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+ 144:sc= -0.32 (180deg=-0.53) 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 1.329 0.000 0.000 1.00 3.00 N ATOM 2 CA VAL A 1 2.094 -0.002 -1.242 1.00 12.15 C ATOM 3 C VAL A 1 2.930 1.266 -1.374 1.00 24.34 C ATOM 4 O VAL A 1 2.499 2.350 -0.983 1.00 20.13 O ATOM 5 CB VAL A 1 1.171 -0.125 -2.469 1.00 21.14 C ATOM 6 CG1 VAL A 1 0.587 -1.527 -2.559 1.00 14.52 C ATOM 7 CG2 VAL A 1 0.067 0.919 -2.411 1.00 53.43 C ATOM 0 H1 VAL A 1 0.404 -0.447 -0.161 1.00 3.00 H new ATOM 0 H2 VAL A 1 1.848 -0.531 0.728 1.00 3.00 H new ATOM 0 H3 VAL A 1 1.189 0.980 0.320 1.00 3.00 H new ATOM 0 HA VAL A 1 2.755 -0.868 -1.206 1.00 12.15 H new ATOM 0 HB VAL A 1 1.762 0.055 -3.367 1.00 21.14 H new ATOM 0 HG11 VAL A 1 -0.062 -1.595 -3.432 1.00 14.52 H new ATOM 0 HG12 VAL A 1 1.395 -2.253 -2.650 1.00 14.52 H new ATOM 0 HG13 VAL A 1 0.009 -1.739 -1.659 1.00 14.52 H new ATOM 0 HG21 VAL A 1 -0.576 0.818 -3.285 1.00 53.43 H new ATOM 0 HG22 VAL A 1 -0.524 0.773 -1.507 1.00 53.43 H new ATOM 0 HG23 VAL A 1 0.509 1.915 -2.399 1.00 53.43 H new ATOM 17 N ALA A 2 4.130 1.121 -1.928 1.00 13.51 N ATOM 18 CA ALA A 2 5.026 2.255 -2.114 1.00 44.33 C ATOM 19 C ALA A 2 5.339 2.471 -3.591 1.00 50.12 C ATOM 20 O ALA A 2 6.489 2.355 -4.015 1.00 71.14 O ATOM 21 CB ALA A 2 6.311 2.047 -1.326 1.00 0.41 C ATOM 0 H ALA A 2 4.503 0.230 -2.255 1.00 13.51 H new ATOM 0 HA ALA A 2 4.524 3.148 -1.741 1.00 44.33 H new ATOM 0 HB1 ALA A 2 6.971 2.902 -1.474 1.00 0.41 H new ATOM 0 HB2 ALA A 2 6.076 1.949 -0.266 1.00 0.41 H new ATOM 0 HB3 ALA A 2 6.808 1.141 -1.673 1.00 0.41 H new ATOM 27 N ARG A 3 4.309 2.785 -4.370 1.00 34.24 N ATOM 28 CA ARG A 3 4.474 3.015 -5.800 1.00 34.32 C ATOM 29 C ARG A 3 5.471 4.140 -6.058 1.00 12.50 C ATOM 30 O ARG A 3 6.122 4.179 -7.101 1.00 3.42 O ATOM 31 CB ARG A 3 3.127 3.354 -6.442 1.00 44.21 C ATOM 32 CG ARG A 3 2.178 2.170 -6.529 1.00 43.24 C ATOM 33 CD ARG A 3 0.847 2.473 -5.860 1.00 21.25 C ATOM 34 NE ARG A 3 -0.145 2.965 -6.811 1.00 73.34 N ATOM 35 CZ ARG A 3 -1.398 3.257 -6.482 1.00 35.24 C ATOM 36 NH1 ARG A 3 -1.810 3.108 -5.230 1.00 70.41 N ATOM 37 NH2 ARG A 3 -2.243 3.700 -7.404 1.00 62.35 N ATOM 0 H ARG A 3 3.351 2.886 -4.035 1.00 34.24 H new ATOM 0 HA ARG A 3 4.862 2.100 -6.248 1.00 34.32 H new ATOM 0 HB2 ARG A 3 2.651 4.149 -5.868 1.00 44.21 H new ATOM 0 HB3 ARG A 3 3.300 3.744 -7.445 1.00 44.21 H new ATOM 0 HG2 ARG A 3 2.011 1.913 -7.575 1.00 43.24 H new ATOM 0 HG3 ARG A 3 2.635 1.301 -6.056 1.00 43.24 H new ATOM 0 HD2 ARG A 3 0.470 1.571 -5.378 1.00 21.25 H new ATOM 0 HD3 ARG A 3 0.996 3.215 -5.076 1.00 21.25 H new ATOM 0 HE ARG A 3 0.140 3.092 -7.782 1.00 73.34 H new ATOM 0 HH11 ARG A 3 -1.164 2.768 -4.517 1.00 70.41 H new ATOM 0 HH12 ARG A 3 -2.773 3.333 -4.980 1.00 70.41 H new ATOM 0 HH21 ARG A 3 -1.931 3.817 -8.368 1.00 62.35 H new ATOM 0 HH22 ARG A 3 -3.205 3.924 -7.149 1.00 62.35 H new ATOM 51 N GLY A 4 5.584 5.056 -5.100 1.00 33.41 N ATOM 52 CA GLY A 4 6.502 6.170 -5.243 1.00 25.20 C ATOM 53 C GLY A 4 7.824 5.925 -4.542 1.00 42.04 C ATOM 54 O GLY A 4 8.507 6.869 -4.145 1.00 24.44 O ATOM 0 H GLY A 4 5.056 5.046 -4.228 1.00 33.41 H new ATOM 0 HA2 GLY A 4 6.684 6.353 -6.302 1.00 25.20 H new ATOM 0 HA3 GLY A 4 6.041 7.071 -4.838 1.00 25.20 H new ATOM 58 N TRP A 5 8.185 4.656 -4.390 1.00 35.04 N ATOM 59 CA TRP A 5 9.433 4.290 -3.730 1.00 50.21 C ATOM 60 C TRP A 5 10.632 4.621 -4.612 1.00 72.02 C ATOM 61 O TRP A 5 11.713 4.938 -4.115 1.00 54.11 O ATOM 62 CB TRP A 5 9.434 2.800 -3.385 1.00 12.22 C ATOM 63 CG TRP A 5 10.664 2.361 -2.650 1.00 0.43 C ATOM 64 CD1 TRP A 5 11.448 3.127 -1.834 1.00 60.52 C ATOM 65 CD2 TRP A 5 11.252 1.056 -2.665 1.00 73.02 C ATOM 66 NE1 TRP A 5 12.488 2.375 -1.342 1.00 12.22 N ATOM 67 CE2 TRP A 5 12.389 1.101 -1.836 1.00 4.42 C ATOM 68 CE3 TRP A 5 10.927 -0.147 -3.297 1.00 74.30 C ATOM 69 CZ2 TRP A 5 13.201 -0.010 -1.625 1.00 4.20 C ATOM 70 CZ3 TRP A 5 11.734 -1.249 -3.087 1.00 33.20 C ATOM 71 CH2 TRP A 5 12.860 -1.175 -2.256 1.00 54.22 C ATOM 0 H TRP A 5 7.631 3.863 -4.715 1.00 35.04 H new ATOM 0 HA TRP A 5 9.512 4.869 -2.810 1.00 50.21 H new ATOM 0 HB2 TRP A 5 8.557 2.574 -2.778 1.00 12.22 H new ATOM 0 HB3 TRP A 5 9.343 2.222 -4.304 1.00 12.22 H new ATOM 0 HD1 TRP A 5 11.276 4.169 -1.609 1.00 60.52 H new ATOM 0 HE1 TRP A 5 13.216 2.711 -0.711 1.00 12.22 H new ATOM 0 HE3 TRP A 5 10.061 -0.214 -3.938 1.00 74.30 H new ATOM 0 HZ2 TRP A 5 14.070 0.046 -0.986 1.00 4.20 H new ATOM 0 HZ3 TRP A 5 11.493 -2.183 -3.572 1.00 33.20 H new ATOM 0 HH2 TRP A 5 13.470 -2.054 -2.111 1.00 54.22 H new ATOM 82 N LYS A 6 10.434 4.545 -5.924 1.00 5.40 N ATOM 83 CA LYS A 6 11.499 4.838 -6.876 1.00 51.34 C ATOM 84 C LYS A 6 11.145 6.051 -7.732 1.00 24.14 C ATOM 85 O LYS A 6 12.028 