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= -0.0797 (180deg=-0.826) USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= -0.0243 (180deg=-0.0955) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 CYS SG : rot 161:sc= 0.553 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 5.135 -2.378 -1.978 1.00 0.10 N ATOM 2 CA VAL A 1 4.913 -1.297 -1.024 1.00 64.44 C ATOM 3 C VAL A 1 5.609 -0.017 -1.473 1.00 70.11 C ATOM 4 O VAL A 1 5.182 1.086 -1.133 1.00 35.51 O ATOM 5 CB VAL A 1 5.417 -1.677 0.381 1.00 41.22 C ATOM 6 CG1 VAL A 1 5.114 -0.566 1.375 1.00 61.12 C ATOM 7 CG2 VAL A 1 4.797 -2.991 0.832 1.00 43.23 C ATOM 0 H1 VAL A 1 4.428 -3.125 -1.827 1.00 0.10 H new ATOM 0 H2 VAL A 1 5.048 -2.010 -2.947 1.00 0.10 H new ATOM 0 H3 VAL A 1 6.088 -2.771 -1.842 1.00 0.10 H new ATOM 0 HA VAL A 1 3.837 -1.127 -0.982 1.00 64.44 H new ATOM 0 HB VAL A 1 6.498 -1.808 0.337 1.00 41.22 H new ATOM 0 HG11 VAL A 1 5.477 -0.852 2.362 1.00 61.12 H new ATOM 0 HG12 VAL A 1 5.610 0.351 1.058 1.00 61.12 H new ATOM 0 HG13 VAL A 1 4.038 -0.400 1.418 1.00 61.12 H new ATOM 0 HG21 VAL A 1 5.164 -3.244 1.827 1.00 43.23 H new ATOM 0 HG22 VAL A 1 3.712 -2.891 0.860 1.00 43.23 H new ATOM 0 HG23 VAL A 1 5.070 -3.781 0.133 1.00 43.23 H new ATOM 17 N ALA A 2 6.684 -0.172 -2.240 1.00 15.43 N ATOM 18 CA ALA A 2 7.437 0.972 -2.738 1.00 4.33 C ATOM 19 C ALA A 2 7.416 1.023 -4.262 1.00 30.53 C ATOM 20 O ALA A 2 8.377 1.465 -4.891 1.00 51.41 O ATOM 21 CB ALA A 2 8.871 0.921 -2.230 1.00 13.45 C ATOM 0 H ALA A 2 7.052 -1.078 -2.529 1.00 15.43 H new ATOM 0 HA ALA A 2 6.962 1.879 -2.364 1.00 4.33 H new ATOM 0 HB1 ALA A 2 9.422 1.781 -2.610 1.00 13.45 H new ATOM 0 HB2 ALA A 2 8.872 0.941 -1.140 1.00 13.45 H new ATOM 0 HB3 ALA A 2 9.347 0.004 -2.576 1.00 13.45 H new ATOM 27 N ARG A 3 6.315 0.565 -4.849 1.00 12.33 N ATOM 28 CA ARG A 3 6.170 0.557 -6.299 1.00 73.44 C ATOM 29 C ARG A 3 6.274 1.970 -6.865 1.00 0.13 C ATOM 30 O ARG A 3 6.750 2.169 -7.982 1.00 12.45 O ATOM 31 CB ARG A 3 4.829 -0.065 -6.695 1.00 42.14 C ATOM 32 CG ARG A 3 3.631 0.606 -6.044 1.00 32.40 C ATOM 33 CD ARG A 3 2.396 -0.280 -6.104 1.00 51.25 C ATOM 34 NE ARG A 3 1.682 -0.311 -4.831 1.00 22.43 N ATOM 35 CZ ARG A 3 0.436 -0.752 -4.697 1.00 40.34 C ATOM 36 NH1 ARG A 3 -0.231 -1.195 -5.754 1.00 65.41 N ATOM 37 NH2 ARG A 3 -0.146 -0.749 -3.505 1.00 22.12 N ATOM 0 H ARG A 3 5.511 0.195 -4.342 1.00 12.33 H new ATOM 