USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, 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 1 VAL N :NH3+ 140:sc= -0.353 (180deg=-0.512) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 3.612 2.664 -0.962 1.00 23.01 N ATOM 2 CA VAL A 1 4.167 1.543 -1.712 1.00 10.24 C ATOM 3 C VAL A 1 5.640 1.771 -2.031 1.00 42.00 C ATOM 4 O VAL A 1 6.070 2.903 -2.251 1.00 62.21 O ATOM 5 CB VAL A 1 3.398 1.311 -3.026 1.00 11.42 C ATOM 6 CG1 VAL A 1 2.005 0.770 -2.741 1.00 42.02 C ATOM 7 CG2 VAL A 1 3.324 2.599 -3.833 1.00 72.53 C ATOM 0 H1 VAL A 1 2.652 2.869 -1.304 1.00 23.01 H new ATOM 0 H2 VAL A 1 3.575 2.421 0.049 1.00 23.01 H new ATOM 0 H3 VAL A 1 4.213 3.502 -1.095 1.00 23.01 H new ATOM 0 HA VAL A 1 4.067 0.660 -1.081 1.00 10.24 H new ATOM 0 HB VAL A 1 3.936 0.569 -3.616 1.00 11.42 H new ATOM 0 HG11 VAL A 1 1.477 0.612 -3.681 1.00 42.02 H new ATOM 0 HG12 VAL A 1 2.085 -0.176 -2.206 1.00 42.02 H new ATOM 0 HG13 VAL A 1 1.454 1.486 -2.131 1.00 42.02 H new ATOM 0 HG21 VAL A 1 2.777 2.418 -4.758 1.00 72.53 H new ATOM 0 HG22 VAL A 1 2.809 3.364 -3.251 1.00 72.53 H new ATOM 0 HG23 VAL A 1 4.332 2.940 -4.068 1.00 72.53 H new ATOM 17 N ALA A 2 6.409 0.687 -2.055 1.00 42.41 N ATOM 18 CA ALA A 2 7.834 0.768 -2.350 1.00 43.44 C ATOM 19 C ALA A 2 8.072 1.212 -3.790 1.00 24.22 C ATOM 20 O ALA A 2 9.119 1.775 -4.111 1.00 20.03 O ATOM 21 CB ALA A 2 8.504 -0.573 -2.092 1.00 30.04 C ATOM 0 H ALA A 2 6.069 -0.257 -1.874 1.00 42.41 H new ATOM 0 HA ALA A 2 8.275 1.515 -1.689 1.00 43.44 H new ATOM 0 HB1 ALA A 2 9.568 -0.497 -2.317 1.00 30.04 H new ATOM 0 HB2 ALA A 2 8.373 -0.850 -1.046 1.00 30.04 H new ATOM 0 HB3 ALA A 2 8.052 -1.334 -2.728 1.00 30.04 H new ATOM 27 N ARG A 3 7.095 0.953 -4.653 1.00 4.41 N ATOM 28 CA ARG A 3 7.200 1.324 -6.059 1.00 1.40 C ATOM 29 C ARG A 3 6.706 2.751 -6.283 1.00 63.32 C ATOM 30 O ARG A 3 6.600 3.210 -7.419 1.00 50.34 O ATOM 31 CB ARG A 3 6.397 0.353 -6.926 1.00 10.11 C ATOM 32 CG ARG A 3 6.811 -1.100 -6.757 1.00 11.45 C ATOM 33 CD ARG A 3 5.716 -1.917 -6.088 1.00 40.55 C ATOM 34 NE ARG A 3 6.256 -3.056 -5.352 1.00 33.31 N ATOM 35 CZ ARG A 3 5.507 -3.895 -4.644 1.00 62.02 C ATOM 36 NH1 ARG A 3 4.194 -3.723 -4.578 1.00 3.40 N ATOM 37 NH2 ARG A 3 6.072 -4.909 -4.001 1.00 71.22 N ATOM 0 H ARG A 3 6.222 0.488 -4.403 1.00 4.41 H new ATOM 0 HA ARG A 3 8.250 1.272 -6.345 1.00 1.40 H new ATOM 0 HB2 ARG A 3 