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+ -154:sc= 0.715 (180deg=-0.0261) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0193) USER MOD Single : A 9 CYS SG : rot 180:sc= 0.035 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.588 -0.245 0.783 1.00 41.52 N ATOM 2 CA VAL A 1 2.397 -0.384 -0.422 1.00 3.20 C ATOM 3 C VAL A 1 3.355 0.792 -0.580 1.00 14.10 C ATOM 4 O VAL A 1 4.549 0.607 -0.814 1.00 35.54 O ATOM 5 CB VAL A 1 1.516 -0.487 -1.681 1.00 61.01 C ATOM 6 CG1 VAL A 1 2.377 -0.657 -2.923 1.00 44.33 C ATOM 7 CG2 VAL A 1 0.528 -1.636 -1.546 1.00 51.45 C ATOM 0 H1 VAL A 1 1.289 -1.186 1.111 1.00 41.52 H new ATOM 0 H2 VAL A 1 2.149 0.219 1.526 1.00 41.52 H new ATOM 0 H3 VAL A 1 0.748 0.331 0.573 1.00 41.52 H new ATOM 0 HA VAL A 1 2.971 -1.304 -0.313 1.00 3.20 H new ATOM 0 HB VAL A 1 0.950 0.439 -1.785 1.00 61.01 H new ATOM 0 HG11 VAL A 1 1.737 -0.728 -3.802 1.00 44.33 H new ATOM 0 HG12 VAL A 1 3.041 0.201 -3.026 1.00 44.33 H new ATOM 0 HG13 VAL A 1 2.971 -1.566 -2.832 1.00 44.33 H new ATOM 0 HG21 VAL A 1 -0.087 -1.695 -2.444 1.00 51.45 H new ATOM 0 HG22 VAL A 1 1.073 -2.571 -1.417 1.00 51.45 H new ATOM 0 HG23 VAL A 1 -0.111 -1.466 -0.679 1.00 51.45 H new ATOM 17 N ALA A 2 2.822 2.003 -0.450 1.00 63.14 N ATOM 18 CA ALA A 2 3.630 3.210 -0.576 1.00 71.22 C ATOM 19 C ALA A 2 3.576 4.042 0.701 1.00 63.33 C ATOM 20 O ALA A 2 4.060 3.617 1.750 1.00 34.12 O ATOM 21 CB ALA A 2 3.163 4.035 -1.766 1.00 44.32 C ATOM 0 H ALA A 2 1.835 2.174 -0.258 1.00 63.14 H new ATOM 0 HA ALA A 2 4.665 2.910 -0.739 1.00 71.22 H new ATOM 0 HB1 ALA A 2 3.775 4.933 -1.848 1.00 44.32 H new ATOM 0 HB2 ALA A 2 3.259 3.445 -2.678 1.00 44.32 H new ATOM 0 HB3 ALA A 2 2.120 4.318 -1.626 1.00 44.32 H new ATOM 27 N ARG A 3 2.987 5.229 0.604 1.00 75.33 N ATOM 28 CA ARG A 3 2.872 6.121 1.751 1.00 31.11 C ATOM 29 C ARG A 3 1.411 6.463 2.030 1.00 23.01 C ATOM 30 O ARG A 3 1.019 6.668 3.178 1.00 4.01 O ATOM 31 CB ARG A 3 3.670 7.403 1.508 1.00 12.45 C ATOM 32 CG ARG A 3 3.130 8.250 0.367 1.00 62.30 C ATOM 33 CD ARG A 3 4.255 8.860 -0.454 1.00 2.42 C ATOM 34 NE ARG A 3 3.831 9.174 -1.816 1.00 23.22 N ATOM 35 CZ ARG A 3 4.674 9.477 -2.796 1.00 44.25 C ATOM 36 NH1 ARG A 3 5.980 9.507 -2.567 1.00 51.42 N ATOM 37 NH2 ARG A 3 4.212 9.751 -4.010 1.00 31.52 N ATOM 0 H ARG A 3 2.582 5.595 -0.257 1.00 75.33 H new ATOM 0 HA ARG A 3 3.279 5.607 2.622 1.00 