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+ -163:sc= -0.112 (180deg=-0.878) 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= -0.0735 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 1.329 0.000 0.000 1.00 3.00 N ATOM 2 CA VAL A 1 2.094 -0.002 -1.242 1.00 12.15 C ATOM 3 C VAL A 1 2.384 1.419 -1.711 1.00 14.44 C ATOM 4 O VAL A 1 3.407 1.679 -2.343 1.00 73.44 O ATOM 5 CB VAL A 1 1.349 -0.757 -2.358 1.00 60.51 C ATOM 6 CG1 VAL A 1 2.184 -0.791 -3.629 1.00 70.01 C ATOM 7 CG2 VAL A 1 0.997 -2.166 -1.904 1.00 72.14 C ATOM 0 H1 VAL A 1 1.390 -0.937 0.447 1.00 3.00 H new ATOM 0 H2 VAL A 1 1.717 0.717 0.646 1.00 3.00 H new ATOM 0 H3 VAL A 1 0.334 0.222 -0.206 1.00 3.00 H new ATOM 0 HA VAL A 1 3.035 -0.512 -1.034 1.00 12.15 H new ATOM 0 HB VAL A 1 0.422 -0.227 -2.575 1.00 60.51 H new ATOM 0 HG11 VAL A 1 1.641 -1.329 -4.407 1.00 70.01 H new ATOM 0 HG12 VAL A 1 2.381 0.228 -3.962 1.00 70.01 H new ATOM 0 HG13 VAL A 1 3.129 -1.297 -3.430 1.00 70.01 H new ATOM 0 HG21 VAL A 1 0.471 -2.686 -2.705 1.00 72.14 H new ATOM 0 HG22 VAL A 1 1.910 -2.708 -1.659 1.00 72.14 H new ATOM 0 HG23 VAL A 1 0.357 -2.115 -1.023 1.00 72.14 H new ATOM 17 N ALA A 2 1.476 2.337 -1.395 1.00 52.43 N ATOM 18 CA ALA A 2 1.635 3.734 -1.782 1.00 60.32 C ATOM 19 C ALA A 2 1.936 4.608 -0.570 1.00 5.31 C ATOM 20 O ALA A 2 1.494 5.755 -0.495 1.00 25.24 O ATOM 21 CB ALA A 2 0.386 4.229 -2.496 1.00 11.44 C ATOM 0 H ALA A 2 0.623 2.139 -0.872 1.00 52.43 H new ATOM 0 HA ALA A 2 2.482 3.802 -2.465 1.00 60.32 H new ATOM 0 HB1 ALA A 2 0.519 5.273 -2.779 1.00 11.44 H new ATOM 0 HB2 ALA A 2 0.216 3.629 -3.390 1.00 11.44 H new ATOM 0 HB3 ALA A 2 -0.473 4.140 -1.831 1.00 11.44 H new ATOM 27 N ARG A 3 2.691 4.060 0.377 1.00 74.41 N ATOM 28 CA ARG A 3 3.049 4.790 1.587 1.00 62.22 C ATOM 29 C ARG A 3 3.712 6.120 1.242 1.00 11.55 C ATOM 30 O ARG A 3 3.580 7.099 1.976 1.00 50.42 O ATOM 31 CB ARG A 3 3.988 3.950 2.455 1.00 14.25 C ATOM 32 CG ARG A 3 3.388 2.625 2.895 1.00 34.31 C ATOM 33 CD ARG A 3 4.425 1.513 2.885 1.00 2.05 C ATOM 34 NE ARG A 3 3.893 0.263 3.420 1.00 74.53 N ATOM 35 CZ ARG A 3 4.522 -0.904 3.327 1.00 40.42 C ATOM 36 NH1 ARG A 3 5.701 -0.978 2.724 1.00 75.31 N ATOM 37 NH2 ARG A 3 3.973 -1.998 3.838 1.00 52.10 N ATOM 0 H ARG A 3 3.066 3.113 0.329 1.00 74.41 H new ATOM 0 HA ARG A 3 2.134 4.993 2.144 1.00 62.22 H new