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+ -161:sc= -0.145 (180deg=-0.894) 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 3.361 2.028 -5.674 1.00 60.13 N ATOM 2 CA VAL A 1 3.797 3.401 -5.449 1.00 20.21 C ATOM 3 C VAL A 1 3.201 3.962 -4.163 1.00 3.42 C ATOM 4 O VAL A 1 3.788 4.837 -3.525 1.00 74.42 O ATOM 5 CB VAL A 1 3.405 4.315 -6.625 1.00 72.41 C ATOM 6 CG1 VAL A 1 4.008 5.700 -6.449 1.00 71.14 C ATOM 7 CG2 VAL A 1 3.840 3.698 -7.946 1.00 40.30 C ATOM 0 H1 VAL A 1 4.005 1.565 -6.347 1.00 60.13 H new ATOM 0 H2 VAL A 1 3.370 1.509 -4.773 1.00 60.13 H new ATOM 0 H3 VAL A 1 2.396 2.029 -6.063 1.00 60.13 H new ATOM 0 HA VAL A 1 4.883 3.378 -5.364 1.00 20.21 H new ATOM 0 HB VAL A 1 2.320 4.417 -6.638 1.00 72.41 H new ATOM 0 HG11 VAL A 1 3.720 6.332 -7.289 1.00 71.14 H new ATOM 0 HG12 VAL A 1 3.642 6.141 -5.522 1.00 71.14 H new ATOM 0 HG13 VAL A 1 5.094 5.621 -6.410 1.00 71.14 H new ATOM 0 HG21 VAL A 1 3.555 4.357 -8.766 1.00 40.30 H new ATOM 0 HG22 VAL A 1 4.922 3.564 -7.946 1.00 40.30 H new ATOM 0 HG23 VAL A 1 3.355 2.730 -8.073 1.00 40.30 H new ATOM 17 N ALA A 2 2.033 3.454 -3.787 1.00 74.50 N ATOM 18 CA ALA A 2 1.358 3.902 -2.575 1.00 41.43 C ATOM 19 C ALA A 2 1.481 2.867 -1.463 1.00 30.41 C ATOM 20 O ALA A 2 0.483 2.301 -1.016 1.00 1.05 O ATOM 21 CB ALA A 2 -0.106 4.198 -2.865 1.00 31.32 C ATOM 0 H ALA A 2 1.533 2.731 -4.305 1.00 74.50 H new ATOM 0 HA ALA A 2 1.842 4.818 -2.237 1.00 41.43 H new ATOM 0 HB1 ALA A 2 -0.598 4.531 -1.951 1.00 31.32 H new ATOM 0 HB2 ALA A 2 -0.176 4.980 -3.621 1.00 31.32 H new ATOM 0 HB3 ALA A 2 -0.594 3.295 -3.231 1.00 31.32 H new ATOM 27 N ARG A 3 2.710 2.622 -1.021 1.00 44.32 N ATOM 28 CA ARG A 3 2.963 1.653 0.038 1.00 62.33 C ATOM 29 C ARG A 3 2.489 2.185 1.387 1.00 41.11 C ATOM 30 O ARG A 3 1.454 1.765 1.903 1.00 63.13 O ATOM 31 CB ARG A 3 4.454 1.317 0.105 1.00 21.44 C ATOM 32 CG ARG A 3 4.921 0.391 -1.006 1.00 33.52 C ATOM 33 CD ARG A 3 4.425 -1.031 -0.791 1.00 51.13 C ATOM 34 NE ARG A 3 5.526 -1.978 -0.642 1.00 63.20 N ATOM 35 CZ ARG A 3 5.394 -3.290 -0.804 1.00 24.14 C ATOM 36 NH1 ARG A 3 4.215 -3.807 -1.118 1.00 71.34 N ATOM 37 NH2 ARG A 3 6.444 -4.087 -0.651 1.00 30.51 N ATOM 0 H ARG A 3 3.547 3.082 -1.380 1.00 44.32 H new ATOM 0 HA ARG A 3 2.403 0.747 -0.192 1.00 62.33 H new ATOM 0 HB2 ARG A 3 5.028 2.242 0.061 1.00 