USER MOD reduce.3.24.130724 H: found=0, std=0, add=135, rem=0, adj=1 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+ 180:sc= -0.37 (180deg=-0.37) 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 42:sc= -0.641 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.255 -0.070 0.485 1.00 44.23 N ATOM 2 CA VAL A 1 2.394 -0.508 -0.313 1.00 62.14 C ATOM 3 C VAL A 1 3.308 0.663 -0.657 1.00 55.13 C ATOM 4 O VAL A 1 4.519 0.499 -0.794 1.00 64.02 O ATOM 5 CB VAL A 1 1.937 -1.189 -1.617 1.00 41.54 C ATOM 6 CG1 VAL A 1 1.221 -2.496 -1.315 1.00 63.20 C ATOM 7 CG2 VAL A 1 1.043 -0.255 -2.420 1.00 23.11 C ATOM 0 H1 VAL A 1 0.650 -0.887 0.704 1.00 44.23 H new ATOM 0 H2 VAL A 1 1.595 0.357 1.370 1.00 44.23 H new ATOM 0 H3 VAL A 1 0.706 0.633 -0.050 1.00 44.23 H new ATOM 0 HA VAL A 1 2.945 -1.229 0.291 1.00 62.14 H new ATOM 0 HB VAL A 1 2.819 -1.416 -2.216 1.00 41.54 H new ATOM 0 HG11 VAL A 1 0.906 -2.962 -2.248 1.00 63.20 H new ATOM 0 HG12 VAL A 1 1.897 -3.167 -0.784 1.00 63.20 H new ATOM 0 HG13 VAL A 1 0.347 -2.297 -0.695 1.00 63.20 H new ATOM 0 HG21 VAL A 1 0.729 -0.752 -3.338 1.00 23.11 H new ATOM 0 HG22 VAL A 1 0.164 0.005 -1.829 1.00 23.11 H new ATOM 0 HG23 VAL A 1 1.594 0.652 -2.668 1.00 23.11 H new ATOM 17 N ALA A 2 2.717 1.846 -0.795 1.00 64.12 N ATOM 18 CA ALA A 2 3.478 3.046 -1.121 1.00 22.14 C ATOM 19 C ALA A 2 3.527 4.003 0.065 1.00 4.23 C ATOM 20 O ALA A 2 4.101 3.686 1.107 1.00 10.35 O ATOM 21 CB ALA A 2 2.878 3.738 -2.336 1.00 20.15 C ATOM 0 H ALA A 2 1.714 1.999 -0.686 1.00 64.12 H new ATOM 0 HA ALA A 2 4.499 2.746 -1.355 1.00 22.14 H new ATOM 0 HB1 ALA A 2 3.456 4.632 -2.568 1.00 20.15 H new ATOM 0 HB2 ALA A 2 2.901 3.060 -3.189 1.00 20.15 H new ATOM 0 HB3 ALA A 2 1.846 4.018 -2.123 1.00 20.15 H new ATOM 27 N ARG A 3 2.923 5.175 -0.101 1.00 2.22 N ATOM 28 CA ARG A 3 2.900 6.179 0.956 1.00 42.41 C ATOM 29 C ARG A 3 1.466 6.560 1.313 1.00 3.01 C ATOM 30 O ARG A 3 1.156 6.835 2.471 1.00 24.14 O ATOM 31 CB ARG A 3 3.677 7.424 0.523 1.00 52.23 C ATOM 32 CG ARG A 3 5.126 7.142 0.159 1.00 15.44 C ATOM 33 CD ARG A 3 5.649 8.142 -0.860 1.00 53.11 C ATOM 34 NE ARG A 3 6.597 7.532 -1.788 1.00 61.11 N ATOM 35 CZ ARG A 3 7.851 7.233 -1.467 1.00 33.54 C ATOM 36 NH1 ARG A 3 8.304 7.485 -0.247 1.00 2.43 N ATOM 37 NH2 ARG A 3 8.653 6.679 -2.366 1.00 64.44 N ATOM 0 H ARG A 3 2.443 5.453 -0.957 1.00 2.22 H new ATOM 0 HA ARG A 3 3.375 