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+ -165:sc= -0.106 (180deg=-0.693) 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 4.972 1.049 -1.752 1.00 5.42 N ATOM 2 CA VAL A 1 5.048 2.293 -2.510 1.00 33.51 C ATOM 3 C VAL A 1 3.786 3.128 -2.323 1.00 22.35 C ATOM 4 O VAL A 1 3.825 4.355 -2.401 1.00 53.25 O ATOM 5 CB VAL A 1 5.253 2.022 -4.012 1.00 53.23 C ATOM 6 CG1 VAL A 1 5.308 3.330 -4.788 1.00 21.43 C ATOM 7 CG2 VAL A 1 6.516 1.205 -4.239 1.00 35.33 C ATOM 0 H1 VAL A 1 5.919 0.624 -1.686 1.00 5.42 H new ATOM 0 H2 VAL A 1 4.614 1.246 -0.796 1.00 5.42 H new ATOM 0 H3 VAL A 1 4.329 0.388 -2.233 1.00 5.42 H new ATOM 0 HA VAL A 1 5.906 2.846 -2.127 1.00 33.51 H new ATOM 0 HB VAL A 1 4.404 1.445 -4.378 1.00 53.23 H new ATOM 0 HG11 VAL A 1 5.453 3.119 -5.847 1.00 21.43 H new ATOM 0 HG12 VAL A 1 4.373 3.874 -4.651 1.00 21.43 H new ATOM 0 HG13 VAL A 1 6.137 3.936 -4.422 1.00 21.43 H new ATOM 0 HG21 VAL A 1 6.645 1.023 -5.306 1.00 35.33 H new ATOM 0 HG22 VAL A 1 7.377 1.753 -3.858 1.00 35.33 H new ATOM 0 HG23 VAL A 1 6.432 0.252 -3.716 1.00 35.33 H new ATOM 17 N ALA A 2 2.668 2.453 -2.073 1.00 44.44 N ATOM 18 CA ALA A 2 1.395 3.133 -1.872 1.00 11.31 C ATOM 19 C ALA A 2 1.006 3.144 -0.398 1.00 15.24 C ATOM 20 O ALA A 2 -0.175 3.226 -0.058 1.00 71.43 O ATOM 21 CB ALA A 2 0.306 2.471 -2.703 1.00 32.14 C ATOM 0 H ALA A 2 2.619 1.436 -2.005 1.00 44.44 H new ATOM 0 HA ALA A 2 1.507 4.167 -2.199 1.00 11.31 H new ATOM 0 HB1 ALA A 2 -0.639 2.989 -2.543 1.00 32.14 H new ATOM 0 HB2 ALA A 2 0.573 2.521 -3.759 1.00 32.14 H new ATOM 0 HB3 ALA A 2 0.203 1.428 -2.404 1.00 32.14 H new ATOM 27 N ARG A 3 2.005 3.061 0.474 1.00 21.12 N ATOM 28 CA ARG A 3 1.766 3.059 1.912 1.00 4.25 C ATOM 29 C ARG A 3 1.445 4.465 2.412 1.00 64.20 C ATOM 30 O ARG A 3 0.293 4.783 2.704 1.00 25.11 O ATOM 31 CB ARG A 3 2.987 2.510 2.653 1.00 70.40 C ATOM 32 CG ARG A 3 2.880 1.032 2.991 1.00 35.34 C ATOM 33 CD ARG A 3 4.250 0.376 3.066 1.00 54.24 C ATOM 34 NE ARG A 3 4.347 -0.789 2.191 1.00 70.14 N ATOM 35 CZ ARG A 3 5.495 -1.380 1.878 1.00 1.41 C ATOM 36 NH1 ARG A 3 6.637 -0.917 2.367 1.00 2.51 N ATOM 37 NH2 ARG A 3 5.502 -2.436 1.075 1.00 2.02 N ATOM 0 H ARG A 3 2.988 2.994 0.210 1.00 21.12 H new ATOM 0 HA ARG A 3 0.909 2.416 2.111 1.00 4.25 H new ATOM 0 HB2 ARG A 3 3.875 2.671 2.042 1.00 70.40 H new ATOM 