21.44 H new ATOM 0 HB3 ARG A 3 4.670 0.853 1.068 1.00 21.44 H new ATOM 0 HG2 ARG A 3 4.561 0.762 -1.966 1.00 33.52 H new ATOM 0 HG3 ARG A 3 6.010 0.395 -1.051 1.00 33.52 H new ATOM 0 HD2 ARG A 3 3.795 -1.065 0.098 1.00 51.13 H new ATOM 0 HD3 ARG A 3 3.802 -1.329 -1.634 1.00 51.13 H new ATOM 0 HE ARG A 3 6.447 -1.612 -0.400 1.00 63.20 H new ATOM 0 HH11 ARG A 3 3.406 -3.197 -1.236 1.00 71.34 H new ATOM 0 HH12 ARG A 3 4.117 -4.815 -1.242 1.00 71.34 H new ATOM 0 HH21 ARG A 3 7.353 -3.692 -0.409 1.00 30.51 H new ATOM 0 HH22 ARG A 3 6.342 -5.094 -0.775 1.00 30.51 H new ATOM 51 N GLY A 4 3.255 3.113 1.954 1.00 73.05 N ATOM 52 CA GLY A 4 2.897 3.687 3.238 1.00 61.15 C ATOM 53 C GLY A 4 2.696 5.188 3.166 1.00 62.30 C ATOM 54 O GLY A 4 3.520 5.955 3.664 1.00 14.15 O ATOM 0 H GLY A 4 4.117 3.477 1.547 1.00 73.05 H new ATOM 0 HA2 GLY A 4 1.982 3.218 3.600 1.00 61.15 H new ATOM 0 HA3 GLY A 4 3.679 3.463 3.964 1.00 61.15 H new ATOM 58 N TRP A 5 1.601 5.607 2.544 1.00 53.15 N ATOM 59 CA TRP A 5 1.295 7.027 2.407 1.00 65.20 C ATOM 60 C TRP A 5 0.326 7.482 3.492 1.00 21.02 C ATOM 61 O TRP A 5 -0.814 7.848 3.207 1.00 72.02 O ATOM 62 CB TRP A 5 0.704 7.312 1.025 1.00 21.24 C ATOM 63 CG TRP A 5 1.711 7.222 -0.082 1.00 34.25 C ATOM 64 CD1 TRP A 5 2.659 6.254 -0.250 1.00 4.12 C ATOM 65 CD2 TRP A 5 1.869 8.136 -1.172 1.00 72.32 C ATOM 66 NE1 TRP A 5 3.398 6.511 -1.380 1.00 2.55 N ATOM 67 CE2 TRP A 5 2.932 7.660 -1.964 1.00 24.43 C ATOM 68 CE3 TRP A 5 1.215 9.309 -1.558 1.00 74.54 C ATOM 69 CZ2 TRP A 5 3.355 8.317 -3.116 1.00 12.21 C ATOM 70 CZ3 TRP A 5 1.635 9.960 -2.702 1.00 42.20 C ATOM 71 CH2 TRP A 5 2.696 9.463 -3.470 1.00 44.34 C ATOM 0 H TRP A 5 0.910 4.984 2.126 1.00 53.15 H new ATOM 0 HA TRP A 5 2.224 7.586 2.519 1.00 65.20 H new ATOM 0 HB2 TRP A 5 -0.103 6.606 0.830 1.00 21.24 H new ATOM 0 HB3 TRP A 5 0.263 8.309 1.025 1.00 21.24 H new ATOM 0 HD1 TRP A 5 2.807 5.410 0.408 1.00 4.12 H new ATOM 0 HE1 TRP A 5 4.168 5.939 -1.727 1.00 2.55 H new ATOM 0 HE3 TRP A 5 0.396 9.700 -0.973 1.00 74.54 H new ATOM 0 HZ2 TRP A 5 4.173 7.936 -3.709 1.00 12.21 H new ATOM 0 HZ3 TRP A 5 1.137 10.868 -3.009 1.00 42.20 H new ATOM 0 HH2 TRP A 5 3.000 9.995 -4.359 1.00 44.34 H new ATOM 82 N LYS A 6 0.786 7.457 4.739 1.00 41.44 N ATOM 83 CA LYS A 6 -0.040 7.869 5.868 1.00 44.14 C ATOM 84 C LYS A 6 -0.691 9.222 5.600 