6.762 -8.211 1.00 41.43 O ATOM 86 CB LYS A 6 11.756 3.626 -7.774 1.00 23.42 C ATOM 87 CG LYS A 6 10.528 3.164 -8.539 1.00 64.04 C ATOM 88 CD LYS A 6 10.628 3.511 -10.015 1.00 45.14 C ATOM 89 CE LYS A 6 11.016 2.299 -10.848 1.00 72.40 C ATOM 90 NZ LYS A 6 10.827 2.543 -12.305 1.00 32.12 N ATOM 0 H LYS A 6 9.546 4.283 -6.352 1.00 5.40 H new ATOM 0 HA LYS A 6 12.404 5.064 -6.312 1.00 51.34 H new ATOM 0 HB2 LYS A 6 12.545 3.872 -8.485 1.00 23.42 H new ATOM 0 HB3 LYS A 6 12.123 2.802 -7.162 1.00 23.42 H new ATOM 0 HG2 LYS A 6 10.411 2.086 -8.425 1.00 64.04 H new ATOM 0 HG3 LYS A 6 9.638 3.628 -8.115 1.00 64.04 H new ATOM 0 HD2 LYS A 6 9.672 3.902 -10.363 1.00 45.14 H new ATOM 0 HD3 LYS A 6 11.366 4.301 -10.155 1.00 45.14 H new ATOM 0 HE2 LYS A 6 12.058 2.044 -10.655 1.00 72.40 H new ATOM 0 HE3 LYS A 6 10.416 1.442 -10.543 1.00 72.40 H new ATOM 0 HZ1 LYS A 6 11.102 1.693 -12.838 1.00 32.12 H new ATOM 0 HZ2 LYS A 6 9.828 2.761 -12.494 1.00 32.12 H new ATOM 0 HZ3 LYS A 6 11.419 3.345 -12.602 1.00 32.12 H new ATOM 104 N ARG A 7 9.850 6.281 -7.917 1.00 74.11 N ATOM 105 CA ARG A 7 9.380 7.408 -8.714 1.00 62.22 C ATOM 106 C ARG A 7 9.885 8.728 -8.139 1.00 51.12 C ATOM 107 O ARG A 7 10.144 9.680 -8.876 1.00 1.03 O ATOM 108 CB ARG A 7 7.852 7.416 -8.774 1.00 14.34 C ATOM 109 CG ARG A 7 7.297 7.495 -10.187 1.00 25.52 C ATOM 110 CD ARG A 7 7.605 6.232 -10.977 1.00 22.04 C ATOM 111 NE ARG A 7 7.347 6.403 -12.404 1.00 23.31 N ATOM 112 CZ ARG A 7 6.133 6.366 -12.941 1.00 11.22 C ATOM 113 NH1 ARG A 7 5.071 6.167 -12.173 1.00 33.42 N ATOM 114 NH2 ARG A 7 5.979 6.530 -14.249 1.00 1.25 N ATOM 0 H ARG A 7 9.107 5.702 -7.526 1.00 74.11 H new ATOM 0 HA ARG A 7 9.775 7.297 -9.724 1.00 62.22 H new ATOM 0 HB2 ARG A 7 7.474 6.513 -8.294 1.00 14.34 H new ATOM 0 HB3 ARG A 7 7.479 8.263 -8.199 1.00 14.34 H new ATOM 0 HG2 ARG A 7 6.218 7.647 -10.148 1.00 25.52 H new ATOM 0 HG3 ARG A 7 7.722 8.358 -10.699 1.00 25.52 H new ATOM 0 HD2 ARG A 7 8.649 5.957 -10.828 1.00 22.04 H new ATOM 0 HD3 ARG A 7 7.001 5.409 -10.595 1.00 22.04 H new ATOM 0 HE ARG A 7 8.143 6.559 -13.022 1.00 23.31 H new ATOM 0 HH11 ARG A 7 5.185 6.042 -11.167 1.00 33.42 H new ATOM 0 HH12 ARG A 7 4.140 6.139 -12.588 1.00 33.42 H new ATOM 0 HH21 ARG A 7 6.794 6.685 -14.843 1.00 1.25 H new ATOM 0 HH22 ARG A 7 5.046 6.501 -14.660 1.00 1.25 H new ATOM 128 N LYS A 8 10.022 8.778 -6.819 