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+ -155:sc= 0.56 (180deg=-0.171) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00304) USER MOD Single : A 9 CYS SG : rot 180:sc= 0.0244 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.475 -0.718 0.173 1.00 5.32 N ATOM 2 CA VAL A 1 2.147 -0.858 -1.113 1.00 44.41 C ATOM 3 C VAL A 1 3.168 0.255 -1.324 1.00 53.32 C ATOM 4 O VAL A 1 4.324 -0.004 -1.658 1.00 14.55 O ATOM 5 CB VAL A 1 1.139 -0.842 -2.278 1.00 22.55 C ATOM 6 CG1 VAL A 1 1.859 -0.988 -3.609 1.00 43.14 C ATOM 7 CG2 VAL A 1 0.103 -1.942 -2.099 1.00 64.22 C ATOM 0 H1 VAL A 1 1.128 -1.647 0.486 1.00 5.32 H new ATOM 0 H2 VAL A 1 2.144 -0.344 0.876 1.00 5.32 H new ATOM 0 H3 VAL A 1 0.673 -0.063 0.076 1.00 5.32 H new ATOM 0 HA VAL A 1 2.660 -1.820 -1.099 1.00 44.41 H new ATOM 0 HB VAL A 1 0.622 0.117 -2.276 1.00 22.55 H new ATOM 0 HG11 VAL A 1 1.131 -0.975 -4.420 1.00 43.14 H new ATOM 0 HG12 VAL A 1 2.559 -0.162 -3.736 1.00 43.14 H new ATOM 0 HG13 VAL A 1 2.404 -1.932 -3.626 1.00 43.14 H new ATOM 0 HG21 VAL A 1 -0.602 -1.917 -2.930 1.00 64.22 H new ATOM 0 HG22 VAL A 1 0.602 -2.911 -2.075 1.00 64.22 H new ATOM 0 HG23 VAL A 1 -0.434 -1.787 -1.163 1.00 64.22 H new ATOM 17 N ALA A 2 2.732 1.495 -1.127 1.00 52.22 N ATOM 18 CA ALA A 2 3.608 2.648 -1.293 1.00 52.33 C ATOM 19 C ALA A 2 3.713 3.448 0.000 1.00 5.55 C ATOM 20 O ALA A 2 4.268 2.974 0.992 1.00 64.55 O ATOM 21 CB ALA A 2 3.106 3.534 -2.424 1.00 71.23 C ATOM 0 H ALA A 2 1.777 1.727 -0.852 1.00 52.22 H new ATOM 0 HA ALA A 2 4.603 2.283 -1.546 1.00 52.33 H new ATOM 0 HB1 ALA A 2 3.770 4.391 -2.537 1.00 71.23 H new ATOM 0 HB2 ALA A 2 3.089 2.964 -3.353 1.00 71.23 H new ATOM 0 HB3 ALA A 2 2.099 3.883 -2.194 1.00 71.23 H new ATOM 27 N ARG A 3 3.178 4.665 -0.016 1.00 64.11 N ATOM 28 CA ARG A 3 3.215 5.532 1.156 1.00 74.53 C ATOM 29 C ARG A 3 1.805 5.941 1.573 1.00 41.12 C ATOM 30 O ARG A 3 1.524 6.119 2.757 1.00 22.12 O ATOM 31 CB ARG A 3 4.055 6.777 0.869 1.00 4.14 C ATOM 32 CG ARG A 3 3.544 7.602 -0.300 1.00 74.11 C ATOM 33 CD ARG A 3 4.683 8.077 -1.188 1.00 2.02 C ATOM 34 NE ARG A 3 4.554 9.490 -1.535 1.00 23.23 N ATOM 35 CZ ARG A 3 5.214 10.064 -2.534 1.00 42.23 C ATOM 36 NH1 ARG A 3 6.044 9.350 -3.282 1.00 4.21 N ATOM 37 NH2 ARG A 3 5.044 11.355 -2.788 1.00 52.41 N ATOM 0 H ARG A 3 2.714 5.073 -0.828 1.00 64.11 H new ATOM 0 HA ARG A 3 3.671 4.976 1.975 