1.00 34.02 C ATOM 85 O LYS A 6 -1.889 9.399 5.824 1.00 50.44 O ATOM 86 CB LYS A 6 0.803 7.940 7.143 1.00 1.30 C ATOM 87 CG LYS A 6 2.065 8.773 6.993 1.00 75.11 C ATOM 88 CD LYS A 6 1.885 10.166 7.572 1.00 3.13 C ATOM 89 CE LYS A 6 2.461 10.264 8.977 1.00 44.25 C ATOM 90 NZ LYS A 6 3.746 11.018 8.998 1.00 73.32 N ATOM 0 H LYS A 6 1.727 7.156 4.993 1.00 41.44 H new ATOM 0 HA LYS A 6 -0.827 7.127 6.001 1.00 44.14 H new ATOM 0 HB2 LYS A 6 0.196 8.357 7.947 1.00 1.30 H new ATOM 0 HB3 LYS A 6 1.079 6.929 7.443 1.00 1.30 H new ATOM 0 HG2 LYS A 6 2.894 8.274 7.495 1.00 75.11 H new ATOM 0 HG3 LYS A 6 2.330 8.848 5.938 1.00 75.11 H new ATOM 0 HD2 LYS A 6 2.373 10.896 6.926 1.00 3.13 H new ATOM 0 HD3 LYS A 6 0.825 10.418 7.594 1.00 3.13 H new ATOM 0 HE2 LYS A 6 1.741 10.755 9.631 1.00 44.25 H new ATOM 0 HE3 LYS A 6 2.621 9.262 9.375 1.00 44.25 H new ATOM 0 HZ1 LYS A 6 4.106 11.063 9.973 1.00 73.32 H new ATOM 0 HZ2 LYS A 6 4.441 10.536 8.394 1.00 73.32 H new ATOM 0 HZ3 LYS A 6 3.588 11.983 8.642 1.00 73.32 H new ATOM 104 N ARG A 7 0.104 10.172 5.120 1.00 52.23 N ATOM 105 CA ARG A 7 -0.397 11.509 4.822 1.00 64.23 C ATOM 106 C ARG A 7 -0.187 11.852 3.350 1.00 51.12 C ATOM 107 O ARG A 7 -1.064 11.623 2.516 1.00 22.44 O ATOM 108 CB ARG A 7 0.302 12.546 5.703 1.00 52.22 C ATOM 109 CG ARG A 7 -0.330 12.703 7.076 1.00 21.14 C ATOM 110 CD ARG A 7 0.681 13.190 8.102 1.00 3.42 C ATOM 111 NE ARG A 7 0.584 14.630 8.326 1.00 53.34 N ATOM 112 CZ ARG A 7 -0.415 15.206 8.986 1.00 73.44 C ATOM 113 NH1 ARG A 7 -1.397 14.467 9.485 1.00 64.01 N ATOM 114 NH2 ARG A 7 -0.434 16.522 9.148 1.00 44.42 N ATOM 0 H ARG A 7 1.097 10.041 4.929 1.00 52.23 H new ATOM 0 HA ARG A 7 -1.466 11.525 5.032 1.00 64.23 H new ATOM 0 HB2 ARG A 7 1.347 12.262 5.824 1.00 52.22 H new ATOM 0 HB3 ARG A 7 0.290 13.510 5.194 1.00 52.22 H new ATOM 0 HG2 ARG A 7 -1.159 13.408 7.018 1.00 21.14 H new ATOM 0 HG3 ARG A 7 -0.746 11.748 7.398 1.00 21.14 H new ATOM 0 HD2 ARG A 7 0.523 12.665 9.044 1.00 3.42 H new ATOM 0 HD3 ARG A 7 1.688 12.943 7.765 1.00 3.42 H new ATOM 0 HE ARG A 7 1.324 15.226 7.955 1.00 53.34 H new ATOM 0 HH11 ARG A 7 -1.386 13.454 9.362 1.00 64.01 H new ATOM 0 HH12 ARG A 7 -2.163 14.911 9.991 1.00 64.01 H new ATOM 0 HH21 ARG A 7 0.319 17.094 8.766 1.00 44.42 H new ATOM 0 HH22 ARG A 7 -1.202 16.962 9.655 1.00 44.42 H new