31.11 H new ATOM 0 HB2 ARG A 3 3.672 7.998 2.421 1.00 12.45 H new ATOM 0 HB3 ARG A 3 4.706 7.141 1.296 1.00 12.45 H new ATOM 0 HG2 ARG A 3 2.500 7.636 -0.277 1.00 62.30 H new ATOM 0 HG3 ARG A 3 2.499 9.043 0.768 1.00 62.30 H new ATOM 0 HD2 ARG A 3 4.608 9.768 0.034 1.00 2.42 H new ATOM 0 HD3 ARG A 3 5.096 8.168 -0.487 1.00 2.42 H new ATOM 0 HE ARG A 3 2.833 9.160 -2.026 1.00 23.22 H new ATOM 0 HH11 ARG A 3 6.339 9.297 -1.636 1.00 51.42 H new ATOM 0 HH12 ARG A 3 6.625 9.740 -3.322 1.00 51.42 H new ATOM 0 HH21 ARG A 3 3.208 9.729 -4.191 1.00 31.52 H new ATOM 0 HH22 ARG A 3 4.861 9.984 -4.762 1.00 31.52 H new ATOM 51 N GLY A 4 0.610 6.523 0.971 1.00 51.13 N ATOM 52 CA GLY A 4 -0.798 6.841 1.123 1.00 42.24 C ATOM 53 C GLY A 4 -1.571 5.735 1.813 1.00 40.11 C ATOM 54 O GLY A 4 -2.744 5.904 2.147 1.00 24.11 O ATOM 0 H GLY A 4 0.911 6.357 0.011 1.00 51.13 H new ATOM 0 HA2 GLY A 4 -0.899 7.763 1.696 1.00 42.24 H new ATOM 0 HA3 GLY A 4 -1.233 7.026 0.141 1.00 42.24 H new ATOM 58 N TRP A 5 -0.914 4.601 2.025 1.00 33.53 N ATOM 59 CA TRP A 5 -1.549 3.461 2.679 1.00 43.41 C ATOM 60 C TRP A 5 -1.626 3.673 4.187 1.00 72.21 C ATOM 61 O TRP A 5 -1.442 2.737 4.966 1.00 73.04 O ATOM 62 CB TRP A 5 -0.779 2.176 2.371 1.00 44.35 C ATOM 63 CG TRP A 5 -1.158 1.556 1.060 1.00 53.31 C ATOM 64 CD1 TRP A 5 -1.805 0.368 0.872 1.00 13.40 C ATOM 65 CD2 TRP A 5 -0.912 2.092 -0.245 1.00 12.22 C ATOM 66 NE1 TRP A 5 -1.976 0.133 -0.471 1.00 13.50 N ATOM 67 CE2 TRP A 5 -1.438 1.176 -1.177 1.00 40.42 C ATOM 68 CE3 TRP A 5 -0.301 3.257 -0.716 1.00 50.12 C ATOM 69 CZ2 TRP A 5 -1.369 1.391 -2.551 1.00 64.01 C ATOM 70 CZ3 TRP A 5 -0.233 3.468 -2.080 1.00 43.41 C ATOM 71 CH2 TRP A 5 -0.765 2.540 -2.985 1.00 24.23 C ATOM 0 H TRP A 5 0.057 4.445 1.754 1.00 33.53 H new ATOM 0 HA TRP A 5 -2.564 3.370 2.291 1.00 43.41 H new ATOM 0 HB2 TRP A 5 0.289 2.393 2.367 1.00 44.35 H new ATOM 0 HB3 TRP A 5 -0.955 1.455 3.170 1.00 44.35 H new ATOM 0 HD1 TRP A 5 -2.134 -0.290 1.663 1.00 13.40 H new ATOM 0 HE1 TRP A 5 -2.430 -0.686 -0.876 1.00 13.50 H new ATOM 0 HE3 TRP A 5 0.111 3.979 -0.027 1.00 50.12 H new ATOM 0 HZ2 TRP A 5 -1.778 0.676 -3.250 1.00 64.01 H new ATOM 0 HZ3 TRP A 5 0.239 4.364 -2.455 1.00 43.41 H new ATOM 0 HH2 TRP A 5 -0.697 2.735 -4.045 1.00 24.23 H new ATOM 82 N LYS A 6 -1.900 4.908 4.594 1.00 63.24 N ATOM 83 CA LYS A 6 -2.003 5.242 6.009 1.00 53.40 C ATOM 84 