1.00 74.53 H new ATOM 0 HB2 ARG A 3 4.078 7.403 1.761 1.00 4.14 H new ATOM 0 HB3 ARG A 3 5.082 6.473 0.666 1.00 4.14 H new ATOM 0 HG2 ARG A 3 2.846 7.007 -0.889 1.00 74.11 H new ATOM 0 HG3 ARG A 3 2.991 8.463 0.075 1.00 74.11 H new ATOM 0 HD2 ARG A 3 5.632 7.914 -0.678 1.00 2.02 H new ATOM 0 HD3 ARG A 3 4.705 7.480 -2.100 1.00 2.02 H new ATOM 0 HE ARG A 3 3.923 10.067 -0.980 1.00 23.23 H new ATOM 0 HH11 ARG A 3 6.177 8.357 -3.091 1.00 4.21 H new ATOM 0 HH12 ARG A 3 6.550 9.794 -4.049 1.00 4.21 H new ATOM 0 HH21 ARG A 3 4.406 11.908 -2.216 1.00 52.41 H new ATOM 0 HH22 ARG A 3 5.552 11.795 -3.556 1.00 52.41 H new ATOM 51 N GLY A 4 0.922 6.089 0.590 1.00 40.52 N ATOM 52 CA GLY A 4 -0.447 6.478 0.875 1.00 60.42 C ATOM 53 C GLY A 4 -1.212 5.401 1.618 1.00 72.51 C ATOM 54 O GLY A 4 -2.324 5.634 2.091 1.00 54.41 O ATOM 0 H GLY A 4 1.130 5.947 -0.398 1.00 40.52 H new ATOM 0 HA2 GLY A 4 -0.446 7.393 1.467 1.00 60.42 H new ATOM 0 HA3 GLY A 4 -0.960 6.704 -0.060 1.00 60.42 H new ATOM 58 N TRP A 5 -0.617 4.218 1.720 1.00 62.23 N ATOM 59 CA TRP A 5 -1.251 3.100 2.409 1.00 31.03 C ATOM 60 C TRP A 5 -1.133 3.255 3.921 1.00 2.44 C ATOM 61 O TRP A 5 -0.947 2.276 4.644 1.00 72.11 O ATOM 62 CB TRP A 5 -0.620 1.778 1.969 1.00 3.11 C ATOM 63 CG TRP A 5 -1.170 1.259 0.675 1.00 4.11 C ATOM 64 CD1 TRP A 5 -1.942 0.146 0.500 1.00 3.23 C ATOM 65 CD2 TRP A 5 -0.988 1.832 -0.624 1.00 65.45 C ATOM 66 NE1 TRP A 5 -2.250 -0.008 -0.830 1.00 15.43 N ATOM 67 CE2 TRP A 5 -1.678 1.014 -1.540 1.00 62.24 C ATOM 68 CE3 TRP A 5 -0.310 2.956 -1.103 1.00 55.33 C ATOM 69 CZ2 TRP A 5 -1.708 1.286 -2.905 1.00 42.45 C ATOM 70 CZ3 TRP A 5 -0.341 3.225 -2.458 1.00 41.34 C ATOM 71 CH2 TRP A 5 -1.036 2.394 -3.347 1.00 32.03 C ATOM 0 H TRP A 5 0.304 4.008 1.334 1.00 62.23 H new ATOM 0 HA TRP A 5 -2.308 3.095 2.144 1.00 31.03 H new ATOM 0 HB2 TRP A 5 0.457 1.913 1.870 1.00 3.11 H new ATOM 0 HB3 TRP A 5 -0.777 1.032 2.748 1.00 3.11 H new ATOM 0 HD1 TRP A 5 -2.263 -0.516 1.291 1.00 3.23 H new ATOM 0 HE1 TRP A 5 -2.813 -0.761 -1.225 1.00 15.43 H new ATOM 0 HE3 TRP A 5 0.229 3.603 -0.426 1.00 55.33 H new ATOM 0 HZ2 TRP A 5 -2.242 0.646 -3.591 1.00 42.45 H new ATOM 0 HZ3 TRP A 5 0.180 4.091 -2.839 1.00 41.34 H new ATOM 0 HH2 TRP A 5 -1.042 2.632 -4.400 1.00 32.03 H new ATOM 82 N LYS A 6 -1.242 4.492 4.395 1.00 5.10 N ATOM 83 CA LYS A 6 -1.148 4.776 5.822 1.00 14.31 C ATOM 84 C