ATOM 128 N LYS A 8 0.980 12.404 3.037 1.00 64.12 N ATOM 129 CA LYS A 8 1.307 12.779 1.666 1.00 20.21 C ATOM 130 C LYS A 8 2.581 12.081 1.200 1.00 73.11 C ATOM 131 O LYS A 8 2.525 11.069 0.500 1.00 54.35 O ATOM 132 CB LYS A 8 1.475 14.296 1.557 1.00 71.02 C ATOM 133 CG LYS A 8 0.169 15.038 1.328 1.00 22.54 C ATOM 134 CD LYS A 8 0.083 16.291 2.183 1.00 31.11 C ATOM 135 CE LYS A 8 -1.327 16.861 2.196 1.00 33.53 C ATOM 136 NZ LYS A 8 -1.659 17.551 0.919 1.00 5.33 N ATOM 0 H LYS A 8 1.716 12.602 3.715 1.00 64.12 H new ATOM 0 HA LYS A 8 0.485 12.463 1.023 1.00 20.21 H new ATOM 0 HB2 LYS A 8 1.939 14.668 2.470 1.00 71.02 H new ATOM 0 HB3 LYS A 8 2.159 14.519 0.738 1.00 71.02 H new ATOM 0 HG2 LYS A 8 0.082 15.308 0.275 1.00 22.54 H new ATOM 0 HG3 LYS A 8 -0.669 14.381 1.559 1.00 22.54 H new ATOM 0 HD2 LYS A 8 0.392 16.059 3.202 1.00 31.11 H new ATOM 0 HD3 LYS A 8 0.776 17.041 1.802 1.00 31.11 H new ATOM 0 HE2 LYS A 8 -2.042 16.057 2.371 1.00 33.53 H new ATOM 0 HE3 LYS A 8 -1.427 17.562 3.024 1.00 33.53 H new ATOM 0 HZ1 LYS A 8 -2.628 17.925 0.968 1.00 5.33 H new ATOM 0 HZ2 LYS A 8 -0.993 18.334 0.764 1.00 5.33 H new ATOM 0 HZ3 LYS A 8 -1.588 16.876 0.131 1.00 5.33 H new ATOM 150 N CYS A 9 3.726 12.626 1.593 1.00 23.15 N ATOM 151 CA CYS A 9 5.014 12.055 1.216 1.00 23.42 C ATOM 152 C CYS A 9 5.823 11.673 2.452 1.00 51.31 C ATOM 153 O CYS A 9 6.864 12.260 2.748 1.00 20.11 O ATOM 154 CB CYS A 9 5.804 13.046 0.361 1.00 64.03 C ATOM 155 SG CYS A 9 5.186 13.219 -1.330 1.00 20.04 S ATOM 0 H CYS A 9 3.789 13.463 2.173 1.00 23.15 H new ATOM 0 HA CYS A 9 4.827 11.153 0.634 1.00 23.42 H new ATOM 0 HB2 CYS A 9 5.785 14.022 0.845 1.00 64.03 H new ATOM 0 HB3 CYS A 9 6.846 12.728 0.325 1.00 64.03 H new ATOM 0 HG CYS A 9 5.917 14.080 -1.973 1.00 20.04 H new ATOM 161 N PRO A 10 5.333 10.668 3.193 1.00 64.25 N ATOM 162 CA PRO A 10 5.994 10.186 4.409 1.00 3.32 C ATOM 163 C PRO A 10 7.301 9.460 4.110 1.00 4.02 C ATOM 164 O PRO A 10 7.800 9.495 2.984 1.00 14.12 O ATOM 165 CB PRO A 10 4.971 9.220 5.010 1.00 73.41 C ATOM 166 CG PRO A 10 4.158 8.760 3.850 1.00 75.34 C ATOM 167 CD PRO A 10 4.097 9.923 2.899 1.00 44.21 C ATOM 0 HA PRO A 10 6.270 11.004 5.074 1.00 3.32 H new ATOM 0 HB2 PRO A 10 5.461 8.383 5.507 1.00 73.41 H new ATOM 0 HB3 PRO A 10 4.350 9.715 5.757 1.00 73.41 H new ATOM 0 HG2 PRO A 10 4.613 7.891 