C LYS A 6 -3.358 5.868 6.322 1.00 15.53 C ATOM 85 O LYS A 6 -4.267 5.194 6.807 1.00 72.12 O ATOM 86 CB LYS A 6 -0.881 6.202 6.411 1.00 51.24 C ATOM 87 CG LYS A 6 0.363 5.501 6.927 1.00 22.04 C ATOM 88 CD LYS A 6 1.469 5.487 5.885 1.00 32.12 C ATOM 89 CE LYS A 6 2.694 4.735 6.382 1.00 32.32 C ATOM 90 NZ LYS A 6 2.849 3.418 5.704 1.00 21.02 N ATOM 0 H LYS A 6 -2.055 5.694 3.963 1.00 63.24 H new ATOM 0 HA LYS A 6 -1.906 4.320 6.582 1.00 53.40 H new ATOM 0 HB2 LYS A 6 -0.612 6.814 5.550 1.00 51.24 H new ATOM 0 HB3 LYS A 6 -1.252 6.879 7.180 1.00 51.24 H new ATOM 0 HG2 LYS A 6 0.717 6.003 7.828 1.00 22.04 H new ATOM 0 HG3 LYS A 6 0.115 4.478 7.209 1.00 22.04 H new ATOM 0 HD2 LYS A 6 1.102 5.022 4.970 1.00 32.12 H new ATOM 0 HD3 LYS A 6 1.746 6.511 5.634 1.00 32.12 H new ATOM 0 HE2 LYS A 6 3.585 5.339 6.211 1.00 32.32 H new ATOM 0 HE3 LYS A 6 2.615 4.582 7.458 1.00 32.32 H new ATOM 0 HZ1 LYS A 6 3.695 2.936 6.070 1.00 21.02 H new ATOM 0 HZ2 LYS A 6 2.010 2.832 5.888 1.00 21.02 H new ATOM 0 HZ3 LYS A 6 2.950 3.565 4.679 1.00 21.02 H new ATOM 104 N ARG A 7 -3.487 7.161 6.041 1.00 12.03 N ATOM 105 CA ARG A 7 -4.732 7.877 6.293 1.00 1.31 C ATOM 106 C ARG A 7 -5.647 7.822 5.073 1.00 11.44 C ATOM 107 O ARG A 7 -6.634 7.086 5.056 1.00 25.13 O ATOM 108 CB ARG A 7 -4.442 9.334 6.661 1.00 24.51 C ATOM 109 CG ARG A 7 -3.731 9.495 7.995 1.00 61.41 C ATOM 110 CD ARG A 7 -2.804 10.700 7.990 1.00 23.11 C ATOM 111 NE ARG A 7 -1.980 10.762 9.194 1.00 22.44 N ATOM 112 CZ ARG A 7 -0.882 11.503 9.297 1.00 55.00 C ATOM 113 NH1 ARG A 7 -0.480 12.242 8.273 1.00 43.24 N ATOM 114 NH2 ARG A 7 -0.186 11.507 10.426 1.00 22.53 N ATOM 0 H ARG A 7 -2.745 7.734 5.639 1.00 12.03 H new ATOM 0 HA ARG A 7 -5.238 7.392 7.128 1.00 1.31 H new ATOM 0 HB2 ARG A 7 -3.832 9.783 5.877 1.00 24.51 H new ATOM 0 HB3 ARG A 7 -5.381 9.886 6.690 1.00 24.51 H new ATOM 0 HG2 ARG A 7 -4.468 9.605 8.790 1.00 61.41 H new ATOM 0 HG3 ARG A 7 -3.158 8.594 8.214 1.00 61.41 H new ATOM 0 HD2 ARG A 7 -2.160 10.658 7.112 1.00 23.11 H new ATOM 0 HD3 ARG A 7 -3.395 11.612 7.908 1.00 23.11 H new ATOM 0 HE ARG A 7 -2.263 10.206 10.001 1.00 22.44 H new ATOM 0 HH11 ARG A 7 -1.014 12.243 7.404 1.00 43.24 H new ATOM 0 HH12 ARG A 7 0.363 12.810 8.354 1.00 43.24 H new ATOM 0 HH21 ARG A 7 -0.493 10.941 11.217 1.00 22.53 H new ATOM 0 HH22 ARG A 7 0.657 12.076 10.504 1.00 22.53 H new ATOM 128 N LYS A 