1.00 15.55 N ATOM 129 CA LYS A 8 10.496 9.981 -6.143 1.00 74.42 C ATOM 130 C LYS A 8 11.844 9.733 -5.475 1.00 44.42 C ATOM 131 O LYS A 8 12.677 10.636 -5.384 1.00 1.32 O ATOM 132 CB LYS A 8 9.475 10.441 -5.100 1.00 74.32 C ATOM 133 CG LYS A 8 8.097 10.716 -5.678 1.00 0.14 C ATOM 134 CD LYS A 8 7.058 9.755 -5.124 1.00 41.31 C ATOM 135 CE LYS A 8 6.725 10.070 -3.674 1.00 22.54 C ATOM 136 NZ LYS A 8 5.678 11.122 -3.560 1.00 42.43 N ATOM 0 H LYS A 8 9.812 7.999 -6.195 1.00 15.55 H new ATOM 0 HA LYS A 8 10.619 10.764 -6.891 1.00 74.42 H new ATOM 0 HB2 LYS A 8 9.390 9.678 -4.326 1.00 74.32 H new ATOM 0 HB3 LYS A 8 9.844 11.345 -4.617 1.00 74.32 H new ATOM 0 HG2 LYS A 8 7.804 11.741 -5.450 1.00 0.14 H new ATOM 0 HG3 LYS A 8 8.133 10.628 -6.764 1.00 0.14 H new ATOM 0 HD2 LYS A 8 6.152 9.810 -5.727 1.00 41.31 H new ATOM 0 HD3 LYS A 8 7.429 8.733 -5.199 1.00 41.31 H new ATOM 0 HE2 LYS A 8 6.384 9.163 -3.175 1.00 22.54 H new ATOM 0 HE3 LYS A 8 7.627 10.398 -3.158 1.00 22.54 H new ATOM 0 HZ1 LYS A 8 5.480 11.307 -2.556 1.00 42.43 H new ATOM 0 HZ2 LYS A 8 6.013 11.996 -4.014 1.00 42.43 H new ATOM 0 HZ3 LYS A 8 4.809 10.799 -4.030 1.00 42.43 H new ATOM 150 N CYS A 9 12.054 8.506 -5.012 1.00 14.34 N ATOM 151 CA CYS A 9 13.302 8.141 -4.353 1.00 24.44 C ATOM 152 C CYS A 9 14.035 7.058 -5.138 1.00 61.03 C ATOM 153 O CYS A 9 14.084 5.894 -4.741 1.00 22.30 O ATOM 154 CB CYS A 9 13.029 7.657 -2.928 1.00 34.22 C ATOM 155 SG CYS A 9 14.400 7.926 -1.780 1.00 52.44 S ATOM 0 H CYS A 9 11.376 7.747 -5.081 1.00 14.34 H new ATOM 0 HA CYS A 9 13.935 9.028 -4.313 1.00 24.44 H new ATOM 0 HB2 CYS A 9 12.144 8.167 -2.546 1.00 34.22 H new ATOM 0 HB3 CYS A 9 12.796 6.592 -2.956 1.00 34.22 H new ATOM 0 HG CYS A 9 14.072 7.485 -0.602 1.00 52.44 H new ATOM 161 N PRO A 10 14.618 7.448 -6.282 1.00 15.22 N ATOM 162 CA PRO A 10 15.357 6.526 -7.148 1.00 63.33 C ATOM 163 C PRO A 10 16.670 6.068 -6.521 1.00 51.23 C ATOM 164 O PRO A 10 17.233 5.044 -6.912 1.00 14.43 O ATOM 165 CB PRO A 10 15.626 7.358 -8.405 1.00 22.24 C ATOM 166 CG PRO A 10 15.603 8.771 -7.935 1.00 5.42 C ATOM 167 CD PRO A 10 14.599 8.820 -6.817 1.00 3.04 C ATOM 0 HA PRO A 10 14.798 5.610 -7.338 1.00 63.33 H new ATOM 0 HB2 PRO A 10 16.588 7.104 -8.850 1.00 22.24 H new ATOM 0 HB3 PRO A 10 14.867 7.182 -9.167 1.00 22.24 H new ATOM 0 HG2 PRO A 10 16.588 9.083 -7.588 1.00 5.42 H new ATOM 0 HG3 