3.375 1.00 75.34 H new ATOM 0 HG3 PRO A 10 3.159 8.463 4.167 1.00 75.34 H new ATOM 0 HD2 PRO A 10 4.064 9.592 1.861 1.00 44.21 H new ATOM 0 HD3 PRO A 10 3.210 10.534 3.067 1.00 44.21 H new ATOM 175 N LEU A 11 7.852 8.802 5.124 1.00 23.01 N ATOM 176 CA LEU A 11 9.102 8.066 4.970 1.00 44.04 C ATOM 177 C LEU A 11 8.851 6.684 4.374 1.00 12.43 C ATOM 178 O LEU A 11 9.227 5.668 4.958 1.00 65.45 O ATOM 179 CB LEU A 11 9.808 7.931 6.320 1.00 0.21 C ATOM 180 CG LEU A 11 11.332 7.819 6.273 1.00 43.52 C ATOM 181 CD1 LEU A 11 11.940 9.067 5.650 1.00 31.21 C ATOM 182 CD2 LEU A 11 11.894 7.590 7.668 1.00 12.24 C ATOM 0 H LEU A 11 7.453 8.763 6.062 1.00 23.01 H new ATOM 0 HA LEU A 11 9.742 8.625 4.287 1.00 44.04 H new ATOM 0 HB2 LEU A 11 9.546 8.794 6.932 1.00 0.21 H new ATOM 0 HB3 LEU A 11 9.415 7.050 6.826 1.00 0.21 H new ATOM 0 HG LEU A 11 11.595 6.962 5.652 1.00 43.52 H new ATOM 0 HD11 LEU A 11 13.025 8.969 5.625 1.00 31.21 H new ATOM 0 HD12 LEU A 11 11.563 9.187 4.634 1.00 31.21 H new ATOM 0 HD13 LEU A 11 11.668 9.940 6.244 1.00 31.21 H new ATOM 0 HD21 LEU A 11 12.980 7.513 7.615 1.00 12.24 H new ATOM 0 HD22 LEU A 11 11.621 8.426 8.312 1.00 12.24 H new ATOM 0 HD23 LEU A 11 11.484 6.667 8.078 1.00 12.24 H new ATOM 194 N PHE A 12 8.214 6.655 3.209 1.00 54.25 N ATOM 195 CA PHE A 12 7.913 5.398 2.533 1.00 51.31 C ATOM 196 C PHE A 12 9.166 4.537 2.404 1.00 34.21 C ATOM 197 O PHE A 12 9.092 3.309 2.423 1.00 65.24 O ATOM 198 CB PHE A 12 7.321 5.668 1.148 1.00 41.20 C ATOM 199 CG PHE A 12 8.309 6.248 0.176 1.00 21.44 C ATOM 200 CD1 PHE A 12 8.581 7.606 0.172 1.00 42.21 C ATOM 201 CD2 PHE A 12 8.966 5.434 -0.733 1.00 35.32 C ATOM 202 CE1 PHE A 12 9.490 8.143 -0.721 1.00 21.34 C ATOM 203 CE2 PHE A 12 9.876 5.964 -1.627 1.00 53.42 C ATOM 204 CZ PHE A 12 10.137 7.321 -1.622 1.00 64.40 C ATOM 0 H PHE A 12 7.896 7.487 2.713 1.00 54.25 H new ATOM 0 HA PHE A 12 7.182 4.857 3.134 1.00 51.31 H new ATOM 0 HB2 PHE A 12 6.928 4.736 0.742 1.00 41.20 H new ATOM 0 HB3 PHE A 12 6.478 6.352 1.249 1.00 41.20 H new ATOM 0 HD1 PHE A 12 8.077 8.253 0.875 1.00 42.21 H new ATOM 0 HD2 PHE A 12 8.764 4.373 -0.743 1.00 35.32 H new ATOM 0 HE1 PHE A 12 9.693 9.204 -0.714 1.00 21.34 H new ATOM 0 HE2 PHE A 12 10.383 5.319 -2.329 1.00 53.42 H new ATOM 0 HZ PHE A 12 10.846 7.738 -2.322 1.00 64.40 H new ATOM 214 N GLY A 13 