LYS A 6 -2.407 5.478 6.320 1.00 15.53 C ATOM 85 O LYS A 6 -3.267 4.860 6.949 1.00 41.24 O ATOM 86 CB LYS A 6 0.080 5.642 6.112 1.00 53.35 C ATOM 87 CG LYS A 6 0.077 6.257 7.501 1.00 60.25 C ATOM 88 CD LYS A 6 -0.014 7.772 7.440 1.00 51.33 C ATOM 89 CE LYS A 6 1.326 8.424 7.746 1.00 14.02 C ATOM 90 NZ LYS A 6 1.245 9.910 7.692 1.00 12.03 N ATOM 0 H LYS A 6 -1.396 5.314 3.811 1.00 5.10 H new ATOM 0 HA LYS A 6 -1.048 3.828 6.350 1.00 14.31 H new ATOM 0 HB2 LYS A 6 0.978 5.035 5.994 1.00 53.35 H new ATOM 0 HB3 LYS A 6 0.135 6.439 5.371 1.00 53.35 H new ATOM 0 HG2 LYS A 6 -0.764 5.864 8.072 1.00 60.25 H new ATOM 0 HG3 LYS A 6 0.985 5.967 8.030 1.00 60.25 H new ATOM 0 HD2 LYS A 6 -0.351 8.078 6.449 1.00 51.33 H new ATOM 0 HD3 LYS A 6 -0.761 8.122 8.153 1.00 51.33 H new ATOM 0 HE2 LYS A 6 1.663 8.114 8.735 1.00 14.02 H new ATOM 0 HE3 LYS A 6 2.071 8.075 7.032 1.00 14.02 H new ATOM 0 HZ1 LYS A 6 2.178 10.317 7.906 1.00 12.03 H new ATOM 0 HZ2 LYS A 6 0.948 10.207 6.741 1.00 12.03 H new ATOM 0 HZ3 LYS A 6 0.552 10.246 8.391 1.00 12.03 H new ATOM 104 N ARG A 7 -2.510 6.772 6.035 1.00 54.34 N ATOM 105 CA ARG A 7 -3.665 7.558 6.454 1.00 62.23 C ATOM 106 C ARG A 7 -4.717 7.610 5.350 1.00 61.43 C ATOM 107 O ARG A 7 -5.748 6.942 5.428 1.00 72.32 O ATOM 108 CB ARG A 7 -3.234 8.977 6.829 1.00 21.22 C ATOM 109 CG ARG A 7 -3.638 9.384 8.237 1.00 72.22 C ATOM 110 CD ARG A 7 -3.058 8.440 9.278 1.00 62.50 C ATOM 111 NE ARG A 7 -2.089 9.108 10.143 1.00 35.44 N ATOM 112 CZ ARG A 7 -2.430 9.908 11.147 1.00 54.52 C ATOM 113 NH1 ARG A 7 -3.709 10.139 11.410 1.00 12.40 N ATOM 114 NH2 ARG A 7 -1.491 10.480 11.890 1.00 72.12 N ATOM 0 H ARG A 7 -1.808 7.299 5.516 1.00 54.34 H new ATOM 0 HA ARG A 7 -4.103 7.076 7.328 1.00 62.23 H new ATOM 0 HB2 ARG A 7 -2.151 9.056 6.734 1.00 21.22 H new ATOM 0 HB3 ARG A 7 -3.669 9.680 6.118 1.00 21.22 H new ATOM 0 HG2 ARG A 7 -3.297 10.400 8.435 1.00 72.22 H new ATOM 0 HG3 ARG A 7 -4.725 9.392 8.317 1.00 72.22 H new ATOM 0 HD2 ARG A 7 -3.865 8.031 9.886 1.00 62.50 H new ATOM 0 HD3 ARG A 7 -2.578 7.599 8.777 1.00 62.50 H new ATOM 0 HE ARG A 7 -1.097 8.952 9.966 1.00 35.44 H new ATOM 0 HH11 ARG A 7 -4.434 9.702 10.841 1.00 12.40 H new ATOM 0 HH12 ARG A 7 -3.968 10.754 12.182 1.00 12.40 H new ATOM 0 HH21 ARG A 7 -0.506 10.306 11.690 1.00 72.12 H new ATOM 0 HH22 ARG A 7 -1.754 11.094 12.661 1.00 72.12 H new ATOM 128 N