PRO A 10 15.321 9.446 -8.743 1.00 5.42 H new ATOM 0 HD2 PRO A 10 14.878 9.551 -6.058 1.00 3.04 H new ATOM 0 HD3 PRO A 10 13.609 9.097 -7.178 1.00 3.04 H new ATOM 175 N LEU A 11 17.153 6.832 -5.548 1.00 11.13 N ATOM 176 CA LEU A 11 18.400 6.505 -4.866 1.00 21.54 C ATOM 177 C LEU A 11 18.250 5.233 -4.036 1.00 53.15 C ATOM 178 O LEU A 11 19.205 4.475 -3.864 1.00 14.41 O ATOM 179 CB LEU A 11 18.833 7.665 -3.967 1.00 70.44 C ATOM 180 CG LEU A 11 20.340 7.887 -3.838 1.00 42.11 C ATOM 181 CD1 LEU A 11 20.845 8.787 -4.955 1.00 53.32 C ATOM 182 CD2 LEU A 11 20.677 8.482 -2.478 1.00 71.24 C ATOM 0 H LEU A 11 16.700 7.682 -5.213 1.00 11.13 H new ATOM 0 HA LEU A 11 19.165 6.335 -5.624 1.00 21.54 H new ATOM 0 HB2 LEU A 11 18.382 8.581 -4.348 1.00 70.44 H new ATOM 0 HB3 LEU A 11 18.424 7.499 -2.971 1.00 70.44 H new ATOM 0 HG LEU A 11 20.838 6.921 -3.924 1.00 42.11 H new ATOM 0 HD11 LEU A 11 21.920 8.934 -4.846 1.00 53.32 H new ATOM 0 HD12 LEU A 11 20.638 8.322 -5.919 1.00 53.32 H new ATOM 0 HD13 LEU A 11 20.340 9.752 -4.901 1.00 53.32 H new ATOM 0 HD21 LEU A 11 21.754 8.633 -2.404 1.00 71.24 H new ATOM 0 HD22 LEU A 11 20.167 9.439 -2.363 1.00 71.24 H new ATOM 0 HD23 LEU A 11 20.351 7.801 -1.692 1.00 71.24 H new ATOM 194 N PHE A 12 17.044 5.004 -3.527 1.00 11.40 N ATOM 195 CA PHE A 12 16.768 3.824 -2.717 1.00 34.22 C ATOM 196 C PHE A 12 15.726 2.934 -3.389 1.00 43.14 C ATOM 197 O PHE A 12 15.001 2.197 -2.724 1.00 34.32 O ATOM 198 CB PHE A 12 16.281 4.236 -1.326 1.00 52.00 C ATOM 199 CG PHE A 12 17.344 4.884 -0.487 1.00 2.55 C ATOM 200 CD1 PHE A 12 18.610 4.328 -0.397 1.00 11.11 C ATOM 201 CD2 PHE A 12 17.078 6.050 0.213 1.00 12.25 C ATOM 202 CE1 PHE A 12 19.591 4.922 0.374 1.00 11.54 C ATOM 203 CE2 PHE A 12 18.055 6.649 0.986 1.00 52.21 C ATOM 204 CZ PHE A 12 19.312 6.084 1.068 1.00 45.15 C ATOM 0 H PHE A 12 16.242 5.620 -3.661 1.00 11.40 H new ATOM 0 HA PHE A 12 17.694 3.258 -2.618 1.00 34.22 H new ATOM 0 HB2 PHE A 12 15.443 4.925 -1.432 1.00 52.00 H new ATOM 0 HB3 PHE A 12 15.905 3.355 -0.806 1.00 52.00 H new ATOM 0 HD1 PHE A 12 18.833 3.419 -0.936 1.00 11.11 H new ATOM 0 HD2 PHE A 12 16.096 6.496 0.154 1.00 12.25 H new ATOM 0 HE1 PHE A 12 20.574 4.479 0.434 1.00 11.54 H new ATOM 0 HE2 PHE A 12 17.835 7.558 1.525 1.00 52.21 H new ATOM 0 HZ PHE A 12 20.076 6.549 1.673 1.00 45.15 H new ATOM 214 N GLY A 13 15.659 3.010 -4.715 1.00 