5.339 0.451 -6.682 1.00 10.11 H new ATOM 0 HB3 ARG A 3 6.510 0.635 -7.973 1.00 10.11 H new ATOM 0 HG2 ARG A 3 7.043 -1.529 -7.732 1.00 11.45 H new ATOM 0 HG3 ARG A 3 7.722 -1.153 -6.161 1.00 11.45 H new ATOM 0 HD2 ARG A 3 5.153 -1.279 -5.407 1.00 40.55 H new ATOM 0 HD3 ARG A 3 5.016 -2.273 -6.844 1.00 40.55 H new ATOM 0 HE ARG A 3 7.263 -3.217 -5.383 1.00 33.31 H new ATOM 0 HH11 ARG A 3 3.756 -2.945 -5.071 1.00 3.40 H new ATOM 0 HH12 ARG A 3 3.622 -4.369 -4.034 1.00 3.40 H new ATOM 0 HH21 ARG A 3 7.082 -5.045 -4.050 1.00 71.22 H new ATOM 0 HH22 ARG A 3 5.497 -5.553 -3.458 1.00 71.22 H new ATOM 51 N GLY A 4 6.405 3.446 -5.191 1.00 3.15 N ATOM 52 CA GLY A 4 5.926 4.812 -5.289 1.00 53.24 C ATOM 53 C GLY A 4 6.953 5.823 -4.819 1.00 32.34 C ATOM 54 O GLY A 4 6.611 6.961 -4.499 1.00 4.34 O ATOM 0 H GLY A 4 6.484 3.087 -4.239 1.00 3.15 H new ATOM 0 HA2 GLY A 4 5.657 5.026 -6.324 1.00 53.24 H new ATOM 0 HA3 GLY A 4 5.018 4.919 -4.695 1.00 53.24 H new ATOM 58 N TRP A 5 8.213 5.406 -4.775 1.00 11.05 N ATOM 59 CA TRP A 5 9.293 6.283 -4.337 1.00 50.33 C ATOM 60 C TRP A 5 10.281 6.537 -5.471 1.00 13.23 C ATOM 61 O TRP A 5 10.976 7.553 -5.486 1.00 51.22 O ATOM 62 CB TRP A 5 10.020 5.673 -3.138 1.00 32.30 C ATOM 63 CG TRP A 5 9.092 5.164 -2.077 1.00 75.41 C ATOM 64 CD1 TRP A 5 9.136 3.943 -1.466 1.00 74.25 C ATOM 65 CD2 TRP A 5 7.980 5.861 -1.504 1.00 4.21 C ATOM 66 NE1 TRP A 5 8.119 3.839 -0.548 1.00 53.42 N ATOM 67 CE2 TRP A 5 7.396 5.003 -0.551 1.00 44.34 C ATOM 68 CE3 TRP A 5 7.423 7.127 -1.701 1.00 2.51 C ATOM 69 CZ2 TRP A 5 6.283 5.373 0.199 1.00 23.51 C ATOM 70 CZ3 TRP A 5 6.318 7.492 -0.956 1.00 3.35 C ATOM 71 CH2 TRP A 5 5.758 6.618 -0.015 1.00 3.15 C ATOM 0 H TRP A 5 8.512 4.467 -5.037 1.00 11.05 H new ATOM 0 HA TRP A 5 8.855 7.236 -4.040 1.00 50.33 H new ATOM 0 HB2 TRP A 5 10.650 4.853 -3.483 1.00 32.30 H new ATOM 0 HB3 TRP A 5 10.681 6.423 -2.703 1.00 32.30 H new ATOM 0 HD1 TRP A 5 9.864 3.172 -1.674 1.00 74.25 H new ATOM 0 HE1 TRP A 5 7.932 3.027 0.040 1.00 53.42 H new ATOM 0 HE3 TRP A 5 7.849 7.808 -2.423 1.00 2.51 H new ATOM 0 HZ2 TRP A 5 5.849 4.701 0.924 1.00 23.51 H new ATOM 0 HZ3 TRP A 5 5.878 8.468 -1.102 1.00 3.35 H new ATOM 0 HH2 TRP A 5 4.895 6.933 0.553 1.00 3.15 H new ATOM 82 N LYS A 6 10.338 5.608 -6.419 1.00 3.12 N ATOM 83 CA LYS A 6 11.240 5.731 -7.558 1.00 1.51 C ATOM 84 C LYS A 6 10.890 6.955 -8.399 1.00 2.13 C