ATOM 0 HB2 ARG A 3 4.906 3.757 1.900 1.00 14.25 H new ATOM 0 HB3 ARG A 3 4.264 4.525 3.339 1.00 14.25 H new ATOM 0 HG2 ARG A 3 2.973 2.728 3.898 1.00 34.31 H new ATOM 0 HG3 ARG A 3 2.563 2.360 2.234 1.00 34.31 H new ATOM 0 HD2 ARG A 3 4.773 1.351 1.865 1.00 2.05 H new ATOM 0 HD3 ARG A 3 5.291 1.819 3.472 1.00 2.05 H new ATOM 0 HE ARG A 3 2.989 0.287 3.891 1.00 74.53 H new ATOM 0 HH11 ARG A 3 6.126 -0.138 2.331 1.00 75.31 H new ATOM 0 HH12 ARG A 3 6.182 -1.874 2.654 1.00 75.31 H new ATOM 0 HH21 ARG A 3 3.067 -1.944 4.303 1.00 52.10 H new ATOM 0 HH22 ARG A 3 4.457 -2.893 3.766 1.00 52.10 H new ATOM 51 N GLY A 4 4.426 6.148 0.121 1.00 32.30 N ATOM 52 CA GLY A 4 5.099 7.362 -0.300 1.00 50.34 C ATOM 53 C GLY A 4 4.133 8.503 -0.553 1.00 31.21 C ATOM 54 O GLY A 4 4.537 9.664 -0.619 1.00 72.22 O ATOM 0 H GLY A 4 4.550 5.351 -0.503 1.00 32.30 H new ATOM 0 HA2 GLY A 4 5.816 7.660 0.465 1.00 50.34 H new ATOM 0 HA3 GLY A 4 5.667 7.162 -1.209 1.00 50.34 H new ATOM 58 N TRP A 5 2.855 8.172 -0.696 1.00 13.33 N ATOM 59 CA TRP A 5 1.828 9.178 -0.944 1.00 44.54 C ATOM 60 C TRP A 5 0.779 9.171 0.162 1.00 61.33 C ATOM 61 O TRP A 5 -0.380 9.518 -0.066 1.00 0.25 O ATOM 62 CB TRP A 5 1.162 8.933 -2.299 1.00 34.43 C ATOM 63 CG TRP A 5 0.405 10.120 -2.813 1.00 32.25 C ATOM 64 CD1 TRP A 5 -0.916 10.164 -3.155 1.00 74.15 C ATOM 65 CD2 TRP A 5 0.925 11.434 -3.043 1.00 62.40 C ATOM 66 NE1 TRP A 5 -1.249 11.426 -3.585 1.00 63.04 N ATOM 67 CE2 TRP A 5 -0.137 12.224 -3.525 1.00 62.30 C ATOM 68 CE3 TRP A 5 2.184 12.020 -2.887 1.00 70.02 C ATOM 69 CZ2 TRP A 5 0.025 13.567 -3.853 1.00 15.24 C ATOM 70 CZ3 TRP A 5 2.343 13.353 -3.213 1.00 55.51 C ATOM 71 CH2 TRP A 5 1.268 14.115 -3.690 1.00 52.45 C ATOM 0 H TRP A 5 2.505 7.215 -0.645 1.00 13.33 H new ATOM 0 HA TRP A 5 2.308 10.156 -0.955 1.00 44.54 H new ATOM 0 HB2 TRP A 5 1.925 8.656 -3.026 1.00 34.43 H new ATOM 0 HB3 TRP A 5 0.481 8.086 -2.213 1.00 34.43 H new ATOM 0 HD1 TRP A 5 -1.599 9.329 -3.096 1.00 74.15 H new ATOM 0 HE1 TRP A 5 -2.174 11.721 -3.898 1.00 63.04 H new ATOM 0 HE3 TRP A 5 3.018 11.441 -2.518 1.00 70.02 H new ATOM 0 HZ2 TRP A 5 -0.801 14.156 -4.223 1.00 15.24 H new ATOM 0 HZ3 TRP A 5 3.312 13.816 -3.098 1.00 55.51 H new ATOM 0 HH2 TRP A 5 1.424 15.156 -3.934 1.00 52.45 H new ATOM 82 N LYS A 6 1.192 8.772 1.360 1.00 10.53 N ATOM 83 CA LYS A 6 0.288 