8 -5.314 8.607 4.054 1.00 3.13 N ATOM 129 CA LYS A 8 -6.104 8.648 2.830 1.00 42.45 C ATOM 130 C LYS A 8 -5.837 7.418 1.968 1.00 13.03 C ATOM 131 O LYS A 8 -5.574 7.532 0.771 1.00 52.45 O ATOM 132 CB LYS A 8 -5.786 9.918 2.036 1.00 34.01 C ATOM 133 CG LYS A 8 -4.348 9.989 1.552 1.00 14.22 C ATOM 134 CD LYS A 8 -3.460 10.716 2.548 1.00 53.31 C ATOM 135 CE LYS A 8 -2.353 11.488 1.847 1.00 63.00 C ATOM 136 NZ LYS A 8 -1.074 10.725 1.823 1.00 32.34 N ATOM 0 H LYS A 8 -4.502 9.224 4.052 1.00 3.13 H new ATOM 0 HA LYS A 8 -7.158 8.654 3.108 1.00 42.45 H new ATOM 0 HB2 LYS A 8 -6.453 9.975 1.176 1.00 34.01 H new ATOM 0 HB3 LYS A 8 -5.994 10.788 2.659 1.00 34.01 H new ATOM 0 HG2 LYS A 8 -3.967 8.980 1.392 1.00 14.22 H new ATOM 0 HG3 LYS A 8 -4.312 10.500 0.590 1.00 14.22 H new ATOM 0 HD2 LYS A 8 -4.064 11.402 3.142 1.00 53.31 H new ATOM 0 HD3 LYS A 8 -3.022 9.996 3.239 1.00 53.31 H new ATOM 0 HE2 LYS A 8 -2.659 11.716 0.826 1.00 63.00 H new ATOM 0 HE3 LYS A 8 -2.198 12.441 2.353 1.00 63.00 H new ATOM 0 HZ1 LYS A 8 -0.328 11.311 1.398 1.00 32.34 H new ATOM 0 HZ2 LYS A 8 -0.803 10.471 2.794 1.00 32.34 H new ATOM 0 HZ3 LYS A 8 -1.197 9.859 1.260 1.00 32.34 H new ATOM 150 N CYS A 9 -5.908 6.244 2.585 1.00 74.43 N ATOM 151 CA CYS A 9 -5.675 4.992 1.874 1.00 73.54 C ATOM 152 C CYS A 9 -6.286 5.038 0.477 1.00 73.41 C ATOM 153 O CYS A 9 -7.492 4.869 0.294 1.00 30.31 O ATOM 154 CB CYS A 9 -6.260 3.818 2.661 1.00 64.54 C ATOM 155 SG CYS A 9 -7.865 4.162 3.417 1.00 55.12 S ATOM 0 H CYS A 9 -6.125 6.133 3.575 1.00 74.43 H new ATOM 0 HA CYS A 9 -4.598 4.854 1.776 1.00 73.54 H new ATOM 0 HB2 CYS A 9 -6.361 2.962 1.994 1.00 64.54 H new ATOM 0 HB3 CYS A 9 -5.556 3.532 3.443 1.00 64.54 H new ATOM 0 HG CYS A 9 -8.277 3.109 4.058 1.00 55.12 H new ATOM 161 N PRO A 10 -5.436 5.274 -0.534 1.00 33.55 N ATOM 162 CA PRO A 10 -5.870 5.349 -1.932 1.00 31.33 C ATOM 163 C PRO A 10 -6.299 3.992 -2.480 1.00 23.35 C ATOM 164 O PRO A 10 -7.239 3.899 -3.270 1.00 30.53 O ATOM 165 CB PRO A 10 -4.623 5.851 -2.664 1.00 11.25 C ATOM 166 CG PRO A 10 -3.483 5.426 -1.805 1.00 24.34 C ATOM 167 CD PRO A 10 -3.986 5.484 -0.389 1.00 11.42 C ATOM 0 HA PRO A 10 -6.741 5.993 -2.054 1.00 31.33 H new ATOM 0 HB2 PRO A 10 -4.549 5.419 -3.662 1.00 11.25 H new ATOM 0 HB3 PRO A 10 -4.645 6.934 -2.786 1.00 11.25 H new ATOM 0 HG2 PRO A 10 -3.156 4.419 -2.062 1.00 24.34 H new ATOM 0 HG3 