ATOM 85 O LYS A 6 11.712 7.441 -9.176 1.00 52.21 O ATOM 86 CB LYS A 6 11.178 4.470 -8.423 1.00 10.53 C ATOM 87 CG LYS A 6 9.789 4.168 -8.959 1.00 3.25 C ATOM 88 CD LYS A 6 9.558 4.823 -10.310 1.00 64.22 C ATOM 89 CE LYS A 6 8.949 3.847 -11.305 1.00 50.12 C ATOM 90 NZ LYS A 6 9.991 3.155 -12.113 1.00 23.24 N ATOM 0 H LYS A 6 9.770 4.761 -6.421 1.00 3.12 H new ATOM 0 HA LYS A 6 12.254 5.852 -7.176 1.00 1.51 H new ATOM 0 HB2 LYS A 6 11.866 4.580 -9.261 1.00 10.53 H new ATOM 0 HB3 LYS A 6 11.525 3.619 -7.836 1.00 10.53 H new ATOM 0 HG2 LYS A 6 9.660 3.090 -9.050 1.00 3.25 H new ATOM 0 HG3 LYS A 6 9.040 4.520 -8.250 1.00 3.25 H new ATOM 0 HD2 LYS A 6 8.898 5.682 -10.191 1.00 64.22 H new ATOM 0 HD3 LYS A 6 10.504 5.199 -10.700 1.00 64.22 H new ATOM 0 HE2 LYS A 6 8.354 3.107 -10.770 1.00 50.12 H new ATOM 0 HE3 LYS A 6 8.270 4.382 -11.969 1.00 50.12 H new ATOM 0 HZ1 LYS A 6 9.535 2.499 -12.779 1.00 23.24 H new ATOM 0 HZ2 LYS A 6 10.543 3.859 -12.644 1.00 23.24 H new ATOM 0 HZ3 LYS A 6 10.624 2.623 -11.482 1.00 23.24 H new ATOM 104 N ARG A 7 9.667 7.449 -8.237 1.00 30.33 N ATOM 105 CA ARG A 7 9.209 8.616 -8.981 1.00 23.21 C ATOM 106 C ARG A 7 10.199 9.769 -8.846 1.00 2.21 C ATOM 107 O ARG A 7 10.949 10.070 -9.775 1.00 3.13 O ATOM 108 CB ARG A 7 7.829 9.054 -8.487 1.00 23.55 C ATOM 109 CG ARG A 7 6.698 8.158 -8.966 1.00 5.04 C ATOM 110 CD ARG A 7 6.221 8.557 -10.353 1.00 43.42 C ATOM 111 NE ARG A 7 4.810 8.242 -10.558 1.00 42.15 N ATOM 112 CZ ARG A 7 4.356 7.013 -10.777 1.00 41.12 C ATOM 113 NH1 ARG A 7 5.198 5.989 -10.818 1.00 54.33 N ATOM 114 NH2 ARG A 7 3.057 6.806 -10.955 1.00 5.12 N ATOM 0 H ARG A 7 8.975 7.059 -7.597 1.00 30.33 H new ATOM 0 HA ARG A 7 9.139 8.340 -10.033 1.00 23.21 H new ATOM 0 HB2 ARG A 7 7.831 9.071 -7.397 1.00 23.55 H new ATOM 0 HB3 ARG A 7 7.640 10.074 -8.821 1.00 23.55 H new ATOM 0 HG2 ARG A 7 7.035 7.121 -8.980 1.00 5.04 H new ATOM 0 HG3 ARG A 7 5.866 8.214 -8.264 1.00 5.04 H new ATOM 0 HD2 ARG A 7 6.378 9.626 -10.497 1.00 43.42 H new ATOM 0 HD3 ARG A 7 6.820 8.043 -11.104 1.00 43.42 H new ATOM 0 HE ARG A 7 4.136 9.007 -10.532 1.00 42.15 H new ATOM 0 HH11 ARG A 7 6.197 6.144 -10.681 1.00 54.33 H new ATOM 0 HH12 ARG A 7 4.847 5.046 -10.986 1.00 54.33 H new ATOM 0 HH21 ARG A 7 2.406 7.591 -10.924 1.00 5.12 H new ATOM 0 HH22 ARG A 7 2.709 5.862 -11.123 1.00 5.12 H new ATOM 128 N LYS A 8 10.195 10.412 -7.683 