8.721 2.503 1.00 21.22 C ATOM 84 C LYS A 6 -0.443 10.048 2.679 1.00 21.13 C ATOM 85 O LYS A 6 -1.623 10.166 2.349 1.00 31.32 O ATOM 86 CB LYS A 6 1.064 8.381 3.778 1.00 74.51 C ATOM 87 CG LYS A 6 0.812 6.971 4.285 1.00 14.33 C ATOM 88 CD LYS A 6 2.040 6.397 4.970 1.00 3.25 C ATOM 89 CE LYS A 6 1.697 5.813 6.332 1.00 4.45 C ATOM 90 NZ LYS A 6 2.919 5.478 7.116 1.00 73.14 N ATOM 0 H LYS A 6 2.147 8.479 1.565 1.00 10.53 H new ATOM 0 HA LYS A 6 -0.451 7.942 2.315 1.00 21.22 H new ATOM 0 HB2 LYS A 6 2.130 8.505 3.588 1.00 74.51 H new ATOM 0 HB3 LYS A 6 0.794 9.093 4.558 1.00 74.51 H new ATOM 0 HG2 LYS A 6 -0.025 6.979 4.983 1.00 14.33 H new ATOM 0 HG3 LYS A 6 0.526 6.329 3.452 1.00 14.33 H new ATOM 0 HD2 LYS A 6 2.480 5.623 4.341 1.00 3.25 H new ATOM 0 HD3 LYS A 6 2.791 7.178 5.087 1.00 3.25 H new ATOM 0 HE2 LYS A 6 1.091 6.526 6.891 1.00 4.45 H new ATOM 0 HE3 LYS A 6 1.093 4.916 6.201 1.00 4.45 H new ATOM 0 HZ1 LYS A 6 2.643 5.083 8.037 1.00 73.14 H new ATOM 0 HZ2 LYS A 6 3.485 4.778 6.595 1.00 73.14 H new ATOM 0 HZ3 LYS A 6 3.484 6.339 7.264 1.00 73.14 H new ATOM 104 N ARG A 7 0.266 11.044 3.200 1.00 40.32 N ATOM 105 CA ARG A 7 -0.316 12.363 3.419 1.00 61.11 C ATOM 106 C ARG A 7 0.444 13.429 2.636 1.00 52.54 C ATOM 107 O ARG A 7 0.005 13.863 1.570 1.00 65.12 O ATOM 108 CB ARG A 7 -0.307 12.706 4.910 1.00 41.44 C ATOM 109 CG ARG A 7 -1.360 11.960 5.713 1.00 43.51 C ATOM 110 CD ARG A 7 -0.739 10.859 6.558 1.00 60.24 C ATOM 111 NE ARG A 7 -0.049 11.391 7.730 1.00 63.25 N ATOM 112 CZ ARG A 7 0.453 10.629 8.696 1.00 52.44 C ATOM 113 NH1 ARG A 7 0.342 9.310 8.629 1.00 32.23 N ATOM 114 NH2 ARG A 7 1.067 11.188 9.731 1.00 64.35 N ATOM 0 H ARG A 7 1.244 10.963 3.478 1.00 40.32 H new ATOM 0 HA ARG A 7 -1.346 12.342 3.064 1.00 61.11 H new ATOM 0 HB2 ARG A 7 0.677 12.481 5.320 1.00 41.44 H new ATOM 0 HB3 ARG A 7 -0.464 13.778 5.028 1.00 41.44 H new ATOM 0 HG2 ARG A 7 -1.891 12.660 6.358 1.00 43.51 H new ATOM 0 HG3 ARG A 7 -2.097 11.529 5.036 1.00 43.51 H new ATOM 0 HD2 ARG A 7 -1.517 10.166 6.879 1.00 60.24 H new ATOM 0 HD3 ARG A 7 -0.035 10.289 5.951 1.00 60.24 H new ATOM 0 HE ARG A 7 0.053 12.403 7.812 1.00 63.25 H new ATOM 0 HH11 ARG A 7 -0.130 8.878 7.835 1.00 32.23 H new ATOM 0 HH12 ARG A 7 0.728 8.727 9.372 1.00 32.23 H new ATOM 0 HH21 ARG A 7 1.154 12.203 9.785 1.00 64.35 H new ATOM 0 HH22 ARG A 