5.751 1.839 1.00 42.41 H new ATOM 0 HB2 ARG A 3 3.177 7.874 -0.335 1.00 52.23 H new ATOM 0 HB3 ARG A 3 3.650 8.157 1.329 1.00 52.23 H new ATOM 0 HG2 ARG A 3 5.742 7.180 1.057 1.00 15.44 H new ATOM 0 HG3 ARG A 3 5.211 6.133 -0.243 1.00 15.44 H new ATOM 0 HD2 ARG A 3 4.812 8.561 -1.419 1.00 53.11 H new ATOM 0 HD3 ARG A 3 6.132 8.970 -0.341 1.00 53.11 H new ATOM 0 HE ARG A 3 6.279 7.324 -2.735 1.00 61.11 H new ATOM 0 HH11 ARG A 3 7.689 7.909 0.448 1.00 2.43 H new ATOM 0 HH12 ARG A 3 9.267 7.255 -0.003 1.00 2.43 H new ATOM 0 HH21 ARG A 3 8.307 6.482 -3.305 1.00 64.44 H new ATOM 0 HH22 ARG A 3 9.616 6.450 -2.118 1.00 64.44 H new ATOM 51 N GLY A 4 0.595 6.574 0.308 1.00 3.25 N ATOM 52 CA GLY A 4 -0.795 6.923 0.537 1.00 62.02 C ATOM 53 C GLY A 4 -1.540 5.856 1.314 1.00 11.21 C ATOM 54 O GLY A 4 -2.685 6.059 1.717 1.00 34.10 O ATOM 0 H GLY A 4 0.827 6.350 -0.660 1.00 3.25 H new ATOM 0 HA2 GLY A 4 -0.845 7.866 1.081 1.00 62.02 H new ATOM 0 HA3 GLY A 4 -1.289 7.082 -0.421 1.00 62.02 H new ATOM 58 N TRP A 5 -0.890 4.717 1.524 1.00 54.14 N ATOM 59 CA TRP A 5 -1.500 3.613 2.257 1.00 53.35 C ATOM 60 C TRP A 5 -1.491 3.885 3.757 1.00 51.02 C ATOM 61 O TRP A 5 -1.329 2.969 4.563 1.00 21.21 O ATOM 62 CB TRP A 5 -0.763 2.307 1.958 1.00 72.32 C ATOM 63 CG TRP A 5 -1.233 1.633 0.704 1.00 33.24 C ATOM 64 CD1 TRP A 5 -1.890 0.439 0.613 1.00 54.13 C ATOM 65 CD2 TRP A 5 -1.080 2.113 -0.636 1.00 34.22 C ATOM 66 NE1 TRP A 5 -2.155 0.148 -0.704 1.00 12.11 N ATOM 67 CE2 TRP A 5 -1.669 1.159 -1.489 1.00 52.55 C ATOM 68 CE3 TRP A 5 -0.505 3.256 -1.198 1.00 34.24 C ATOM 69 CZ2 TRP A 5 -1.697 1.316 -2.873 1.00 21.13 C ATOM 70 CZ3 TRP A 5 -0.533 3.409 -2.571 1.00 14.44 C ATOM 71 CH2 TRP A 5 -1.126 2.444 -3.396 1.00 14.43 C ATOM 0 H TRP A 5 0.059 4.534 1.197 1.00 54.14 H new ATOM 0 HA TRP A 5 -2.536 3.520 1.930 1.00 53.35 H new ATOM 0 HB2 TRP A 5 0.304 2.512 1.874 1.00 72.32 H new ATOM 0 HB3 TRP A 5 -0.892 1.625 2.799 1.00 72.32 H new ATOM 0 HD1 TRP A 5 -2.161 -0.185 1.452 1.00 54.13 H new ATOM 0 HE1 TRP A 5 -2.636 -0.686 -1.042 1.00 12.11 H new ATOM 0 HE3 TRP A 5 -0.047 4.006 -0.570 1.00 34.24 H new ATOM 0 HZ2 TRP A 5 -2.153 0.573 -3.511 1.00 21.13 H new ATOM 0 HZ3 TRP A 5 -0.090 4.288 -3.016 1.00 14.44 H new ATOM 0 HH2 TRP A 5 -1.132 2.594 -4.466 1.00 14.43 H new ATOM 82 N LYS A 6 -1.666 5.149 4.126 1.00 52.42 N ATOM 83 CA LYS A 6 -1.680 5.542 5.530 1.00 