PRO A 10 -2.625 6.084 -1.941 1.00 24.34 H new ATOM 0 HD2 PRO A 10 -3.528 4.714 0.232 1.00 11.42 H new ATOM 0 HD3 PRO A 10 -3.763 6.444 0.078 1.00 11.42 H new ATOM 175 N LEU A 11 -5.604 2.942 -2.055 1.00 74.32 N ATOM 176 CA LEU A 11 -5.914 1.588 -2.503 1.00 43.21 C ATOM 177 C LEU A 11 -6.206 0.675 -1.317 1.00 3.45 C ATOM 178 O LEU A 11 -7.044 -0.222 -1.402 1.00 20.31 O ATOM 179 CB LEU A 11 -4.752 1.023 -3.322 1.00 71.03 C ATOM 180 CG LEU A 11 -4.817 -0.472 -3.635 1.00 65.41 C ATOM 181 CD1 LEU A 11 -4.097 -0.776 -4.940 1.00 22.31 C ATOM 182 CD2 LEU A 11 -4.219 -1.282 -2.493 1.00 75.24 C ATOM 0 H LEU A 11 -4.823 3.002 -1.402 1.00 74.32 H new ATOM 0 HA LEU A 11 -6.805 1.634 -3.130 1.00 43.21 H new ATOM 0 HB2 LEU A 11 -4.698 1.569 -4.264 1.00 71.03 H new ATOM 0 HB3 LEU A 11 -3.825 1.222 -2.785 1.00 71.03 H new ATOM 0 HG LEU A 11 -5.864 -0.755 -3.747 1.00 65.41 H new ATOM 0 HD11 LEU A 11 -4.154 -1.845 -5.146 1.00 22.31 H new ATOM 0 HD12 LEU A 11 -4.569 -0.224 -5.753 1.00 22.31 H new ATOM 0 HD13 LEU A 11 -3.052 -0.477 -4.857 1.00 22.31 H new ATOM 0 HD21 LEU A 11 -4.274 -2.344 -2.733 1.00 75.24 H new ATOM 0 HD22 LEU A 11 -3.177 -0.995 -2.350 1.00 75.24 H new ATOM 0 HD23 LEU A 11 -4.778 -1.087 -1.577 1.00 75.24 H new ATOM 194 N PHE A 12 -5.510 0.912 -0.209 1.00 51.22 N ATOM 195 CA PHE A 12 -5.695 0.112 0.996 1.00 55.12 C ATOM 196 C PHE A 12 -7.173 -0.197 1.222 1.00 44.14 C ATOM 197 O PHE A 12 -7.568 -1.358 1.317 1.00 24.02 O ATOM 198 CB PHE A 12 -5.124 0.844 2.212 1.00 32.21 C ATOM 199 CG PHE A 12 -4.300 -0.036 3.108 1.00 12.13 C ATOM 200 CD1 PHE A 12 -4.604 -1.380 3.252 1.00 71.14 C ATOM 201 CD2 PHE A 12 -3.222 0.482 3.808 1.00 61.51 C ATOM 202 CE1 PHE A 12 -3.848 -2.193 4.075 1.00 4.52 C ATOM 203 CE2 PHE A 12 -2.462 -0.326 4.633 1.00 63.05 C ATOM 204 CZ PHE A 12 -2.776 -1.664 4.767 1.00 24.43 C ATOM 0 H PHE A 12 -4.813 1.652 -0.121 1.00 51.22 H new ATOM 0 HA PHE A 12 -5.161 -0.829 0.863 1.00 55.12 H new ATOM 0 HB2 PHE A 12 -4.510 1.677 1.870 1.00 32.21 H new ATOM 0 HB3 PHE A 12 -5.945 1.269 2.789 1.00 32.21 H new ATOM 0 HD1 PHE A 12 -5.442 -1.798 2.714 1.00 71.14 H new ATOM 0 HD2 PHE A 12 -2.973 1.528 3.708 1.00 61.51 H new ATOM 0 HE1 PHE A 12 -4.095 -3.239 4.177 1.00 4.52 H new ATOM 0 HE2 PHE A 12 -1.623 0.089 5.172 1.00 63.05 H new ATOM 0 HZ PHE A 12 -2.184 -2.296 5.412 1.00 24.43 H new ATOM 214 N GLY A 13 -7.985 0.853 1.307 