0 HB3 ARG A 3 3.127 3.076 3.574 1.00 70.40 H new ATOM 0 HG2 ARG A 3 2.366 0.912 3.944 1.00 35.34 H new ATOM 0 HG3 ARG A 3 2.275 0.528 2.237 1.00 35.34 H new ATOM 0 HD2 ARG A 3 5.015 1.102 2.790 1.00 54.24 H new ATOM 0 HD3 ARG A 3 4.452 0.075 4.094 1.00 54.24 H new ATOM 0 HE ARG A 3 3.486 -1.170 1.799 1.00 70.14 H new ATOM 0 HH11 ARG A 3 6.635 -0.105 2.985 1.00 2.51 H new ATOM 0 HH12 ARG A 3 7.517 -1.372 2.125 1.00 2.51 H new ATOM 0 HH21 ARG A 3 4.625 -2.795 0.697 1.00 2.02 H new ATOM 0 HH22 ARG A 3 6.384 -2.889 0.836 1.00 2.02 H new ATOM 51 N GLY A 4 2.474 5.303 2.508 1.00 75.41 N ATOM 52 CA GLY A 4 2.280 6.664 2.973 1.00 65.31 C ATOM 53 C GLY A 4 1.809 7.591 1.871 1.00 41.53 C ATOM 54 O GLY A 4 2.430 8.622 1.610 1.00 30.02 O ATOM 0 H GLY A 4 3.437 5.063 2.272 1.00 75.41 H new ATOM 0 HA2 GLY A 4 1.551 6.667 3.783 1.00 65.31 H new ATOM 0 HA3 GLY A 4 3.216 7.041 3.385 1.00 65.31 H new ATOM 58 N TRP A 5 0.710 7.225 1.221 1.00 2.23 N ATOM 59 CA TRP A 5 0.157 8.032 0.139 1.00 2.14 C ATOM 60 C TRP A 5 -0.231 9.419 0.639 1.00 40.44 C ATOM 61 O TRP A 5 -0.377 10.355 -0.148 1.00 43.30 O ATOM 62 CB TRP A 5 -1.061 7.337 -0.472 1.00 4.14 C ATOM 63 CG TRP A 5 -1.117 7.442 -1.966 1.00 22.23 C ATOM 64 CD1 TRP A 5 -0.336 6.772 -2.864 1.00 42.41 C ATOM 65 CD2 TRP A 5 -2.000 8.266 -2.734 1.00 63.04 C ATOM 66 NE1 TRP A 5 -0.680 7.131 -4.145 1.00 71.11 N ATOM 67 CE2 TRP A 5 -1.699 8.045 -4.093 1.00 2.13 C ATOM 68 CE3 TRP A 5 -3.016 9.167 -2.408 1.00 14.31 C ATOM 69 CZ2 TRP A 5 -2.378 8.694 -5.120 1.00 42.24 C ATOM 70 CZ3 TRP A 5 -3.689 9.811 -3.429 1.00 33.10 C ATOM 71 CH2 TRP A 5 -3.369 9.571 -4.772 1.00 5.51 C ATOM 0 H TRP A 5 0.184 6.375 1.424 1.00 2.23 H new ATOM 0 HA TRP A 5 0.924 8.144 -0.627 1.00 2.14 H new ATOM 0 HB2 TRP A 5 -1.050 6.284 -0.189 1.00 4.14 H new ATOM 0 HB3 TRP A 5 -1.968 7.771 -0.050 1.00 4.14 H new ATOM 0 HD1 TRP A 5 0.438 6.064 -2.605 1.00 42.41 H new ATOM 0 HE1 TRP A 5 -0.247 6.775 -4.997 1.00 71.11 H new ATOM 0 HE3 TRP A 5 -3.271 9.357 -1.376 1.00 14.31 H new ATOM 0 HZ2 TRP A 5 -2.131 8.512 -6.156 1.00 42.24 H new ATOM 0 HZ3 TRP A 5 -4.475 10.511 -3.188 1.00 33.10 H new ATOM 0 HH2 TRP A 5 -3.915 10.088 -5.547 1.00 5.51 H new ATOM 82 N LYS A 6 -0.397 9.546 1.951 1.00 52.32 N ATOM 83 CA LYS A 6 -0.767 10.820 2.556 1.00 12.10 C ATOM 84 C LYS A 6 0.377 11.374 3.400 1.00 