0 HA ARG A 3 6.979 -0.043 -6.716 1.00 73.44 H new ATOM 0 HB2 ARG A 3 4.720 -0.013 -7.778 1.00 42.14 H new ATOM 0 HB3 ARG A 3 4.834 -1.121 -6.425 1.00 42.14 H new ATOM 0 HG2 ARG A 3 3.863 0.839 -5.005 1.00 32.40 H new ATOM 0 HG3 ARG A 3 3.426 1.552 -6.545 1.00 32.40 H new ATOM 0 HD2 ARG A 3 1.728 0.082 -6.885 1.00 51.25 H new ATOM 0 HD3 ARG A 3 2.690 -1.293 -6.380 1.00 51.25 H new ATOM 0 HE ARG A 3 2.167 0.024 -3.998 1.00 22.43 H new ATOM 0 HH11 ARG A 3 0.213 -1.198 -6.673 1.00 65.41 H new ATOM 0 HH12 ARG A 3 -1.188 -1.533 -5.648 1.00 65.41 H new ATOM 0 HH21 ARG A 3 0.363 -0.408 -2.690 1.00 22.12 H new ATOM 0 HH22 ARG A 3 -1.103 -1.088 -3.404 1.00 22.12 H new ATOM 51 N GLY A 4 5.825 2.949 -6.085 1.00 31.24 N ATOM 52 CA GLY A 4 5.876 4.331 -6.525 1.00 31.34 C ATOM 53 C GLY A 4 6.870 5.155 -5.731 1.00 42.44 C ATOM 54 O GLY A 4 6.652 6.344 -5.495 1.00 64.33 O ATOM 0 H GLY A 4 5.427 2.809 -5.156 1.00 31.24 H new ATOM 0 HA2 GLY A 4 6.143 4.363 -7.581 1.00 31.34 H new ATOM 0 HA3 GLY A 4 4.885 4.775 -6.433 1.00 31.34 H new ATOM 58 N TRP A 5 7.963 4.524 -5.318 1.00 40.11 N ATOM 59 CA TRP A 5 8.994 5.208 -4.545 1.00 31.51 C ATOM 60 C TRP A 5 10.320 5.221 -5.298 1.00 13.04 C ATOM 61 O TRP A 5 11.390 5.190 -4.690 1.00 64.15 O ATOM 62 CB TRP A 5 9.172 4.531 -3.185 1.00 3.44 C ATOM 63 CG TRP A 5 9.198 5.498 -2.040 1.00 15.15 C ATOM 64 CD1 TRP A 5 10.297 5.924 -1.351 1.00 1.04 C ATOM 65 CD2 TRP A 5 8.072 6.157 -1.449 1.00 53.15 C ATOM 66 NE1 TRP A 5 9.923 6.808 -0.368 1.00 14.23 N ATOM 67 CE2 TRP A 5 8.563 6.969 -0.408 1.00 71.31 C ATOM 68 CE3 TRP A 5 6.697 6.142 -1.701 1.00 2.44 C ATOM 69 CZ2 TRP A 5 7.727 7.755 0.380 1.00 53.11 C ATOM 70 CZ3 TRP A 5 5.869 6.923 -0.917 1.00 54.15 C ATOM 71 CH2 TRP A 5 6.385 7.721 0.112 1.00 41.20 C ATOM 0 H TRP A 5 8.159 3.541 -5.505 1.00 40.11 H new ATOM 0 HA TRP A 5 8.675 6.239 -4.391 1.00 31.51 H new ATOM 0 HB2 TRP A 5 8.361 3.819 -3.032 1.00 3.44 H new ATOM 0 HB3 TRP A 5 10.100 3.960 -3.190 1.00 3.44 H new ATOM 0 HD1 TRP A 5 11.312 5.612 -1.550 1.00 1.04 H new ATOM 0 HE1 TRP A 5 10.555 7.270 0.286 1.00 14.23 H new ATOM 0 HE3 TRP A 5 6.289 5.532 -2.493 1.00 2.44 H new ATOM 0 HZ2 TRP A 5 8.123 8.370 1.175 1.00 53.11 H new ATOM 0 HZ3 TRP A 5 4.805 6.918 -1.101 1.00 54.15 H new ATOM 0 HH2 TRP A 5 5.711 8.321 0.705 1.00 41.20 H new ATOM 82 N LYS A 6 10.242 5.268 -6.623 1.00 62.12 N ATOM 83 CA LYS A 6 11.436 5.287 -7.460 