LYS A 8 -4.449 8.408 4.322 1.00 74.13 N ATOM 129 CA LYS A 8 -5.371 8.548 3.201 1.00 73.53 C ATOM 130 C LYS A 8 -5.282 7.343 2.270 1.00 73.53 C ATOM 131 O LYS A 8 -5.133 7.493 1.057 1.00 50.35 O ATOM 132 CB LYS A 8 -5.070 9.830 2.422 1.00 4.14 C ATOM 133 CG LYS A 8 -3.619 9.952 1.989 1.00 22.32 C ATOM 134 CD LYS A 8 -3.460 9.713 0.497 1.00 35.30 C ATOM 135 CE LYS A 8 -2.279 10.485 -0.069 1.00 25.12 C ATOM 136 NZ LYS A 8 -1.425 9.632 -0.941 1.00 61.40 N ATOM 0 H LYS A 8 -3.600 8.968 4.242 1.00 74.13 H new ATOM 0 HA LYS A 8 -6.383 8.603 3.601 1.00 73.53 H new ATOM 0 HB2 LYS A 8 -5.708 9.867 1.539 1.00 4.14 H new ATOM 0 HB3 LYS A 8 -5.330 10.690 3.039 1.00 4.14 H new ATOM 0 HG2 LYS A 8 -3.245 10.944 2.241 1.00 22.32 H new ATOM 0 HG3 LYS A 8 -3.012 9.233 2.540 1.00 22.32 H new ATOM 0 HD2 LYS A 8 -3.322 8.648 0.311 1.00 35.30 H new ATOM 0 HD3 LYS A 8 -4.372 10.012 -0.019 1.00 35.30 H new ATOM 0 HE2 LYS A 8 -2.644 11.338 -0.641 1.00 25.12 H new ATOM 0 HE3 LYS A 8 -1.679 10.883 0.750 1.00 25.12 H new ATOM 0 HZ1 LYS A 8 -0.650 10.204 -1.334 1.00 61.40 H new ATOM 0 HZ2 LYS A 8 -1.029 8.850 -0.381 1.00 61.40 H new ATOM 0 HZ3 LYS A 8 -1.999 9.246 -1.718 1.00 61.40 H new ATOM 150 N CYS A 9 -5.376 6.149 2.844 1.00 32.34 N ATOM 151 CA CYS A 9 -5.307 4.917 2.065 1.00 1.53 C ATOM 152 C CYS A 9 -6.044 5.071 0.739 1.00 42.32 C ATOM 153 O CYS A 9 -7.270 4.985 0.668 1.00 61.01 O ATOM 154 CB CYS A 9 -5.899 3.753 2.860 1.00 75.33 C ATOM 155 SG CYS A 9 -7.389 4.177 3.792 1.00 14.30 S ATOM 0 H CYS A 9 -5.500 6.007 3.846 1.00 32.34 H new ATOM 0 HA CYS A 9 -4.258 4.707 1.855 1.00 1.53 H new ATOM 0 HB2 CYS A 9 -6.132 2.940 2.173 1.00 75.33 H new ATOM 0 HB3 CYS A 9 -5.145 3.379 3.552 1.00 75.33 H new ATOM 0 HG CYS A 9 -7.816 3.127 4.429 1.00 14.30 H new ATOM 161 N PRO A 10 -5.280 5.307 -0.339 1.00 34.44 N ATOM 162 CA PRO A 10 -5.840 5.479 -1.683 1.00 24.23 C ATOM 163 C PRO A 10 -6.406 4.180 -2.246 1.00 24.21 C ATOM 164 O PRO A 10 -7.409 4.186 -2.961 1.00 2.04 O ATOM 165 CB PRO A 10 -4.638 5.942 -2.510 1.00 62.42 C ATOM 166 CG PRO A 10 -3.451 5.405 -1.787 1.00 41.03 C ATOM 167 CD PRO A 10 -3.812 5.422 -0.328 1.00 34.12 C ATOM 0 HA PRO A 10 -6.676 6.179 -1.691 1.00 24.23 H new ATOM 0 HB2 PRO A 10 -4.687 5.559 -3.529 1.00 62.42 H new ATOM 0 HB3 PRO A 10 -4.601 7.029 -2.580 1.00 62.42 H new ATOM 0 HG2 PRO A 10 -3.216 4.394 -2.119 1.00 41.03 H new ATOM 0 