10.316 5.191 2.273 1.00 72.13 N ATOM 215 CA GLY A 13 11.568 4.470 2.142 1.00 45.03 C ATOM 216 C GLY A 13 11.818 3.525 3.301 1.00 54.43 C ATOM 217 O GLY A 13 12.493 2.507 3.148 1.00 10.30 O ATOM 0 H GLY A 13 10.403 6.207 2.255 1.00 72.13 H new ATOM 0 HA2 GLY A 13 11.562 3.904 1.211 1.00 45.03 H new ATOM 0 HA3 GLY A 13 12.389 5.184 2.076 1.00 45.03 H new ATOM 221 N LYS A 14 11.273 3.863 4.465 1.00 73.14 N ATOM 222 CA LYS A 14 11.439 3.038 5.656 1.00 40.34 C ATOM 223 C LYS A 14 10.661 1.733 5.527 1.00 75.14 C ATOM 224 O LYS A 14 11.068 0.701 6.058 1.00 71.10 O ATOM 225 CB LYS A 14 10.974 3.801 6.898 1.00 0.11 C ATOM 226 CG LYS A 14 11.969 3.761 8.045 1.00 65.44 C ATOM 227 CD LYS A 14 13.286 4.416 7.663 1.00 24.41 C ATOM 228 CE LYS A 14 13.944 5.084 8.861 1.00 52.34 C ATOM 229 NZ LYS A 14 14.327 4.096 9.907 1.00 55.02 N ATOM 0 H LYS A 14 10.712 4.703 4.609 1.00 73.14 H new ATOM 0 HA LYS A 14 12.498 2.800 5.758 1.00 40.34 H new ATOM 0 HB2 LYS A 14 10.787 4.840 6.627 1.00 0.11 H new ATOM 0 HB3 LYS A 14 10.025 3.384 7.236 1.00 0.11 H new ATOM 0 HG2 LYS A 14 11.547 4.269 8.912 1.00 65.44 H new ATOM 0 HG3 LYS A 14 12.147 2.726 8.337 1.00 65.44 H new ATOM 0 HD2 LYS A 14 13.959 3.666 7.248 1.00 24.41 H new ATOM 0 HD3 LYS A 14 13.112 5.156 6.882 1.00 24.41 H new ATOM 0 HE2 LYS A 14 14.830 5.627 8.532 1.00 52.34 H new ATOM 0 HE3 LYS A 14 13.261 5.818 9.288 1.00 52.34 H new ATOM 0 HZ1 LYS A 14 14.772 4.591 10.706 1.00 55.02 H new ATOM 0 HZ2 LYS A 14 13.478 3.595 10.239 1.00 55.02 H new ATOM 0 HZ3 LYS A 14 14.999 3.410 9.507 1.00 55.02 H new ATOM 243 N GLY A 15 9.538 1.786 4.815 1.00 2.05 N ATOM 244 CA GLY A 15 8.722 0.601 4.629 1.00 73.14 C ATOM 245 C GLY A 15 8.909 -0.022 3.259 1.00 31.14 C ATOM 246 O GLY A 15 7.956 -0.150 2.492 1.00 14.03 O ATOM 0 H GLY A 15 9.180 2.628 4.364 1.00 2.05 H new ATOM 0 HA2 GLY A 15 8.972 -0.133 5.396 1.00 73.14 H new ATOM 0 HA3 GLY A 15 7.672 0.861 4.766 1.00 73.14 H new ATOM 250 N GLY A 16 10.143 -0.410 2.951 1.00 52.22 N ATOM 251 CA GLY A 16 10.430 -1.016 1.664 1.00 73.20 C ATOM 252 C GLY A 16 11.901 -1.334 1.488 1.00 4.10 C ATOM 253 O GLY A 16 12.711 -0.440 1.244 1.00 4.20 O ATOM 0 H GLY A 16 10.949 -0.315 3.570 1.00 52.22 H new ATOM 0 HA2 GLY A 16 9.848 -1.932 1.559 1.00 73.20 H new ATOM 0 HA3 GLY A 16 10.109 -0.342 0.869 1.00 73.20 H new TER 257 GLY A 16