1.00 2.12 C ATOM 84 C LYS A 6 11.569 6.621 -8.187 1.00 44.22 C ATOM 85 O LYS A 6 12.678 7.074 -8.474 1.00 55.50 O ATOM 86 CB LYS A 6 11.391 4.143 -8.475 1.00 22.20 C ATOM 87 CG LYS A 6 10.132 4.132 -9.324 1.00 34.24 C ATOM 88 CD LYS A 6 10.443 4.393 -10.788 1.00 2.44 C ATOM 89 CE LYS A 6 10.577 3.096 -11.570 1.00 30.35 C ATOM 90 NZ LYS A 6 11.648 2.222 -11.015 1.00 34.31 N ATOM 0 H LYS A 6 9.364 5.294 -7.141 1.00 62.12 H new ATOM 0 HA LYS A 6 12.304 5.157 -6.814 1.00 2.12 H new ATOM 0 HB2 LYS A 6 12.260 4.215 -9.129 1.00 22.20 H new ATOM 0 HB3 LYS A 6 11.469 3.194 -7.944 1.00 22.20 H new ATOM 0 HG2 LYS A 6 9.633 3.168 -9.224 1.00 34.24 H new ATOM 0 HG3 LYS A 6 9.439 4.889 -8.958 1.00 34.24 H new ATOM 0 HD2 LYS A 6 9.653 5.003 -11.226 1.00 2.44 H new ATOM 0 HD3 LYS A 6 11.368 4.964 -10.868 1.00 2.44 H new ATOM 0 HE2 LYS A 6 9.627 2.562 -11.553 1.00 30.35 H new ATOM 0 HE3 LYS A 6 10.797 3.322 -12.613 1.00 30.35 H new ATOM 0 HZ1 LYS A 6 11.766 1.388 -11.625 1.00 34.31 H new ATOM 0 HZ2 LYS A 6 12.542 2.751 -10.976 1.00 34.31 H new ATOM 0 HZ3 LYS A 6 11.385 1.916 -10.057 1.00 34.31 H new ATOM 104 N ARG A 7 10.434 7.246 -8.481 1.00 73.45 N ATOM 105 CA ARG A 7 10.424 8.528 -9.175 1.00 64.11 C ATOM 106 C ARG A 7 11.072 9.613 -8.320 1.00 52.20 C ATOM 107 O ARG A 7 12.201 10.030 -8.577 1.00 4.20 O ATOM 108 CB ARG A 7 8.991 8.930 -9.529 1.00 64.23 C ATOM 109 CG ARG A 7 8.436 8.201 -10.742 1.00 24.41 C ATOM 110 CD ARG A 7 9.059 8.711 -12.032 1.00 61.20 C ATOM 111 NE ARG A 7 8.048 9.067 -13.024 1.00 4.50 N ATOM 112 CZ ARG A 7 7.373 10.211 -13.007 1.00 2.33 C ATOM 113 NH1 ARG A 7 7.600 11.105 -12.054 1.00 24.32 N ATOM 114 NH2 ARG A 7 6.469 10.464 -13.944 1.00 70.44 N ATOM 0 H ARG A 7 9.509 6.885 -8.249 1.00 73.45 H new ATOM 0 HA ARG A 7 11.001 8.420 -10.094 1.00 64.11 H new ATOM 0 HB2 ARG A 7 8.346 8.736 -8.672 1.00 64.23 H new ATOM 0 HB3 ARG A 7 8.959 10.004 -9.715 1.00 64.23 H new ATOM 0 HG2 ARG A 7 8.625 7.132 -10.643 1.00 24.41 H new ATOM 0 HG3 ARG A 7 7.355 8.331 -10.783 1.00 24.41 H new ATOM 0 HD2 ARG A 7 9.678 9.582 -11.816 1.00 61.20 H new ATOM 0 HD3 ARG A 7 9.718 7.946 -12.444 1.00 61.20 H new ATOM 0 HE ARG A 7 7.849 8.401 -13.771 1.00 4.50 H new ATOM 0 HH11 ARG A 7 8.294 10.915 -11.331 1.00 24.32 H new ATOM 0 HH12 ARG A 7 7.080 11.983 -12.044 1.00 24.32 H new ATOM 0 HH21 ARG A 7 6.291 9.780 -14.679 1.00 70.44 H new ATOM 0 HH22 ARG A 7 5.952 11.343 -13.929 1.00 70.44 H new ATOM 128 N LYS A 8 10.348 10.067 -7.302 1.00 44.42 N ATOM 129 CA LYS A 8 10.851 11.104 -6.408 1.00 20.41 C ATOM 130 C LYS A 8 12.029 10.589 -5.586 1.00 74.13 C ATOM 131 O LYS A 8 12.892 11.362 -5.169 1.00 54.32 O ATOM 132 CB LYS A 8 9.737 11.586 -5.476 1.00 22.22 C ATOM 133 CG LYS A 8 8.434 11.891 -6.193 1.00 54.30 C ATOM 134 CD LYS A 8 7.358 10.874 -5.852 1.00 32.21 C ATOM 135 CE LYS A 8 6.317 10.772 -6.956 1.00 71.32 C ATOM 136 NZ LYS A 8 5.137 9.968 -6.534 1.00 31.44 N ATOM 0 H LYS A 8 9.411 9.733 -7.076 1.00 44.42 H new ATOM 0 HA LYS A 8 11.194 11.940 -7.018 1.00 20.41 H new ATOM 0 HB2 LYS A 8 9.555 10.825 -4.717 1.00 22.22 H new ATOM 0 HB3 LYS A 8 10.073 12.482 -4.954 1.00 22.22 H new ATOM 0 HG2 LYS A 8 8.092 12.889 -5.919 1.00 54.30 H new ATOM 0 HG3 LYS A 8 8.603 11.896 -7.270 1.00 54.30 H new ATOM 0 HD2 LYS A 8 7.816 9.898 -5.691 1.00 32.21 H new ATOM 0 HD3 LYS A 8 6.873 11.156 -4.918 1.00 32.21 H new ATOM 0 HE2 LYS A 8 5.991 11.772 -7.241 1.00 71.32 H new ATOM 0 HE3 LYS A 8 6.768 10.319 -7.839 1.00 71.32 H new ATOM 0 HZ1 LYS A 8 4.451 9.922 -7.314 1.00 31.44 H new ATOM 0 HZ2 LYS A 8 5.443 9.006 -6.286 1.00 31.44 H new ATOM 0 HZ3 LYS A 8 4.691 10.414 -5.707 1.00 31.44 H new ATOM 150 N CYS A 9 12.058 9.281 -5.359 1.00 24.41 N ATOM 151 CA CYS A 9 13.131 8.663 -4.588 1.00 22.25 C ATOM 152 C CYS A 9 13.918 7.676 -5.444 1.00 41.20 C ATOM 153 O CYS A 9 13.814 6.459 -5.287 1.00 40.53 O ATOM 154 CB CYS A 9 12.560 7.950 -3.361 1.00 62.30 C ATOM 155 SG CYS A 9 11.837 9.061 -2.131 1.00 62.42 S ATOM 0 H CYS A 9 11.351 8.628 -5.697 1.00 24.41 H new ATOM 0 HA CYS A 9 13.809 9.451 -4.259 1.00 22.25 H new ATOM 0 HB2 CYS A 9 11.798 7.242 -3.687 1.00 62.30 H new ATOM 0 HB3 CYS A 9 13.353 7.370 -2.889 1.00 62.30 H new ATOM 0 HG CYS A 9 11.038 8.389 -1.356 1.00 62.42 H new ATOM 161 N PRO A 10 14.724 8.211 -6.374 1.00 20.35 N ATOM 162 CA PRO A 10 15.544 7.395 -7.274 1.00 74.05 C ATOM 163 C PRO A 10 16.686 6.696 -6.545 1.00 72.35 C ATOM 164 O PRO A 10 17.255 5.725 -7.048 1.00 13.35 O ATOM 165 CB PRO A 10 16.093 8.415 -8.275 1.00 73.33 C ATOM 166 CG PRO A 10 16.082 9.710 -7.540 1.00 44.42 C ATOM 167 CD PRO A 10 14.898 9.653 -6.616 1.00 74.21 C ATOM 0 HA PRO A 10 14.968 6.592 -7.734 1.00 74.05 H new ATOM 0 HB2 PRO A 10 17.100 8.151 -8.597 1.00 73.33 H new ATOM 0 HB3 PRO A 10 15.474 8.463 -9.171 1.00 73.33 H new ATOM 0 HG2 PRO A 10 