1.00 43.32 N ATOM 129 CA LYS A 8 11.092 11.532 -7.425 1.00 4.23 C ATOM 130 C LYS A 8 12.336 11.071 -6.671 1.00 73.31 C ATOM 131 O LYS A 8 13.389 11.705 -6.745 1.00 70.22 O ATOM 132 CB LYS A 8 10.370 12.617 -6.622 1.00 72.42 C ATOM 133 CG LYS A 8 9.968 12.174 -5.226 1.00 75.32 C ATOM 134 CD LYS A 8 8.537 12.572 -4.905 1.00 52.52 C ATOM 135 CE LYS A 8 8.055 11.929 -3.614 1.00 70.43 C ATOM 136 NZ LYS A 8 6.641 12.283 -3.312 1.00 13.33 N ATOM 0 H LYS A 8 9.580 10.176 -6.904 1.00 43.32 H new ATOM 0 HA LYS A 8 11.402 11.944 -8.385 1.00 4.23 H new ATOM 0 HB2 LYS A 8 11.017 13.491 -6.545 1.00 72.42 H new ATOM 0 HB3 LYS A 8 9.478 12.928 -7.167 1.00 72.42 H new ATOM 0 HG2 LYS A 8 10.073 11.092 -5.142 1.00 75.32 H new ATOM 0 HG3 LYS A 8 10.643 12.618 -4.494 1.00 75.32 H new ATOM 0 HD2 LYS A 8 8.471 13.657 -4.819 1.00 52.52 H new ATOM 0 HD3 LYS A 8 7.883 12.277 -5.726 1.00 52.52 H new ATOM 0 HE2 LYS A 8 8.150 10.846 -3.690 1.00 70.43 H new ATOM 0 HE3 LYS A 8 8.693 12.247 -2.790 1.00 70.43 H new ATOM 0 HZ1 LYS A 8 6.350 11.825 -2.425 1.00 13.33 H new ATOM 0 HZ2 LYS A 8 6.555 13.315 -3.214 1.00 13.33 H new ATOM 0 HZ3 LYS A 8 6.028 11.957 -4.087 1.00 13.33 H new ATOM 150 N CYS A 9 12.207 9.964 -5.948 1.00 73.23 N ATOM 151 CA CYS A 9 13.321 9.417 -5.182 1.00 13.14 C ATOM 152 C CYS A 9 13.760 8.070 -5.746 1.00 31.10 C ATOM 153 O CYS A 9 13.499 7.013 -5.170 1.00 45.33 O ATOM 154 CB CYS A 9 12.929 9.264 -3.711 1.00 53.43 C ATOM 155 SG CYS A 9 14.330 9.023 -2.595 1.00 23.31 S ATOM 0 H CYS A 9 11.342 9.428 -5.876 1.00 73.23 H new ATOM 0 HA CYS A 9 14.157 10.112 -5.258 1.00 13.14 H new ATOM 0 HB2 CYS A 9 12.378 10.151 -3.399 1.00 53.43 H new ATOM 0 HB3 CYS A 9 12.250 8.417 -3.613 1.00 53.43 H new ATOM 0 HG CYS A 9 13.898 8.906 -1.375 1.00 23.31 H new ATOM 161 N PRO A 10 14.441 8.106 -6.901 1.00 23.32 N ATOM 162 CA PRO A 10 14.930 6.896 -7.569 1.00 41.13 C ATOM 163 C PRO A 10 16.069 6.231 -6.804 1.00 44.23 C ATOM 164 O PRO A 10 16.421 5.081 -7.070 1.00 42.11 O ATOM 165 CB PRO A 10 15.425 7.414 -8.922 1.00 71.11 C ATOM 166 CG PRO A 10 15.762 8.845 -8.680 1.00 30.41 C ATOM 167 CD PRO A 10 14.787 9.330 -7.643 1.00 24.24 C ATOM 0 HA PRO A 10 14.156 6.132 -7.646 1.00 41.13 H new ATOM 0 HB2 PRO A 10 16.295 6.855 -9.265 1.00 71.11 H new ATOM 0 HB3 PRO A 10 14.658 7.312 -9.690 1.00 71.11 H new ATOM 0 HG2 PRO A 10 16.789 8.950 -8.330 1.00 30.41 H new ATOM 0 