55.35 C ATOM 85 O LYS A 6 0.469 12.582 3.620 1.00 42.04 O ATOM 86 CB LYS A 6 -2.018 10.653 3.421 1.00 35.11 C ATOM 87 CG LYS A 6 -2.025 9.374 4.241 1.00 43.21 C ATOM 88 CD LYS A 6 -2.552 9.615 5.646 1.00 61.15 C ATOM 89 CE LYS A 6 -4.072 9.572 5.685 1.00 2.03 C ATOM 90 NZ LYS A 6 -4.579 8.218 6.041 1.00 73.24 N ATOM 0 H LYS A 6 -0.281 8.782 2.616 1.00 52.32 H new ATOM 0 HA LYS A 6 -0.979 11.527 1.754 1.00 12.10 H new ATOM 0 HB2 LYS A 6 -2.101 11.506 4.094 1.00 35.11 H new ATOM 0 HB3 LYS A 6 -2.898 10.667 2.778 1.00 35.11 H new ATOM 0 HG2 LYS A 6 -2.642 8.625 3.744 1.00 43.21 H new ATOM 0 HG3 LYS A 6 -1.014 8.970 4.295 1.00 43.21 H new ATOM 0 HD2 LYS A 6 -2.148 8.861 6.322 1.00 61.15 H new ATOM 0 HD3 LYS A 6 -2.205 10.584 6.005 1.00 61.15 H new ATOM 0 HE2 LYS A 6 -4.437 10.299 6.410 1.00 2.03 H new ATOM 0 HE3 LYS A 6 -4.469 9.864 4.713 1.00 2.03 H new ATOM 0 HZ1 LYS A 6 -5.619 8.230 6.057 1.00 73.24 H new ATOM 0 HZ2 LYS A 6 -4.251 7.528 5.335 1.00 73.24 H new ATOM 0 HZ3 LYS A 6 -4.221 7.949 6.980 1.00 73.24 H new ATOM 104 N ARG A 7 1.246 10.484 3.868 1.00 54.53 N ATOM 105 CA ARG A 7 2.383 10.885 4.687 1.00 42.34 C ATOM 106 C ARG A 7 3.699 10.502 4.015 1.00 74.31 C ATOM 107 O ARG A 7 4.378 9.569 4.443 1.00 5.04 O ATOM 108 CB ARG A 7 2.297 10.237 6.070 1.00 53.53 C ATOM 109 CG ARG A 7 1.657 11.130 7.121 1.00 25.32 C ATOM 110 CD ARG A 7 0.213 11.455 6.773 1.00 64.23 C ATOM 111 NE ARG A 7 -0.456 12.189 7.843 1.00 31.33 N ATOM 112 CZ ARG A 7 -1.543 12.930 7.658 1.00 4.11 C ATOM 113 NH1 ARG A 7 -2.080 13.035 6.450 1.00 4.14 N ATOM 114 NH2 ARG A 7 -2.094 13.568 8.682 1.00 15.04 N ATOM 0 H ARG A 7 1.184 9.481 3.694 1.00 54.53 H new ATOM 0 HA ARG A 7 2.354 11.969 4.799 1.00 42.34 H new ATOM 0 HB2 ARG A 7 1.725 9.312 5.994 1.00 53.53 H new ATOM 0 HB3 ARG A 7 3.300 9.965 6.398 1.00 53.53 H new ATOM 0 HG2 ARG A 7 1.696 10.636 8.092 1.00 25.32 H new ATOM 0 HG3 ARG A 7 2.228 12.054 7.211 1.00 25.32 H new ATOM 0 HD2 ARG A 7 0.185 12.044 5.857 1.00 64.23 H new ATOM 0 HD3 ARG A 7 -0.329 10.530 6.574 1.00 64.23 H new ATOM 0 HE ARG A 7 -0.068 12.130 8.784 1.00 31.33 H new ATOM 0 HH11 ARG A 7 -1.658 12.546 5.660 1.00 4.14 H new ATOM 0 HH12 ARG A 7 -2.915 13.605 6.311 1.00 4.14 H new ATOM 0 HH21 ARG A 7 -1.683 13.490 9.612 1.00 15.04 H new ATOM 0 HH22 ARG A 7 -2.929 14.137 8.539 1.00 15.04 H new