44.32 C ATOM 84 C LYS A 6 -2.977 6.264 5.880 1.00 30.25 C ATOM 85 O LYS A 6 -3.901 5.666 6.433 1.00 4.22 O ATOM 86 CB LYS A 6 -0.482 6.444 5.840 1.00 75.20 C ATOM 87 CG LYS A 6 0.800 5.678 6.115 1.00 1.34 C ATOM 88 CD LYS A 6 2.005 6.369 5.498 1.00 30.44 C ATOM 89 CE LYS A 6 3.144 6.500 6.498 1.00 42.24 C ATOM 90 NZ LYS A 6 4.472 6.298 5.855 1.00 60.13 N ATOM 0 H LYS A 6 -1.800 5.920 3.472 1.00 52.42 H new ATOM 0 HA LYS A 6 -1.613 4.638 6.135 1.00 44.32 H new ATOM 0 HB2 LYS A 6 -0.319 7.119 5.000 1.00 75.20 H new ATOM 0 HB3 LYS A 6 -0.718 7.063 6.705 1.00 75.20 H new ATOM 0 HG2 LYS A 6 0.945 5.584 7.191 1.00 1.34 H new ATOM 0 HG3 LYS A 6 0.714 4.668 5.715 1.00 1.34 H new ATOM 0 HD2 LYS A 6 2.345 5.804 4.630 1.00 30.44 H new ATOM 0 HD3 LYS A 6 1.716 7.358 5.142 1.00 30.44 H new ATOM 0 HE2 LYS A 6 3.110 7.487 6.960 1.00 42.24 H new ATOM 0 HE3 LYS A 6 3.012 5.770 7.296 1.00 42.24 H new ATOM 0 HZ1 LYS A 6 5.222 6.395 6.569 1.00 60.13 H new ATOM 0 HZ2 LYS A 6 4.514 5.347 5.436 1.00 60.13 H new ATOM 0 HZ3 LYS A 6 4.609 7.011 5.110 1.00 60.13 H new ATOM 104 N ARG A 7 -3.040 7.551 5.555 1.00 61.45 N ATOM 105 CA ARG A 7 -4.225 8.353 5.835 1.00 25.21 C ATOM 106 C ARG A 7 -5.234 8.249 4.695 1.00 3.23 C ATOM 107 O ARG A 7 -6.222 7.521 4.791 1.00 52.34 O ATOM 108 CB ARG A 7 -3.836 9.816 6.055 1.00 65.14 C ATOM 109 CG ARG A 7 -3.645 10.183 7.517 1.00 30.43 C ATOM 110 CD ARG A 7 -2.515 9.384 8.149 1.00 13.51 C ATOM 111 NE ARG A 7 -2.332 9.717 9.559 1.00 33.04 N ATOM 112 CZ ARG A 7 -1.344 9.236 10.306 1.00 40.45 C ATOM 113 NH1 ARG A 7 -0.454 8.407 9.778 1.00 1.14 N ATOM 114 NH2 ARG A 7 -1.244 9.586 11.582 1.00 71.23 N ATOM 0 H ARG A 7 -2.284 8.061 5.097 1.00 61.45 H new ATOM 0 HA ARG A 7 -4.688 7.967 6.743 1.00 25.21 H new ATOM 0 HB2 ARG A 7 -2.913 10.023 5.514 1.00 65.14 H new ATOM 0 HB3 ARG A 7 -4.607 10.456 5.626 1.00 65.14 H new ATOM 0 HG2 ARG A 7 -3.430 11.248 7.601 1.00 30.43 H new ATOM 0 HG3 ARG A 7 -4.571 10.001 8.063 1.00 30.43 H new ATOM 0 HD2 ARG A 7 -2.726 8.319 8.052 1.00 13.51 H new ATOM 0 HD3 ARG A 7 -1.588 9.576 7.608 1.00 13.51 H new ATOM 0 HE ARG A 7 -2.999 10.354 9.994 1.00 33.04 H new ATOM 0 HH11 ARG A 7 -0.527 8.138 8.797 1.00 1.14 H new ATOM 0 HH12 ARG A 7 0.304 8.039 10.353 1.00 1.14 H new ATOM 0 HH21 ARG A 7 -1.926 10.225 11.991 1.00 71.23 H new ATOM 0 HH22 ARG A 7 -0.485 9.216 12.154 1.00 71.23 H new ATOM 128 N