HG3 PRO A 10 15.677 9.427 -9.598 1.00 30.41 H new ATOM 0 HD2 PRO A 10 15.233 10.082 -6.992 1.00 24.24 H new ATOM 0 HD3 PRO A 10 13.908 9.785 -8.100 1.00 24.24 H new ATOM 175 N LEU A 11 16.642 6.961 -5.854 1.00 24.14 N ATOM 176 CA LEU A 11 17.743 6.441 -5.049 1.00 14.32 C ATOM 177 C LEU A 11 17.381 5.091 -4.439 1.00 71.44 C ATOM 178 O LEU A 11 18.165 4.143 -4.494 1.00 3.11 O ATOM 179 CB LEU A 11 18.103 7.433 -3.942 1.00 3.15 C ATOM 180 CG LEU A 11 19.568 7.447 -3.504 1.00 45.33 C ATOM 181 CD1 LEU A 11 20.037 6.041 -3.163 1.00 45.52 C ATOM 182 CD2 LEU A 11 20.443 8.054 -4.591 1.00 45.43 C ATOM 0 H LEU A 11 16.363 7.914 -5.622 1.00 24.14 H new ATOM 0 HA LEU A 11 18.605 6.305 -5.702 1.00 14.32 H new ATOM 0 HB2 LEU A 11 17.835 8.435 -4.278 1.00 3.15 H new ATOM 0 HB3 LEU A 11 17.486 7.214 -3.071 1.00 3.15 H new ATOM 0 HG LEU A 11 19.654 8.063 -2.609 1.00 45.33 H new ATOM 0 HD11 LEU A 11 21.082 6.071 -2.854 1.00 45.52 H new ATOM 0 HD12 LEU A 11 19.429 5.642 -2.351 1.00 45.52 H new ATOM 0 HD13 LEU A 11 19.937 5.401 -4.040 1.00 45.52 H new ATOM 0 HD21 LEU A 11 21.482 8.056 -4.263 1.00 45.43 H new ATOM 0 HD22 LEU A 11 20.352 7.464 -5.503 1.00 45.43 H new ATOM 0 HD23 LEU A 11 20.122 9.077 -4.787 1.00 45.43 H new ATOM 194 N PHE A 12 16.187 5.009 -3.861 1.00 23.20 N ATOM 195 CA PHE A 12 15.721 3.774 -3.242 1.00 74.43 C ATOM 196 C PHE A 12 14.851 2.975 -4.210 1.00 4.44 C ATOM 197 O PHE A 12 13.927 2.275 -3.798 1.00 43.31 O ATOM 198 CB PHE A 12 14.933 4.083 -1.967 1.00 60.44 C ATOM 199 CG PHE A 12 15.386 3.288 -0.776 1.00 12.43 C ATOM 200 CD1 PHE A 12 15.413 1.904 -0.819 1.00 33.21 C ATOM 201 CD2 PHE A 12 15.784 3.927 0.388 1.00 61.40 C ATOM 202 CE1 PHE A 12 15.829 1.170 0.276 1.00 62.11 C ATOM 203 CE2 PHE A 12 16.202 3.198 1.486 1.00 51.04 C ATOM 204 CZ PHE A 12 16.223 1.818 1.430 1.00 43.10 C ATOM 0 H PHE A 12 15.525 5.783 -3.809 1.00 23.20 H new ATOM 0 HA PHE A 12 16.594 3.174 -2.985 1.00 74.43 H new ATOM 0 HB2 PHE A 12 15.025 5.145 -1.741 1.00 60.44 H new ATOM 0 HB3 PHE A 12 13.876 3.885 -2.145 1.00 60.44 H new ATOM 0 HD1 PHE A 12 15.105 1.392 -1.719 1.00 33.21 H new ATOM 0 HD2 PHE A 12 15.767 5.006 0.438 1.00 61.40 H new ATOM 0 HE1 PHE A 12 15.846 0.091 0.229 1.00 62.11 H new ATOM 0 HE2 PHE A 12 16.512 3.707 2.387 1.00 51.04 H new ATOM 0 HZ PHE A 12 16.547 1.247 2.287 1.00 43.10 H new ATOM 214 N GLY A 13 15.155 3.087 -5.499 1.00 41.43 