ATOM 128 N LYS A 8 4.051 11.227 2.959 1.00 2.20 N ATOM 129 CA LYS A 8 5.285 10.965 2.227 1.00 31.24 C ATOM 130 C LYS A 8 6.485 11.568 2.950 1.00 51.50 C ATOM 131 O LYS A 8 7.633 11.254 2.635 1.00 44.41 O ATOM 132 CB LYS A 8 5.192 11.532 0.809 1.00 15.52 C ATOM 133 CG LYS A 8 5.063 13.045 0.767 1.00 52.31 C ATOM 134 CD LYS A 8 3.704 13.475 0.240 1.00 33.34 C ATOM 135 CE LYS A 8 3.707 14.935 -0.185 1.00 71.15 C ATOM 136 NZ LYS A 8 2.339 15.418 -0.521 1.00 72.34 N ATOM 0 H LYS A 8 3.499 12.001 2.590 1.00 2.20 H new ATOM 0 HA LYS A 8 5.422 9.885 2.171 1.00 31.24 H new ATOM 0 HB2 LYS A 8 6.079 11.236 0.249 1.00 15.52 H new ATOM 0 HB3 LYS A 8 4.334 11.088 0.305 1.00 15.52 H new ATOM 0 HG2 LYS A 8 5.211 13.452 1.767 1.00 52.31 H new ATOM 0 HG3 LYS A 8 5.847 13.460 0.134 1.00 52.31 H new ATOM 0 HD2 LYS A 8 3.427 12.849 -0.608 1.00 33.34 H new ATOM 0 HD3 LYS A 8 2.949 13.321 1.010 1.00 33.34 H new ATOM 0 HE2 LYS A 8 4.121 15.546 0.617 1.00 71.15 H new ATOM 0 HE3 LYS A 8 4.359 15.060 -1.050 1.00 71.15 H new ATOM 0 HZ1 LYS A 8 2.384 16.417 -0.806 1.00 72.34 H new ATOM 0 HZ2 LYS A 8 1.953 14.852 -1.304 1.00 72.34 H new ATOM 0 HZ3 LYS A 8 1.723 15.323 0.311 1.00 72.34 H new ATOM 150 N CYS A 9 6.212 12.434 3.920 1.00 54.13 N ATOM 151 CA CYS A 9 7.270 13.081 4.688 1.00 55.13 C ATOM 152 C CYS A 9 8.249 12.050 5.240 1.00 51.35 C ATOM 153 O CYS A 9 9.443 12.068 4.938 1.00 14.43 O ATOM 154 CB CYS A 9 6.670 13.897 5.834 1.00 41.44 C ATOM 155 SG CYS A 9 6.616 15.678 5.522 1.00 22.33 S ATOM 0 H CYS A 9 5.267 12.704 4.193 1.00 54.13 H new ATOM 0 HA CYS A 9 7.813 13.750 4.020 1.00 55.13 H new ATOM 0 HB2 CYS A 9 5.658 13.542 6.028 1.00 41.44 H new ATOM 0 HB3 CYS A 9 7.250 13.715 6.738 1.00 41.44 H new ATOM 0 HG CYS A 9 6.091 16.282 6.546 1.00 22.33 H new ATOM 161 N PRO A 10 7.735 11.130 6.069 1.00 71.23 N ATOM 162 CA PRO A 10 8.547 10.075 6.681 1.00 22.53 C ATOM 163 C PRO A 10 9.015 9.039 5.664 1.00 2.23 C ATOM 164 O PRO A 10 8.858 9.225 4.457 1.00 62.12 O ATOM 165 CB PRO A 10 7.594 9.436 7.694 1.00 32.04 C ATOM 166 CG PRO A 10 6.231 9.714 7.160 1.00 43.21 C ATOM 167 CD PRO A 10 6.321 11.048 6.472 1.00 51.23 C ATOM 0 HA PRO A 10 9.461 10.471 7.125 1.00 22.53 H new ATOM 0 HB2 PRO A 10 7.773 8.365 7.784 1.00 32.04 H new ATOM 0 HB3 PRO A 10 7.725 9.866 8.687 1.00 32.04 H new ATOM 0 HG2 PRO A 10 5.918 