7 1.452 10.603 10.472 1.00 64.35 H new ATOM 128 N LYS A 8 1.585 13.849 3.171 1.00 10.14 N ATOM 129 CA LYS A 8 2.407 14.864 2.524 1.00 42.23 C ATOM 130 C LYS A 8 3.805 14.328 2.233 1.00 23.03 C ATOM 131 O LYS A 8 4.123 13.981 1.095 1.00 21.52 O ATOM 132 CB LYS A 8 2.501 16.112 3.404 1.00 12.33 C ATOM 133 CG LYS A 8 1.169 16.813 3.610 1.00 71.11 C ATOM 134 CD LYS A 8 0.525 17.186 2.285 1.00 35.53 C ATOM 135 CE LYS A 8 -0.719 18.037 2.490 1.00 1.14 C ATOM 136 NZ LYS A 8 -1.963 17.293 2.150 1.00 51.11 N ATOM 0 H LYS A 8 1.962 13.501 4.053 1.00 10.14 H new ATOM 0 HA LYS A 8 1.934 15.129 1.578 1.00 42.23 H new ATOM 0 HB2 LYS A 8 2.908 15.832 4.375 1.00 12.33 H new ATOM 0 HB3 LYS A 8 3.205 16.812 2.953 1.00 12.33 H new ATOM 0 HG2 LYS A 8 0.498 16.163 4.172 1.00 71.11 H new ATOM 0 HG3 LYS A 8 1.318 17.711 4.209 1.00 71.11 H new ATOM 0 HD2 LYS A 8 1.242 17.730 1.671 1.00 35.53 H new ATOM 0 HD3 LYS A 8 0.261 16.280 1.739 1.00 35.53 H new ATOM 0 HE2 LYS A 8 -0.766 18.367 3.528 1.00 1.14 H new ATOM 0 HE3 LYS A 8 -0.652 18.933 1.873 1.00 1.14 H new ATOM 0 HZ1 LYS A 8 -2.788 17.908 2.303 1.00 51.11 H new ATOM 0 HZ2 LYS A 8 -1.930 16.999 1.153 1.00 51.11 H new ATOM 0 HZ3 LYS A 8 -2.041 16.452 2.756 1.00 51.11 H new ATOM 150 N CYS A 9 4.635 14.262 3.268 1.00 3.23 N ATOM 151 CA CYS A 9 6.000 13.767 3.124 1.00 52.21 C ATOM 152 C CYS A 9 6.235 12.553 4.017 1.00 41.22 C ATOM 153 O CYS A 9 6.902 12.631 5.048 1.00 24.35 O ATOM 154 CB CYS A 9 7.003 14.869 3.466 1.00 2.42 C ATOM 155 SG CYS A 9 6.660 15.722 5.023 1.00 2.41 S ATOM 0 H CYS A 9 4.387 14.545 4.216 1.00 3.23 H new ATOM 0 HA CYS A 9 6.143 13.465 2.086 1.00 52.21 H new ATOM 0 HB2 CYS A 9 8.001 14.434 3.514 1.00 2.42 H new ATOM 0 HB3 CYS A 9 7.013 15.600 2.658 1.00 2.42 H new ATOM 0 HG CYS A 9 7.564 16.634 5.226 1.00 2.41 H new ATOM 161 N PRO A 10 5.673 11.404 3.614 1.00 62.05 N ATOM 162 CA PRO A 10 5.807 10.152 4.363 1.00 31.45 C ATOM 163 C PRO A 10 7.224 9.592 4.309 1.00 63.31 C ATOM 164 O PRO A 10 8.147 10.254 3.832 1.00 13.42 O ATOM 165 CB PRO A 10 4.832 9.208 3.655 1.00 13.11 C ATOM 166 CG PRO A 10 4.722 9.747 2.271 1.00 74.25 C ATOM 167 CD PRO A 10 4.865 11.239 2.394 1.00 35.40 C ATOM 0 HA PRO A 10 5.596 10.288 5.424 1.00 31.45 H new ATOM 0 HB2 PRO A 10 5.204 8.183 3.653 1.00 13.11 H new ATOM 0 HB3 PRO A 10 3.862 9.194 4.153 1.00 13.11 H new