LYS A 8 -4.978 8.983 3.617 1.00 32.42 N ATOM 129 CA LYS A 8 -5.863 8.974 2.458 1.00 65.10 C ATOM 130 C LYS A 8 -5.680 7.697 1.644 1.00 44.12 C ATOM 131 O LYS A 8 -5.413 7.749 0.442 1.00 21.35 O ATOM 132 CB LYS A 8 -5.594 10.196 1.577 1.00 54.11 C ATOM 133 CG LYS A 8 -5.471 11.493 2.357 1.00 2.24 C ATOM 134 CD LYS A 8 -6.816 11.951 2.896 1.00 71.54 C ATOM 135 CE LYS A 8 -6.660 13.089 3.892 1.00 50.10 C ATOM 136 NZ LYS A 8 -7.708 14.132 3.711 1.00 21.34 N ATOM 0 H LYS A 8 -4.165 9.592 3.522 1.00 32.42 H new ATOM 0 HA LYS A 8 -6.892 9.011 2.817 1.00 65.10 H new ATOM 0 HB2 LYS A 8 -4.675 10.032 1.014 1.00 54.11 H new ATOM 0 HB3 LYS A 8 -6.400 10.294 0.850 1.00 54.11 H new ATOM 0 HG2 LYS A 8 -4.774 11.356 3.184 1.00 2.24 H new ATOM 0 HG3 LYS A 8 -5.054 12.267 1.713 1.00 2.24 H new ATOM 0 HD2 LYS A 8 -7.449 12.274 2.070 1.00 71.54 H new ATOM 0 HD3 LYS A 8 -7.321 11.113 3.376 1.00 71.54 H new ATOM 0 HE2 LYS A 8 -6.712 12.694 4.906 1.00 50.10 H new ATOM 0 HE3 LYS A 8 -5.675 13.540 3.776 1.00 50.10 H new ATOM 0 HZ1 LYS A 8 -7.567 14.890 4.409 1.00 21.34 H new ATOM 0 HZ2 LYS A 8 -7.642 14.528 2.751 1.00 21.34 H new ATOM 0 HZ3 LYS A 8 -8.648 13.707 3.846 1.00 21.34 H new ATOM 150 N CYS A 9 -5.826 6.554 2.304 1.00 21.21 N ATOM 151 CA CYS A 9 -5.677 5.263 1.641 1.00 54.32 C ATOM 152 C CYS A 9 -6.334 5.281 0.264 1.00 33.44 C ATOM 153 O CYS A 9 -7.553 5.172 0.130 1.00 53.32 O ATOM 154 CB CYS A 9 -6.288 4.153 2.497 1.00 54.10 C ATOM 155 SG CYS A 9 -5.381 3.815 4.024 1.00 33.30 S ATOM 0 H CYS A 9 -6.047 6.494 3.298 1.00 21.21 H new ATOM 0 HA CYS A 9 -4.612 5.068 1.513 1.00 54.32 H new ATOM 0 HB2 CYS A 9 -7.313 4.425 2.749 1.00 54.10 H new ATOM 0 HB3 CYS A 9 -6.337 3.238 1.906 1.00 54.10 H new ATOM 0 HG CYS A 9 -5.007 4.937 4.564 1.00 33.30 H new ATOM 161 N PRO A 10 -5.509 5.422 -0.784 1.00 32.14 N ATOM 162 CA PRO A 10 -5.988 5.458 -2.169 1.00 1.23 C ATOM 163 C PRO A 10 -6.510 4.104 -2.637 1.00 41.23 C ATOM 164 O PRO A 10 -7.509 4.027 -3.354 1.00 23.40 O ATOM 165 CB PRO A 10 -4.742 5.855 -2.964 1.00 41.33 C ATOM 166 CG PRO A 10 -3.597 5.405 -2.124 1.00 42.24 C ATOM 167 CD PRO A 10 -4.045 5.556 -0.697 1.00 54.51 C ATOM 0 HA PRO A 10 -6.826 6.144 -2.293 1.00 1.23 H new ATOM 0 HB2 PRO A 10 -4.727 5.375 -3.943 1.00 41.33 H new ATOM 0 HB3 PRO A 10 -4.708 6.931 -3.136 1.00 41.33 H new ATOM 0 HG2 PRO A 10 -3.335 4.370 -2.343 1.00 42.24 H new ATOM 0 