8.936 6.464 1.00 43.21 H new ATOM 0 HG3 PRO A 10 5.494 9.738 7.963 1.00 43.21 H new ATOM 0 HD2 PRO A 10 5.654 11.102 5.611 1.00 51.23 H new ATOM 0 HD3 PRO A 10 6.046 11.864 7.140 1.00 51.23 H new ATOM 175 N LEU A 11 9.590 7.949 6.159 1.00 31.52 N ATOM 176 CA LEU A 11 10.081 6.882 5.293 1.00 54.21 C ATOM 177 C LEU A 11 8.946 5.950 4.881 1.00 70.13 C ATOM 178 O LEU A 11 9.010 4.741 5.104 1.00 71.24 O ATOM 179 CB LEU A 11 11.178 6.086 6.002 1.00 13.42 C ATOM 180 CG LEU A 11 12.223 6.909 6.757 1.00 54.12 C ATOM 181 CD1 LEU A 11 12.202 6.568 8.239 1.00 61.13 C ATOM 182 CD2 LEU A 11 13.608 6.676 6.173 1.00 24.10 C ATOM 0 H LEU A 11 9.728 7.780 7.155 1.00 31.52 H new ATOM 0 HA LEU A 11 10.496 7.339 4.395 1.00 54.21 H new ATOM 0 HB2 LEU A 11 10.705 5.402 6.707 1.00 13.42 H new ATOM 0 HB3 LEU A 11 11.692 5.475 5.261 1.00 13.42 H new ATOM 0 HG LEU A 11 11.977 7.965 6.645 1.00 54.12 H new ATOM 0 HD11 LEU A 11 12.952 7.163 8.760 1.00 61.13 H new ATOM 0 HD12 LEU A 11 11.216 6.787 8.649 1.00 61.13 H new ATOM 0 HD13 LEU A 11 12.423 5.509 8.372 1.00 61.13 H new ATOM 0 HD21 LEU A 11 14.339 7.269 6.722 1.00 24.10 H new ATOM 0 HD22 LEU A 11 13.864 5.620 6.254 1.00 24.10 H new ATOM 0 HD23 LEU A 11 13.615 6.972 5.124 1.00 24.10 H new ATOM 194 N PHE A 12 7.909 6.520 4.276 1.00 33.04 N ATOM 195 CA PHE A 12 6.760 5.740 3.831 1.00 31.13 C ATOM 196 C PHE A 12 7.204 4.557 2.975 1.00 0.42 C ATOM 197 O PHE A 12 6.579 3.498 2.988 1.00 54.11 O ATOM 198 CB PHE A 12 5.793 6.623 3.039 1.00 20.34 C ATOM 199 CG PHE A 12 6.344 7.082 1.720 1.00 64.21 C ATOM 200 CD1 PHE A 12 7.252 8.127 1.659 1.00 13.11 C ATOM 201 CD2 PHE A 12 5.955 6.468 0.540 1.00 12.31 C ATOM 202 CE1 PHE A 12 7.761 8.552 0.446 1.00 23.15 C ATOM 203 CE2 PHE A 12 6.461 6.888 -0.675 1.00 42.42 C ATOM 204 CZ PHE A 12 7.365 7.932 -0.722 1.00 54.23 C ATOM 0 H PHE A 12 7.841 7.519 4.083 1.00 33.04 H new ATOM 0 HA PHE A 12 6.250 5.355 4.714 1.00 31.13 H new ATOM 0 HB2 PHE A 12 4.869 6.071 2.866 1.00 20.34 H new ATOM 0 HB3 PHE A 12 5.535 7.495 3.639 1.00 20.34 H new ATOM 0 HD1 PHE A 12 7.566 8.615 2.570 1.00 13.11 H new ATOM 0 HD2 PHE A 12 5.248 5.652 0.571 1.00 12.31 H new ATOM 0 HE1 PHE A 12 8.468 9.368 0.412 1.00 23.15 H new ATOM 0 HE2 PHE A 12 6.150 6.401 -1.587 1.00 42.42 H new ATOM 0 HZ PHE A 12 7.761 8.262 -1.671 1.00 54.23 H new ATOM 214 N GLY