HG3 PRO A 10 -2.569 6.016 -1.978 1.00 41.03 H new ATOM 0 HD2 PRO A 10 -3.348 4.596 0.210 1.00 34.12 H new ATOM 0 HD3 PRO A 10 -3.484 6.342 0.156 1.00 34.12 H new ATOM 175 N LEU A 11 -5.757 3.067 -1.920 1.00 15.02 N ATOM 176 CA LEU A 11 -6.197 1.759 -2.393 1.00 21.10 C ATOM 177 C LEU A 11 -6.454 0.815 -1.223 1.00 22.30 C ATOM 178 O LEU A 11 -7.365 -0.012 -1.267 1.00 51.02 O ATOM 179 CB LEU A 11 -5.149 1.155 -3.330 1.00 13.21 C ATOM 180 CG LEU A 11 -5.370 -0.303 -3.733 1.00 72.12 C ATOM 181 CD1 LEU A 11 -4.770 -0.575 -5.104 1.00 12.40 C ATOM 182 CD2 LEU A 11 -4.774 -1.240 -2.693 1.00 32.30 C ATOM 0 H LEU A 11 -4.925 3.044 -1.330 1.00 15.02 H new ATOM 0 HA LEU A 11 -7.131 1.893 -2.940 1.00 21.10 H new ATOM 0 HB2 LEU A 11 -5.109 1.760 -4.236 1.00 13.21 H new ATOM 0 HB3 LEU A 11 -4.173 1.235 -2.851 1.00 13.21 H new ATOM 0 HG LEU A 11 -6.443 -0.486 -3.786 1.00 72.12 H new ATOM 0 HD11 LEU A 11 -4.937 -1.618 -5.374 1.00 12.40 H new ATOM 0 HD12 LEU A 11 -5.243 0.071 -5.843 1.00 12.40 H new ATOM 0 HD13 LEU A 11 -3.699 -0.374 -5.079 1.00 12.40 H new ATOM 0 HD21 LEU A 11 -4.941 -2.274 -2.996 1.00 32.30 H new ATOM 0 HD22 LEU A 11 -3.703 -1.055 -2.608 1.00 32.30 H new ATOM 0 HD23 LEU A 11 -5.251 -1.064 -1.729 1.00 32.30 H new ATOM 194 N PHE A 12 -5.646 0.945 -0.176 1.00 63.30 N ATOM 195 CA PHE A 12 -5.786 0.104 1.007 1.00 30.21 C ATOM 196 C PHE A 12 -7.257 -0.108 1.353 1.00 52.43 C ATOM 197 O PHE A 12 -7.729 -1.240 1.439 1.00 74.33 O ATOM 198 CB PHE A 12 -5.057 0.733 2.196 1.00 44.43 C ATOM 199 CG PHE A 12 -4.218 -0.243 2.970 1.00 42.12 C ATOM 200 CD1 PHE A 12 -4.603 -1.569 3.085 1.00 52.22 C ATOM 201 CD2 PHE A 12 -3.044 0.165 3.582 1.00 44.12 C ATOM 202 CE1 PHE A 12 -3.834 -2.469 3.797 1.00 5.12 C ATOM 203 CE2 PHE A 12 -2.270 -0.731 4.295 1.00 5.32 C ATOM 204 CZ PHE A 12 -2.665 -2.050 4.402 1.00 4.30 C ATOM 0 H PHE A 12 -4.887 1.625 -0.123 1.00 63.30 H new ATOM 0 HA PHE A 12 -5.339 -0.865 0.787 1.00 30.21 H new ATOM 0 HB2 PHE A 12 -4.420 1.541 1.835 1.00 44.43 H new ATOM 0 HB3 PHE A 12 -5.791 1.180 2.866 1.00 44.43 H new ATOM 0 HD1 PHE A 12 -5.515 -1.903 2.612 1.00 52.22 H new ATOM 0 HD2 PHE A 12 -2.730 1.195 3.501 1.00 44.12 H new ATOM 0 HE1 PHE A 12 -4.147 -3.499 3.881 1.00 5.12 H new ATOM 0 HE2 PHE A 12 -1.357 -0.400 4.768 1.00 5.32 H new ATOM 0 HZ PHE A 12 -2.061 -2.752 4.957 1.00 4.30 H new ATOM 214 N GLY A 13 -7.977 0.993 1.551 