1.00 65.34 N ATOM 215 CA GLY A 13 -9.409 0.673 1.521 1.00 4.53 C ATOM 216 C GLY A 13 -10.243 1.285 0.414 1.00 54.32 C ATOM 217 O GLY A 13 -11.259 1.931 0.675 1.00 24.13 O ATOM 0 H GLY A 13 -7.682 1.824 1.232 1.00 65.34 H new ATOM 0 HA2 GLY A 13 -9.631 -0.392 1.593 1.00 4.53 H new ATOM 0 HA3 GLY A 13 -9.690 1.122 2.474 1.00 4.53 H new ATOM 221 N LYS A 14 -9.815 1.084 -0.828 1.00 10.32 N ATOM 222 CA LYS A 14 -10.529 1.621 -1.980 1.00 60.13 C ATOM 223 C LYS A 14 -12.038 1.513 -1.784 1.00 42.11 C ATOM 224 O LYS A 14 -12.725 2.519 -1.615 1.00 0.41 O ATOM 225 CB LYS A 14 -10.115 0.879 -3.253 1.00 72.02 C ATOM 226 CG LYS A 14 -9.485 1.778 -4.303 1.00 75.55 C ATOM 227 CD LYS A 14 -10.362 2.981 -4.606 1.00 11.33 C ATOM 228 CE LYS A 14 -9.935 3.673 -5.891 1.00 2.41 C ATOM 229 NZ LYS A 14 -11.005 4.561 -6.425 1.00 5.00 N ATOM 0 H LYS A 14 -8.976 0.553 -1.062 1.00 10.32 H new ATOM 0 HA LYS A 14 -10.268 2.675 -2.079 1.00 60.13 H new ATOM 0 HB2 LYS A 14 -9.409 0.091 -2.991 1.00 72.02 H new ATOM 0 HB3 LYS A 14 -10.991 0.393 -3.681 1.00 72.02 H new ATOM 0 HG2 LYS A 14 -8.509 2.117 -3.955 1.00 75.55 H new ATOM 0 HG3 LYS A 14 -9.318 1.209 -5.218 1.00 75.55 H new ATOM 0 HD2 LYS A 14 -11.401 2.663 -4.691 1.00 11.33 H new ATOM 0 HD3 LYS A 14 -10.312 3.687 -3.777 1.00 11.33 H new ATOM 0 HE2 LYS A 14 -9.035 4.260 -5.706 1.00 2.41 H new ATOM 0 HE3 LYS A 14 -9.678 2.923 -6.639 1.00 2.41 H new ATOM 0 HZ1 LYS A 14 -10.675 5.014 -7.301 1.00 5.00 H new ATOM 0 HZ2 LYS A 14 -11.856 3.997 -6.626 1.00 5.00 H new ATOM 0 HZ3 LYS A 14 -11.232 5.292 -5.721 1.00 5.00 H new ATOM 243 N GLY A 15 -12.547 0.285 -1.807 1.00 21.03 N ATOM 244 CA GLY A 15 -13.971 0.069 -1.629 1.00 21.13 C ATOM 245 C GLY A 15 -14.356 -0.083 -0.171 1.00 34.34 C ATOM 246 O GLY A 15 -14.407 0.897 0.571 1.00 53.01 O ATOM 0 H GLY A 15 -11.999 -0.564 -1.946 1.00 21.03 H new ATOM 0 HA2 GLY A 15 -14.519 0.906 -2.061 1.00 21.13 H new ATOM 0 HA3 GLY A 15 -14.271 -0.825 -2.176 1.00 21.13 H new ATOM 250 N GLY A 16 -14.631 -1.317 0.242 1.00 64.31 N ATOM 251 CA GLY A 16 -15.012 -1.572 1.619 1.00 50.51 C ATOM 252 C GLY A 16 -15.911 -2.784 1.757 1.00 22.31 C ATOM 253 O GLY A 16 -15.624 -3.844 1.201 1.00 72.24 O ATOM 0 H GLY A 16 -14.597 -2.145 -0.353 1.00 64.31 H new ATOM 0 HA2 GLY A 16 -14.114 -1.719 2.220 1.00 50.51 H new ATOM 0 HA3 GLY A 16 -15.524 -0.697 2.019 1.00 50.51 H new TER 257 GLY A 16