40.13 N ATOM 215 CA GLY A 13 14.704 2.208 -5.457 1.00 33.12 C ATOM 216 C GLY A 13 15.369 1.105 -6.255 1.00 61.51 C ATOM 217 O GLY A 13 14.873 0.704 -7.308 1.00 62.14 O ATOM 0 H GLY A 13 16.249 3.613 -5.288 1.00 40.13 H new ATOM 0 HA2 GLY A 13 13.987 1.769 -4.764 1.00 33.12 H new ATOM 0 HA3 GLY A 13 14.141 2.852 -6.132 1.00 33.12 H new ATOM 221 N LYS A 14 16.497 0.612 -5.755 1.00 1.05 N ATOM 222 CA LYS A 14 17.233 -0.452 -6.427 1.00 42.44 C ATOM 223 C LYS A 14 16.374 -1.704 -6.566 1.00 21.53 C ATOM 224 O LYS A 14 16.547 -2.488 -7.499 1.00 11.54 O ATOM 225 CB LYS A 14 18.513 -0.781 -5.656 1.00 44.22 C ATOM 226 CG LYS A 14 19.427 0.416 -5.455 1.00 61.24 C ATOM 227 CD LYS A 14 20.571 0.092 -4.509 1.00 33.52 C ATOM 228 CE LYS A 14 21.585 1.224 -4.451 1.00 72.35 C ATOM 229 NZ LYS A 14 22.806 0.837 -3.691 1.00 75.23 N ATOM 0 H LYS A 14 16.922 0.933 -4.885 1.00 1.05 H new ATOM 0 HA LYS A 14 17.498 -0.102 -7.425 1.00 42.44 H new ATOM 0 HB2 LYS A 14 18.245 -1.191 -4.682 1.00 44.22 H new ATOM 0 HB3 LYS A 14 19.059 -1.559 -6.190 1.00 44.22 H new ATOM 0 HG2 LYS A 14 19.828 0.734 -6.417 1.00 61.24 H new ATOM 0 HG3 LYS A 14 18.851 1.252 -5.058 1.00 61.24 H new ATOM 0 HD2 LYS A 14 20.176 -0.096 -3.510 1.00 33.52 H new ATOM 0 HD3 LYS A 14 21.065 -0.824 -4.834 1.00 33.52 H new ATOM 0 HE2 LYS A 14 21.864 1.513 -5.464 1.00 72.35 H new ATOM 0 HE3 LYS A 14 21.128 2.097 -3.985 1.00 72.35 H new ATOM 0 HZ1 LYS A 14 23.472 1.635 -3.674 1.00 75.23 H new ATOM 0 HZ2 LYS A 14 22.543 0.585 -2.717 1.00 75.23 H new ATOM 0 HZ3 LYS A 14 23.256 0.020 -4.150 1.00 75.23 H new ATOM 243 N GLY A 15 15.446 -1.887 -5.631 1.00 3.22 N ATOM 244 CA GLY A 15 14.573 -3.046 -5.668 1.00 4.51 C ATOM 245 C GLY A 15 13.154 -2.690 -6.065 1.00 4.10 C ATOM 246 O GLY A 15 12.195 -3.227 -5.513 1.00 11.41 O ATOM 0 H GLY A 15 15.283 -1.253 -4.849 1.00 3.22 H new ATOM 0 HA2 GLY A 15 14.972 -3.775 -6.373 1.00 4.51 H new ATOM 0 HA3 GLY A 15 14.564 -3.522 -4.687 1.00 4.51 H new ATOM 250 N GLY A 16 13.020 -1.780 -7.025 1.00 63.03 N ATOM 251 CA GLY A 16 11.705 -1.368 -7.478 1.00 14.51 C ATOM 252 C GLY A 16 10.993 -2.454 -8.259 1.00 61.32 C ATOM 253 O GLY A 16 10.428 -2.195 -9.322 1.00 23.52 O ATOM 0 H GLY A 16 13.799 -1.321 -7.497 1.00 63.03 H new ATOM 0 HA2 GLY A 16 11.099 -1.088 -6.616 1.00 14.51 H new ATOM 0 HA3 GLY A 16 11.801 -0.480 -8.102 1.00 14.51 H new TER 257 GLY A 16