17.007 9.849 -6.980 1.00 44.42 H new ATOM 0 HG3 PRO A 10 15.998 10.549 -8.230 1.00 44.42 H new ATOM 0 HD2 PRO A 10 15.085 10.196 -5.690 1.00 74.21 H new ATOM 0 HD3 PRO A 10 14.011 10.094 -7.071 1.00 74.21 H new ATOM 175 N LEU A 11 17.017 7.193 -5.359 1.00 51.52 N ATOM 176 CA LEU A 11 18.092 6.616 -4.560 1.00 32.41 C ATOM 177 C LEU A 11 17.757 5.185 -4.150 1.00 10.22 C ATOM 178 O LEU A 11 18.584 4.282 -4.276 1.00 43.20 O ATOM 179 CB LEU A 11 18.344 7.469 -3.316 1.00 4.11 C ATOM 180 CG LEU A 11 19.780 7.482 -2.791 1.00 24.43 C ATOM 181 CD1 LEU A 11 20.292 6.062 -2.601 1.00 34.14 C ATOM 182 CD2 LEU A 11 20.688 8.255 -3.737 1.00 34.24 C ATOM 0 H LEU A 11 16.556 7.995 -4.929 1.00 51.52 H new ATOM 0 HA LEU A 11 18.995 6.598 -5.170 1.00 32.41 H new ATOM 0 HB2 LEU A 11 18.050 8.495 -3.538 1.00 4.11 H new ATOM 0 HB3 LEU A 11 17.690 7.115 -2.519 1.00 4.11 H new ATOM 0 HG LEU A 11 19.787 7.982 -1.823 1.00 24.43 H new ATOM 0 HD11 LEU A 11 21.315 6.091 -2.227 1.00 34.14 H new ATOM 0 HD12 LEU A 11 19.658 5.540 -1.884 1.00 34.14 H new ATOM 0 HD13 LEU A 11 20.270 5.536 -3.556 1.00 34.14 H new ATOM 0 HD21 LEU A 11 21.706 8.253 -3.347 1.00 34.24 H new ATOM 0 HD22 LEU A 11 20.675 7.784 -4.720 1.00 34.24 H new ATOM 0 HD23 LEU A 11 20.334 9.282 -3.823 1.00 34.24 H new ATOM 194 N PHE A 12 16.538 4.986 -3.660 1.00 72.51 N ATOM 195 CA PHE A 12 16.093 3.664 -3.233 1.00 14.44 C ATOM 196 C PHE A 12 14.965 3.155 -4.126 1.00 24.20 C ATOM 197 O PHE A 12 13.895 2.786 -3.644 1.00 50.54 O ATOM 198 CB PHE A 12 15.625 3.707 -1.776 1.00 53.14 C ATOM 199 CG PHE A 12 16.751 3.793 -0.787 1.00 4.40 C ATOM 200 CD1 PHE A 12 17.751 2.834 -0.769 1.00 74.34 C ATOM 201 CD2 PHE A 12 16.811 4.834 0.126 1.00 41.00 C ATOM 202 CE1 PHE A 12 18.789 2.910 0.139 1.00 2.35 C ATOM 203 CE2 PHE A 12 17.847 4.916 1.037 1.00 43.12 C ATOM 204 CZ PHE A 12 18.837 3.952 1.044 1.00 12.55 C ATOM 0 H PHE A 12 15.841 5.722 -3.549 1.00 72.51 H new ATOM 0 HA PHE A 12 16.937 2.979 -3.317 1.00 14.44 H new ATOM 0 HB2 PHE A 12 14.966 4.565 -1.640 1.00 53.14 H new ATOM 0 HB3 PHE A 12 15.035 2.815 -1.566 1.00 53.14 H new ATOM 0 HD1 PHE A 12 17.718 2.017 -1.474 1.00 74.34 H new ATOM 0 HD2 PHE A 12 16.039 5.590 0.126 1.00 41.00 H new ATOM 0 HE1 PHE A 12 19.562 2.156 0.141 1.00 2.35 H new ATOM 0 HE2 PHE A 12 17.883 5.733 1.743 1.00 43.12 H new ATOM 0 HZ PHE A 12 19.647 4.013 1.756 1.00 12.55 H new ATOM 214 N GLY A 13 