ATOM 0 HG2 PRO A 10 5.498 9.332 1.628 1.00 74.25 H new ATOM 0 HG3 PRO A 10 3.764 9.482 1.824 1.00 74.25 H new ATOM 0 HD2 PRO A 10 5.360 11.669 1.523 1.00 35.40 H new ATOM 0 HD3 PRO A 10 3.896 11.730 2.484 1.00 35.40 H new ATOM 175 N LEU A 11 7.391 8.368 4.799 1.00 3.41 N ATOM 176 CA LEU A 11 8.697 7.719 4.806 1.00 64.55 C ATOM 177 C LEU A 11 8.765 6.622 3.748 1.00 61.24 C ATOM 178 O LEU A 11 8.952 5.447 4.067 1.00 54.42 O ATOM 179 CB LEU A 11 8.989 7.129 6.187 1.00 51.33 C ATOM 180 CG LEU A 11 9.449 8.121 7.256 1.00 64.21 C ATOM 181 CD1 LEU A 11 8.328 8.398 8.245 1.00 23.23 C ATOM 182 CD2 LEU A 11 10.681 7.594 7.977 1.00 64.51 C ATOM 0 H LEU A 11 6.638 7.806 5.196 1.00 3.41 H new ATOM 0 HA LEU A 11 9.450 8.472 4.573 1.00 64.55 H new ATOM 0 HB2 LEU A 11 8.088 6.631 6.545 1.00 51.33 H new ATOM 0 HB3 LEU A 11 9.755 6.362 6.078 1.00 51.33 H new ATOM 0 HG LEU A 11 9.712 9.058 6.766 1.00 64.21 H new ATOM 0 HD11 LEU A 11 8.674 9.106 8.998 1.00 23.23 H new ATOM 0 HD12 LEU A 11 7.473 8.819 7.717 1.00 23.23 H new ATOM 0 HD13 LEU A 11 8.033 7.468 8.730 1.00 23.23 H new ATOM 0 HD21 LEU A 11 10.995 8.313 8.734 1.00 64.51 H new ATOM 0 HD22 LEU A 11 10.444 6.643 8.455 1.00 64.51 H new ATOM 0 HD23 LEU A 11 11.488 7.448 7.259 1.00 64.51 H new ATOM 194 N PHE A 12 8.615 7.013 2.487 1.00 54.24 N ATOM 195 CA PHE A 12 8.660 6.064 1.381 1.00 71.42 C ATOM 196 C PHE A 12 9.919 5.205 1.452 1.00 4.14 C ATOM 197 O PHE A 12 9.918 4.046 1.041 1.00 32.32 O ATOM 198 CB PHE A 12 8.609 6.804 0.043 1.00 70.24 C ATOM 199 CG PHE A 12 8.544 5.889 -1.147 1.00 24.44 C ATOM 200 CD1 PHE A 12 9.621 5.777 -2.011 1.00 43.42 C ATOM 201 CD2 PHE A 12 7.406 5.140 -1.400 1.00 64.21 C ATOM 202 CE1 PHE A 12 9.565 4.936 -3.106 1.00 63.23 C ATOM 203 CE2 PHE A 12 7.345 4.296 -2.493 1.00 52.42 C ATOM 204 CZ PHE A 12 8.425 4.195 -3.348 1.00 50.20 C ATOM 0 H PHE A 12 8.461 7.981 2.205 1.00 54.24 H new ATOM 0 HA PHE A 12 7.791 5.411 1.460 1.00 71.42 H new ATOM 0 HB2 PHE A 12 7.740 7.461 0.034 1.00 70.24 H new ATOM 0 HB3 PHE A 12 9.490 7.440 -0.045 1.00 70.24 H new ATOM 0 HD1 PHE A 12 10.515 6.354 -1.827 1.00 43.42 H new ATOM 0 HD2 PHE A 12 6.558 5.216 -0.736 1.00 64.21 H new ATOM 0 HE1 PHE A 12 10.412 4.858 -3.772 1.00 63.23 H new ATOM 0 HE2 PHE A 12 6.453 3.716 -2.678 1.00 52.42 H new ATOM 0 HZ PHE A 12 8.378 3.538 -4.204 1.00 50.20 H new ATOM 