HG3 PRO A 10 -2.709 6.006 -2.320 1.00 42.24 H new ATOM 0 HD2 PRO A 10 -3.609 4.790 -0.056 1.00 54.51 H new ATOM 0 HD3 PRO A 10 -3.754 6.522 -0.284 1.00 54.51 H new ATOM 175 N LEU A 11 -5.829 3.039 -2.228 1.00 53.33 N ATOM 176 CA LEU A 11 -6.225 1.687 -2.606 1.00 70.10 C ATOM 177 C LEU A 11 -6.468 0.826 -1.371 1.00 32.32 C ATOM 178 O LEU A 11 -7.362 -0.021 -1.358 1.00 12.25 O ATOM 179 CB LEU A 11 -5.149 1.046 -3.485 1.00 12.23 C ATOM 180 CG LEU A 11 -5.248 -0.469 -3.669 1.00 44.51 C ATOM 181 CD1 LEU A 11 -4.666 -0.882 -5.012 1.00 51.42 C ATOM 182 CD2 LEU A 11 -4.538 -1.191 -2.534 1.00 23.25 C ATOM 0 H LEU A 11 -5.000 3.086 -1.635 1.00 53.33 H new ATOM 0 HA LEU A 11 -7.155 1.752 -3.170 1.00 70.10 H new ATOM 0 HB2 LEU A 11 -5.185 1.515 -4.469 1.00 12.23 H new ATOM 0 HB3 LEU A 11 -4.173 1.277 -3.057 1.00 12.23 H new ATOM 0 HG LEU A 11 -6.301 -0.750 -3.650 1.00 44.51 H new ATOM 0 HD11 LEU A 11 -4.745 -1.963 -5.126 1.00 51.42 H new ATOM 0 HD12 LEU A 11 -5.218 -0.392 -5.814 1.00 51.42 H new ATOM 0 HD13 LEU A 11 -3.618 -0.588 -5.060 1.00 51.42 H new ATOM 0 HD21 LEU A 11 -4.619 -2.268 -2.681 1.00 23.25 H new ATOM 0 HD22 LEU A 11 -3.487 -0.904 -2.522 1.00 23.25 H new ATOM 0 HD23 LEU A 11 -4.999 -0.919 -1.585 1.00 23.25 H new ATOM 194 N PHE A 12 -5.668 1.049 -0.333 1.00 72.24 N ATOM 195 CA PHE A 12 -5.797 0.294 0.908 1.00 52.13 C ATOM 196 C PHE A 12 -7.264 0.030 1.234 1.00 53.23 C ATOM 197 O PHE A 12 -7.691 -1.119 1.342 1.00 43.34 O ATOM 198 CB PHE A 12 -5.135 1.051 2.061 1.00 41.02 C ATOM 199 CG PHE A 12 -4.274 0.182 2.932 1.00 64.01 C ATOM 200 CD1 PHE A 12 -4.579 -1.157 3.115 1.00 22.11 C ATOM 201 CD2 PHE A 12 -3.159 0.704 3.568 1.00 11.32 C ATOM 202 CE1 PHE A 12 -3.788 -1.960 3.916 1.00 51.32 C ATOM 203 CE2 PHE A 12 -2.365 -0.093 4.370 1.00 65.44 C ATOM 204 CZ PHE A 12 -2.680 -1.427 4.545 1.00 51.33 C ATOM 0 H PHE A 12 -4.924 1.746 -0.327 1.00 72.24 H new ATOM 0 HA PHE A 12 -5.294 -0.664 0.775 1.00 52.13 H new ATOM 0 HB2 PHE A 12 -4.527 1.859 1.653 1.00 41.02 H new ATOM 0 HB3 PHE A 12 -5.909 1.513 2.674 1.00 41.02 H new ATOM 0 HD1 PHE A 12 -5.445 -1.579 2.626 1.00 22.11 H new ATOM 0 HD2 PHE A 12 -2.908 1.746 3.435 1.00 11.32 H new ATOM 0 HE1 PHE A 12 -4.036 -3.003 4.050 1.00 51.32 H new ATOM 0 HE2 PHE A 12 -1.499 0.326 4.860 1.00 65.44 H new ATOM 0 HZ PHE A 12 -2.061 -2.051 5.172 1.00 51.33 H new ATOM 214 N GLY A 13 -8.032 1.104 1.390 