15.215 3.138 -5.432 1.00 21.51 N ATOM 215 CA GLY A 13 14.213 2.673 -6.373 1.00 33.43 C ATOM 216 C GLY A 13 14.391 1.212 -6.735 1.00 62.41 C ATOM 217 O GLY A 13 13.935 0.765 -7.788 1.00 21.32 O ATOM 0 H GLY A 13 16.093 3.438 -5.855 1.00 21.51 H new ATOM 0 HA2 GLY A 13 13.221 2.820 -5.945 1.00 33.43 H new ATOM 0 HA3 GLY A 13 14.262 3.277 -7.279 1.00 33.43 H new ATOM 221 N LYS A 14 15.058 0.464 -5.862 1.00 42.31 N ATOM 222 CA LYS A 14 15.297 -0.955 -6.095 1.00 23.15 C ATOM 223 C LYS A 14 13.983 -1.727 -6.144 1.00 32.44 C ATOM 224 O LYS A 14 13.877 -2.749 -6.821 1.00 55.42 O ATOM 225 CB LYS A 14 16.197 -1.528 -4.997 1.00 61.23 C ATOM 226 CG LYS A 14 17.582 -0.906 -4.960 1.00 1.12 C ATOM 227 CD LYS A 14 18.297 -1.215 -3.655 1.00 42.02 C ATOM 228 CE LYS A 14 19.422 -2.218 -3.860 1.00 44.43 C ATOM 229 NZ LYS A 14 18.972 -3.615 -3.611 1.00 63.13 N ATOM 0 H LYS A 14 15.443 0.818 -4.986 1.00 42.31 H new ATOM 0 HA LYS A 14 15.796 -1.061 -7.058 1.00 23.15 H new ATOM 0 HB2 LYS A 14 15.716 -1.380 -4.030 1.00 61.23 H new ATOM 0 HB3 LYS A 14 16.295 -2.604 -5.143 1.00 61.23 H new ATOM 0 HG2 LYS A 14 18.172 -1.280 -5.797 1.00 1.12 H new ATOM 0 HG3 LYS A 14 17.500 0.174 -5.085 1.00 1.12 H new ATOM 0 HD2 LYS A 14 18.701 -0.295 -3.233 1.00 42.02 H new ATOM 0 HD3 LYS A 14 17.583 -1.610 -2.932 1.00 42.02 H new ATOM 0 HE2 LYS A 14 19.801 -2.135 -4.878 1.00 44.43 H new ATOM 0 HE3 LYS A 14 20.249 -1.978 -3.191 1.00 44.43 H new ATOM 0 HZ1 LYS A 14 19.767 -4.268 -3.761 1.00 63.13 H new ATOM 0 HZ2 LYS A 14 18.633 -3.701 -2.631 1.00 63.13 H new ATOM 0 HZ3 LYS A 14 18.200 -3.853 -4.266 1.00 63.13 H new ATOM 243 N GLY A 15 12.983 -1.231 -5.421 1.00 74.32 N ATOM 244 CA GLY A 15 11.688 -1.887 -5.398 1.00 2.12 C ATOM 245 C GLY A 15 11.087 -2.034 -6.782 1.00 5.33 C ATOM 246 O GLY A 15 10.317 -2.958 -7.037 1.00 23.51 O ATOM 0 H GLY A 15 13.046 -0.387 -4.851 1.00 74.32 H new ATOM 0 HA2 GLY A 15 11.792 -2.872 -4.944 1.00 2.12 H new ATOM 0 HA3 GLY A 15 11.006 -1.316 -4.768 1.00 2.12 H new ATOM 250 N GLY A 16 11.439 -1.117 -7.678 1.00 64.25 N ATOM 251 CA GLY A 16 10.919 -1.166 -9.032 1.00 51.33 C ATOM 252 C GLY A 16 9.467 -0.738 -9.111 1.00 11.11 C ATOM 253 O GLY A 16 9.135 0.412 -8.822 1.00 21.43 O ATOM 0 H GLY A 16 12.075 -0.342 -7.491 1.00 64.25 H new ATOM 0 HA2 GLY A 16 11.520 -0.521 -9.672 1.00 51.33 H new ATOM 0 HA3 GLY A 16 11.017 -2.180 -9.419 1.00 51.33 H new TER 257 GLY A 16