N ATOM 215 CA GLY A 13 14.393 2.372 -6.506 1.00 14.12 C ATOM 216 C GLY A 13 15.015 1.037 -6.864 1.00 52.25 C ATOM 217 O GLY A 13 14.897 0.573 -7.999 1.00 10.22 O ATOM 0 H GLY A 13 15.916 3.660 -5.864 1.00 41.43 H new ATOM 0 HA2 GLY A 13 13.378 2.211 -6.143 1.00 14.12 H new ATOM 0 HA3 GLY A 13 14.317 2.986 -7.403 1.00 14.12 H new ATOM 221 N LYS A 14 15.681 0.418 -5.896 1.00 61.42 N ATOM 222 CA LYS A 14 16.325 -0.872 -6.114 1.00 64.03 C ATOM 223 C LYS A 14 15.294 -1.948 -6.437 1.00 33.11 C ATOM 224 O LYS A 14 15.577 -2.893 -7.172 1.00 22.34 O ATOM 225 CB LYS A 14 17.132 -1.278 -4.879 1.00 11.15 C ATOM 226 CG LYS A 14 18.314 -0.367 -4.597 1.00 40.45 C ATOM 227 CD LYS A 14 18.837 -0.552 -3.183 1.00 64.31 C ATOM 228 CE LYS A 14 20.024 -1.504 -3.148 1.00 54.32 C ATOM 229 NZ LYS A 14 19.944 -2.447 -1.999 1.00 24.13 N ATOM 0 H LYS A 14 15.789 0.789 -4.952 1.00 61.42 H new ATOM 0 HA LYS A 14 16.999 -0.773 -6.965 1.00 64.03 H new ATOM 0 HB2 LYS A 14 16.473 -1.283 -4.011 1.00 11.15 H new ATOM 0 HB3 LYS A 14 17.494 -2.298 -5.011 1.00 11.15 H new ATOM 0 HG2 LYS A 14 19.112 -0.573 -5.311 1.00 40.45 H new ATOM 0 HG3 LYS A 14 18.017 0.672 -4.743 1.00 40.45 H new ATOM 0 HD2 LYS A 14 19.132 0.414 -2.774 1.00 64.31 H new ATOM 0 HD3 LYS A 14 18.041 -0.938 -2.547 1.00 64.31 H new ATOM 0 HE2 LYS A 14 20.064 -2.069 -4.079 1.00 54.32 H new ATOM 0 HE3 LYS A 14 20.948 -0.930 -3.083 1.00 54.32 H new ATOM 0 HZ1 LYS A 14 20.770 -3.079 -2.010 1.00 24.13 H new ATOM 0 HZ2 LYS A 14 19.931 -1.909 -1.109 1.00 24.13 H new ATOM 0 HZ3 LYS A 14 19.075 -3.013 -2.074 1.00 24.13 H new ATOM 243 N GLY A 15 14.094 -1.797 -5.883 1.00 42.23 N ATOM 244 CA GLY A 15 13.038 -2.762 -6.125 1.00 63.54 C ATOM 245 C GLY A 15 11.903 -2.186 -6.948 1.00 62.35 C ATOM 246 O GLY A 15 10.732 -2.377 -6.623 1.00 62.34 O ATOM 0 H GLY A 15 13.835 -1.023 -5.271 1.00 42.23 H new ATOM 0 HA2 GLY A 15 13.453 -3.628 -6.640 1.00 63.54 H new ATOM 0 HA3 GLY A 15 12.648 -3.116 -5.171 1.00 63.54 H new ATOM 250 N GLY A 16 12.250 -1.477 -8.018 1.00 45.30 N ATOM 251 CA GLY A 16 11.240 -0.880 -8.872 1.00 44.03 C ATOM 252 C GLY A 16 10.715 -1.849 -9.913 1.00 11.02 C ATOM 253 O GLY A 16 11.429 -2.216 -10.845 1.00 64.33 O ATOM 0 H GLY A 16 13.213 -1.306 -8.309 1.00 45.30 H new ATOM 0 HA2 GLY A 16 10.411 -0.527 -8.258 1.00 44.03 H new ATOM 0 HA3 GLY A 16 11.661 -0.007 -9.372 1.00 44.03 H new TER 257 GLY A 16