214 N GLY A 13 10.995 5.785 1.978 1.00 74.23 N ATOM 215 CA GLY A 13 12.246 5.060 2.093 1.00 24.22 C ATOM 216 C GLY A 13 12.719 4.945 3.529 1.00 65.12 C ATOM 217 O GLY A 13 13.692 5.589 3.924 1.00 74.12 O ATOM 0 H GLY A 13 11.021 6.743 2.326 1.00 74.23 H new ATOM 0 HA2 GLY A 13 12.124 4.062 1.673 1.00 24.22 H new ATOM 0 HA3 GLY A 13 13.010 5.564 1.501 1.00 24.22 H new ATOM 221 N LYS A 14 12.030 4.124 4.313 1.00 31.43 N ATOM 222 CA LYS A 14 12.384 3.926 5.714 1.00 73.21 C ATOM 223 C LYS A 14 13.779 3.323 5.843 1.00 41.32 C ATOM 224 O LYS A 14 14.495 3.592 6.806 1.00 5.50 O ATOM 225 CB LYS A 14 11.359 3.017 6.397 1.00 62.14 C ATOM 226 CG LYS A 14 11.191 1.670 5.714 1.00 14.45 C ATOM 227 CD LYS A 14 9.737 1.227 5.707 1.00 43.10 C ATOM 228 CE LYS A 14 9.614 -0.276 5.507 1.00 51.41 C ATOM 229 NZ LYS A 14 8.376 -0.819 6.132 1.00 51.44 N ATOM 0 H LYS A 14 11.222 3.584 4.002 1.00 31.43 H new ATOM 0 HA LYS A 14 12.381 4.900 6.204 1.00 73.21 H new ATOM 0 HB2 LYS A 14 11.661 2.855 7.432 1.00 62.14 H new ATOM 0 HB3 LYS A 14 10.395 3.525 6.422 1.00 62.14 H new ATOM 0 HG2 LYS A 14 11.559 1.732 4.690 1.00 14.45 H new ATOM 0 HG3 LYS A 14 11.798 0.923 6.226 1.00 14.45 H new ATOM 0 HD2 LYS A 14 9.265 1.510 6.648 1.00 43.10 H new ATOM 0 HD3 LYS A 14 9.201 1.746 4.912 1.00 43.10 H new ATOM 0 HE2 LYS A 14 9.611 -0.501 4.441 1.00 51.41 H new ATOM 0 HE3 LYS A 14 10.485 -0.772 5.936 1.00 51.41 H new ATOM 0 HZ1 LYS A 14 8.329 -1.846 5.974 1.00 51.44 H new ATOM 0 HZ2 LYS A 14 8.390 -0.626 7.154 1.00 51.44 H new ATOM 0 HZ3 LYS A 14 7.544 -0.364 5.705 1.00 51.44 H new ATOM 243 N GLY A 15 14.159 2.507 4.864 1.00 4.32 N ATOM 244 CA GLY A 15 15.468 1.881 4.887 1.00 3.01 C ATOM 245 C GLY A 15 16.594 2.893 4.954 1.00 4.52 C ATOM 246 O GLY A 15 17.162 3.131 6.019 1.00 0.44 O ATOM 0 H GLY A 15 13.584 2.269 4.056 1.00 4.32 H new ATOM 0 HA2 GLY A 15 15.533 1.213 5.746 1.00 3.01 H new ATOM 0 HA3 GLY A 15 15.589 1.266 3.995 1.00 3.01 H new ATOM 250 N GLY A 16 16.920 3.491 3.812 1.00 62.12 N ATOM 251 CA GLY A 16 17.986 4.475 3.767 1.00 71.21 C ATOM 252 C GLY A 16 18.014 5.240 2.458 1.00 22.54 C ATOM 253 O GLY A 16 19.036 5.271 1.772 1.00 13.34 O ATOM 0 H GLY A 16 16.465 3.311 2.917 1.00 62.12 H new ATOM 0 HA2 GLY A 16 17.863 5.177 4.592 1.00 71.21 H new ATOM 0 HA3 GLY A 16 18.944 3.976 3.913 1.00 71.21 H new TER 257 GLY A 16