS A 14 16.739 0.940 -6.058 1.00 40.51 N ATOM 222 CA LYS A 14 17.537 -0.145 -6.615 1.00 62.20 C ATOM 223 C LYS A 14 17.282 -1.448 -5.865 1.00 31.53 C ATOM 224 O LYS A 14 17.405 -2.535 -6.428 1.00 42.05 O ATOM 225 CB LYS A 14 19.025 0.206 -6.556 1.00 45.33 C ATOM 226 CG LYS A 14 19.507 0.585 -5.166 1.00 54.14 C ATOM 227 CD LYS A 14 20.648 -0.307 -4.709 1.00 63.21 C ATOM 228 CE LYS A 14 21.990 0.203 -5.211 1.00 42.41 C ATOM 229 NZ LYS A 14 22.753 -0.855 -5.929 1.00 70.02 N ATOM 0 H LYS A 14 17.118 1.345 -5.202 1.00 40.51 H new ATOM 0 HA LYS A 14 17.243 -0.281 -7.656 1.00 62.20 H new ATOM 0 HB2 LYS A 14 19.605 -0.645 -6.913 1.00 45.33 H new ATOM 0 HB3 LYS A 14 19.222 1.034 -7.238 1.00 45.33 H new ATOM 0 HG2 LYS A 14 19.834 1.625 -5.164 1.00 54.14 H new ATOM 0 HG3 LYS A 14 18.680 0.510 -4.460 1.00 54.14 H new ATOM 0 HD2 LYS A 14 20.660 -0.355 -3.620 1.00 63.21 H new ATOM 0 HD3 LYS A 14 20.485 -1.322 -5.071 1.00 63.21 H new ATOM 0 HE2 LYS A 14 21.830 1.051 -5.877 1.00 42.41 H new ATOM 0 HE3 LYS A 14 22.578 0.566 -4.369 1.00 42.41 H new ATOM 0 HZ1 LYS A 14 23.661 -0.467 -6.255 1.00 70.02 H new ATOM 0 HZ2 LYS A 14 22.928 -1.653 -5.286 1.00 70.02 H new ATOM 0 HZ3 LYS A 14 22.203 -1.184 -6.748 1.00 70.02 H new ATOM 243 N GLY A 15 16.924 -1.332 -4.589 1.00 52.25 N ATOM 244 CA GLY A 15 16.655 -2.509 -3.784 1.00 5.43 C ATOM 245 C GLY A 15 15.466 -3.300 -4.291 1.00 0.52 C ATOM 246 O GLY A 15 15.595 -4.106 -5.211 1.00 34.01 O ATOM 0 H GLY A 15 16.816 -0.444 -4.099 1.00 52.25 H new ATOM 0 HA2 GLY A 15 17.537 -3.150 -3.777 1.00 5.43 H new ATOM 0 HA3 GLY A 15 16.473 -2.206 -2.753 1.00 5.43 H new ATOM 250 N GLY A 16 14.303 -3.070 -3.688 1.00 5.44 N ATOM 251 CA GLY A 16 13.103 -3.776 -4.096 1.00 64.10 C ATOM 252 C GLY A 16 12.285 -4.259 -2.915 1.00 54.22 C ATOM 253 O GLY A 16 11.785 -5.384 -2.916 1.00 43.22 O ATOM 0 H GLY A 16 14.171 -2.407 -2.924 1.00 5.44 H new ATOM 0 HA2 GLY A 16 12.491 -3.119 -4.714 1.00 64.10 H new ATOM 0 HA3 GLY A 16 13.380 -4.629 -4.715 1.00 64.10 H new TER 257 GLY A 16