1.00 43.04 N ATOM 215 CA GLY A 13 -9.386 0.908 1.885 1.00 32.43 C ATOM 216 C GLY A 13 -10.266 1.622 0.878 1.00 5.14 C ATOM 217 O GLY A 13 -11.280 2.218 1.241 1.00 41.32 O ATOM 0 H GLY A 13 -7.609 1.942 1.486 1.00 43.04 H new ATOM 0 HA2 GLY A 13 -9.680 -0.140 1.941 1.00 32.43 H new ATOM 0 HA3 GLY A 13 -9.548 1.338 2.873 1.00 32.43 H new ATOM 221 N LYS A 14 -9.876 1.564 -0.391 1.00 13.33 N ATOM 222 CA LYS A 14 -10.635 2.211 -1.455 1.00 34.15 C ATOM 223 C LYS A 14 -12.134 2.007 -1.255 1.00 2.11 C ATOM 224 O LYS A 14 -12.865 2.952 -0.960 1.00 24.44 O ATOM 225 CB LYS A 14 -10.212 1.660 -2.818 1.00 52.33 C ATOM 226 CG LYS A 14 -10.652 2.526 -3.987 1.00 23.34 C ATOM 227 CD LYS A 14 -9.472 2.933 -4.853 1.00 52.24 C ATOM 228 CE LYS A 14 -9.821 2.875 -6.333 1.00 31.23 C ATOM 229 NZ LYS A 14 -8.608 2.724 -7.183 1.00 70.12 N ATOM 0 H LYS A 14 -9.039 1.075 -0.708 1.00 13.33 H new ATOM 0 HA LYS A 14 -10.424 3.280 -1.420 1.00 34.15 H new ATOM 0 HB2 LYS A 14 -9.127 1.560 -2.839 1.00 52.33 H new ATOM 0 HB3 LYS A 14 -10.627 0.660 -2.941 1.00 52.33 H new ATOM 0 HG2 LYS A 14 -11.378 1.982 -4.591 1.00 23.34 H new ATOM 0 HG3 LYS A 14 -11.154 3.418 -3.612 1.00 23.34 H new ATOM 0 HD2 LYS A 14 -9.159 3.944 -4.591 1.00 52.24 H new ATOM 0 HD3 LYS A 14 -8.627 2.275 -4.651 1.00 52.24 H new ATOM 0 HE2 LYS A 14 -10.498 2.040 -6.514 1.00 31.23 H new ATOM 0 HE3 LYS A 14 -10.353 3.783 -6.617 1.00 31.23 H new ATOM 0 HZ1 LYS A 14 -8.888 2.688 -8.184 1.00 70.12 H new ATOM 0 HZ2 LYS A 14 -7.973 3.534 -7.029 1.00 70.12 H new ATOM 0 HZ3 LYS A 14 -8.114 1.844 -6.930 1.00 70.12 H new ATOM 243 N GLY A 15 -12.585 0.767 -1.417 1.00 63.30 N ATOM 244 CA GLY A 15 -13.994 0.462 -1.249 1.00 64.23 C ATOM 245 C GLY A 15 -14.530 0.917 0.093 1.00 5.35 C ATOM 246 O GLY A 15 -15.108 1.997 0.205 1.00 41.31 O ATOM 0 H GLY A 15 -12.000 -0.032 -1.662 1.00 63.30 H new ATOM 0 HA2 GLY A 15 -14.564 0.941 -2.045 1.00 64.23 H new ATOM 0 HA3 GLY A 15 -14.145 -0.613 -1.351 1.00 64.23 H new ATOM 250 N GLY A 16 -14.338 0.090 1.117 1.00 53.21 N ATOM 251 CA GLY A 16 -14.814 0.431 2.445 1.00 74.31 C ATOM 252 C GLY A 16 -15.310 -0.780 3.211 1.00 14.50 C ATOM 253 O GLY A 16 -16.118 -0.652 4.131 1.00 54.23 O ATOM 0 H GLY A 16 -13.862 -0.809 1.050 1.00 53.21 H new ATOM 0 HA2 GLY A 16 -14.009 0.907 3.005 1.00 74.31 H new ATOM 0 HA3 GLY A 16 -15.620 1.160 2.363 1.00 74.31 H new TER 257 GLY A 16