A 13 8.289 4.748 2.231 1.00 63.21 N ATOM 215 CA GLY A 13 8.799 3.690 1.378 1.00 30.22 C ATOM 216 C GLY A 13 10.169 3.207 1.810 1.00 22.52 C ATOM 217 O GLY A 13 10.508 2.036 1.633 1.00 51.23 O ATOM 0 H GLY A 13 8.824 5.616 2.204 1.00 63.21 H new ATOM 0 HA2 GLY A 13 8.102 2.852 1.388 1.00 30.22 H new ATOM 0 HA3 GLY A 13 8.851 4.049 0.350 1.00 30.22 H new ATOM 221 N LYS A 14 10.961 4.110 2.378 1.00 65.51 N ATOM 222 CA LYS A 14 12.303 3.770 2.837 1.00 43.44 C ATOM 223 C LYS A 14 12.247 2.903 4.090 1.00 71.53 C ATOM 224 O LYS A 14 13.117 2.062 4.314 1.00 0.44 O ATOM 225 CB LYS A 14 13.104 5.043 3.120 1.00 4.04 C ATOM 226 CG LYS A 14 13.902 5.539 1.926 1.00 31.35 C ATOM 227 CD LYS A 14 13.864 7.054 1.821 1.00 74.05 C ATOM 228 CE LYS A 14 15.037 7.693 2.546 1.00 5.34 C ATOM 229 NZ LYS A 14 14.749 9.102 2.934 1.00 22.10 N ATOM 0 H LYS A 14 10.697 5.083 2.532 1.00 65.51 H new ATOM 0 HA LYS A 14 12.797 3.204 2.048 1.00 43.44 H new ATOM 0 HB2 LYS A 14 12.420 5.829 3.441 1.00 4.04 H new ATOM 0 HB3 LYS A 14 13.786 4.856 3.950 1.00 4.04 H new ATOM 0 HG2 LYS A 14 14.936 5.205 2.014 1.00 31.35 H new ATOM 0 HG3 LYS A 14 13.502 5.100 1.012 1.00 31.35 H new ATOM 0 HD2 LYS A 14 13.880 7.347 0.771 1.00 74.05 H new ATOM 0 HD3 LYS A 14 12.929 7.425 2.241 1.00 74.05 H new ATOM 0 HE2 LYS A 14 15.273 7.112 3.437 1.00 5.34 H new ATOM 0 HE3 LYS A 14 15.918 7.666 1.905 1.00 5.34 H new ATOM 0 HZ1 LYS A 14 15.573 9.502 3.426 1.00 22.10 H new ATOM 0 HZ2 LYS A 14 14.549 9.663 2.081 1.00 22.10 H new ATOM 0 HZ3 LYS A 14 13.923 9.126 3.566 1.00 22.10 H new ATOM 243 N GLY A 15 11.216 3.111 4.903 1.00 74.13 N ATOM 244 CA GLY A 15 11.065 2.339 6.122 1.00 35.12 C ATOM 245 C GLY A 15 10.765 0.878 5.850 1.00 15.23 C ATOM 246 O GLY A 15 11.475 -0.007 6.324 1.00 61.40 O ATOM 0 H GLY A 15 10.483 3.801 4.739 1.00 74.13 H new ATOM 0 HA2 GLY A 15 11.978 2.415 6.712 1.00 35.12 H new ATOM 0 HA3 GLY A 15 10.261 2.766 6.722 1.00 35.12 H new ATOM 250 N GLY A 16 9.707 0.625 5.085 1.00 13.14 N ATOM 251 CA GLY A 16 9.332 -0.740 4.766 1.00 13.01 C ATOM 252 C GLY A 16 9.007 -1.556 6.001 1.00 33.14 C ATOM 253 O GLY A 16 9.065 -2.785 5.974 1.00 20.34 O ATOM 0 H GLY A 16 9.103 1.341 4.681 1.00 13.14 H new ATOM 0 HA2 GLY A 16 8.467 -0.730 4.103 1.00 13.01 H new ATOM 0 HA3 GLY A 16 10.146 -1.219 4.222 1.00 13.01 H new TER 257 GLY A 16