1.00 13.43 N ATOM 215 CA GLY A 13 -9.443 0.969 1.703 1.00 22.43 C ATOM 216 C GLY A 13 -10.333 1.612 0.659 1.00 40.03 C ATOM 217 O GLY A 13 -11.365 2.198 0.987 1.00 71.23 O ATOM 0 H GLY A 13 -7.702 2.065 1.305 1.00 13.43 H new ATOM 0 HA2 GLY A 13 -9.693 -0.088 1.788 1.00 22.43 H new ATOM 0 HA3 GLY A 13 -9.641 1.422 2.674 1.00 22.43 H new ATOM 221 N LYS A 14 -9.933 1.505 -0.604 1.00 12.30 N ATOM 222 CA LYS A 14 -10.701 2.082 -1.701 1.00 70.55 C ATOM 223 C LYS A 14 -12.196 1.860 -1.495 1.00 0.03 C ATOM 224 O LYS A 14 -12.946 2.805 -1.254 1.00 41.11 O ATOM 225 CB LYS A 14 -10.263 1.469 -3.034 1.00 14.11 C ATOM 226 CG LYS A 14 -10.674 2.290 -4.244 1.00 62.34 C ATOM 227 CD LYS A 14 -9.511 2.490 -5.202 1.00 53.41 C ATOM 228 CE LYS A 14 -9.539 1.474 -6.333 1.00 52.24 C ATOM 229 NZ LYS A 14 -8.189 0.907 -6.603 1.00 41.22 N ATOM 0 H LYS A 14 -9.081 1.024 -0.893 1.00 12.30 H new ATOM 0 HA LYS A 14 -10.510 3.155 -1.720 1.00 70.55 H new ATOM 0 HB2 LYS A 14 -9.179 1.355 -3.034 1.00 14.11 H new ATOM 0 HB3 LYS A 14 -10.688 0.469 -3.122 1.00 14.11 H new ATOM 0 HG2 LYS A 14 -11.492 1.791 -4.763 1.00 62.34 H new ATOM 0 HG3 LYS A 14 -11.048 3.260 -3.917 1.00 62.34 H new ATOM 0 HD2 LYS A 14 -9.548 3.498 -5.616 1.00 53.41 H new ATOM 0 HD3 LYS A 14 -8.571 2.404 -4.657 1.00 53.41 H new ATOM 0 HE2 LYS A 14 -10.227 0.668 -6.080 1.00 52.24 H new ATOM 0 HE3 LYS A 14 -9.921 1.948 -7.237 1.00 52.24 H new ATOM 0 HZ1 LYS A 14 -8.251 0.219 -7.380 1.00 41.22 H new ATOM 0 HZ2 LYS A 14 -7.538 1.673 -6.869 1.00 41.22 H new ATOM 0 HZ3 LYS A 14 -7.834 0.433 -5.748 1.00 41.22 H new ATOM 243 N GLY A 15 -12.622 0.604 -1.589 1.00 14.11 N ATOM 244 CA GLY A 15 -14.026 0.282 -1.408 1.00 63.31 C ATOM 245 C GLY A 15 -14.418 0.198 0.054 1.00 42.32 C ATOM 246 O GLY A 15 -15.000 1.133 0.602 1.00 52.22 O ATOM 0 H GLY A 15 -12.021 -0.196 -1.787 1.00 14.11 H new ATOM 0 HA2 GLY A 15 -14.636 1.039 -1.901 1.00 63.31 H new ATOM 0 HA3 GLY A 15 -14.243 -0.669 -1.894 1.00 63.31 H new ATOM 250 N GLY A 16 -14.099 -0.926 0.687 1.00 31.44 N ATOM 251 CA GLY A 16 -14.431 -1.108 2.088 1.00 32.24 C ATOM 252 C GLY A 16 -14.842 -2.532 2.407 1.00 62.22 C ATOM 253 O GLY A 16 -15.474 -2.788 3.431 1.00 35.41 O ATOM 0 H GLY A 16 -13.617 -1.714 0.255 1.00 31.44 H new ATOM 0 HA2 GLY A 16 -13.571 -0.836 2.700 1.00 32.24 H new ATOM 0 HA3 GLY A 16 -15.241 -0.430 2.357 1.00 32.24 H new TER 257 GLY A 16