USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, 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 7 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.101) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 16 N VAL A 2 3.379 -1.982 -1.846 1.00 4.22 N ATOM 17 CA VAL A 2 4.084 -3.220 -2.155 1.00 61.53 C ATOM 18 C VAL A 2 5.534 -3.159 -1.687 1.00 74.22 C ATOM 19 O VAL A 2 6.240 -4.167 -1.688 1.00 53.13 O ATOM 20 CB VAL A 2 4.057 -3.518 -3.666 1.00 62.33 C ATOM 21 CG1 VAL A 2 5.416 -3.238 -4.292 1.00 13.24 C ATOM 22 CG2 VAL A 2 3.633 -4.958 -3.917 1.00 15.12 C ATOM 0 HA VAL A 2 3.567 -4.019 -1.624 1.00 61.53 H new ATOM 0 HB VAL A 2 3.326 -2.860 -4.135 1.00 62.33 H new ATOM 0 HG11 VAL A 2 5.376 -3.455 -5.360 1.00 13.24 H new ATOM 0 HG12 VAL A 2 5.676 -2.190 -4.144 1.00 13.24 H new ATOM 0 HG13 VAL A 2 6.170 -3.869 -3.822 1.00 13.24 H new ATOM 0 HG21 VAL A 2 3.619 -5.152 -4.990 1.00 15.12 H new ATOM 0 HG22 VAL A 2 4.339 -5.634 -3.435 1.00 15.12 H new ATOM 0 HG23 VAL A 2 2.637 -5.121 -3.506 1.00 15.12 H new ATOM 32 N ALA A 3 5.970 -1.970 -1.285 1.00 45.21 N ATOM 33 CA ALA A 3 7.336 -1.777 -0.811 1.00 74.31 C ATOM 34 C ALA A 3 7.697 -2.808 0.253 1.00 42.22 C ATOM 35 O ALA A 3 8.789 -3.377 0.233 1.00 35.14 O ATOM 36 CB ALA A 3 7.511 -0.368 -0.265 1.00 51.05 C ATOM 0 H ALA A 3 5.398 -1.126 -1.278 1.00 45.21 H new ATOM 0 HA ALA A 3 8.011 -1.913 -1.656 1.00 74.31 H new ATOM 0 HB1 ALA A 3 8.535 -0.238 0.085 1.00 51.05 H new ATOM 0 HB2 ALA A 3 7.302 0.356 -1.053 1.00 51.05 H new ATOM 0 HB3 ALA A 3 6.821 -0.211 0.564 1.00 51.05 H new ATOM 42 N ARG A 4 6.774 -3.044 1.180 1.00 3.11 N ATOM 43 CA ARG A 4 6.998 -4.004 2.253 1.00 31.30 C ATOM 44 C ARG A 4 7.424 -5.357 1.691 1.00 21.33 C ATOM 45 O ARG A 4 8.094 -6.139 2.366 1.00 50.55 O ATOM 46 CB ARG A 4 5.730 -4.167 3.094 1.00 14.32 C ATOM 47 CG ARG A 4 5.781 -5.344 4.053 1.00 14.31 C ATOM 48 CD ARG A 4 5.178 -6.595 3.433 1.00 63.24 C ATOM 49 NE ARG A 4 4.059 -7.110 4.217 1.00 63.33 N ATOM 50 CZ ARG A 4 4.200 -7.701 5.397 1.00 21.35 C ATOM 51 NH1 ARG A 4 5.406 -7.850 5.929 1.00 50.33 N1+ ATOM 52 NH2 ARG A 4 3.133 -8.144 6.051 1.00 44.23 N1+ ATOM 0 H ARG A 4 5.864 -2.583 1.209 1.00 3.11 H new ATOM 0 HA ARG A 4 7.799 -3.623 2.886 1.00 31.30 H new ATOM 0 HB2 ARG A 4 5.562 -3.253 3.663 1.00 14.32 H new ATOM 0 HB3 ARG A 4 4.876 -4.289 2.428 1.00 14.32 H new ATOM 0 HG2 ARG A 4 6.815 -5.539 4.336 1.00 14.31 H new ATOM 0 HG3 ARG A 4 5.242 -5.094 4.967 1.00 14.31 H new ATOM 0 HD2 ARG A 4 4.839 -6.371 2.422 1.00 63.24 H new ATOM 0 HD3 ARG A 4 5.946 -7.364 3.349 1.00 63.24 H new ATOM 0 HE ARG A 4 3.118 -7.010 3.837 1.00 63.33 H new ATOM 0 HH11 ARG A 4 6.229 -7.510 5.431 1.00 50.33 H new ATOM 0 HH12 ARG A 4 5.511 -8.305 6.836 1.00 50.33 H new ATOM 0 HH21 ARG A 4 2.203 -8.030 5.647 1.00 44.23 H new ATOM 0 HH22 ARG A 4 3.243 -8.598 6.958 1.00 44.23 H new ATOM 66 N GLY A 5 7.030 -5.629 0.451 1.00 11.22 N ATOM 67 CA GLY A 5 7.379 -6.888 -0.180 1.00 42.12 C ATOM 68 C GLY A 5 8.324 -6.706 -1.352 1.00 22.44 C ATOM 69 O GLY A 5 8.754 -7.681 -1.968 1.00 21.32 O ATOM 0 H GLY A 5 6.475 -4.999 -0.128 1.00 11.22 H new ATOM 0 HA2 GLY A 5 7.841 -7.545 0.557 1.00 42.12 H new ATOM 0 HA3 GLY A 5 6.471 -7.383 -0.523 1.00 42.12 H new ATOM 73 N TRP A 6 8.646 -5.455 -1.661 1.00 64.33 N ATOM 74 CA TRP A 6 9.545 -5.150 -2.769 1.00 52.23 C ATOM 75 C TRP A 6 10.931 -4.774 -2.258 1.00 20.24 C ATOM 76 O TRP A 6 11.859 -5.583 -2.296 1.00 13.34 O ATOM 77 CB TRP A 6 8.975 -4.012 -3.616 1.00 53.32 C ATOM 78 CG TRP A 6 9.932 -3.504 -4.651 1.00 54.11 C ATOM 79 CD1 TRP A 6 10.159 -2.200 -4.990 1.00 35.22 C ATOM 80 CD2 TRP A 6 10.790 -4.291 -5.485 1.00 34.44 C ATOM 81 NE1 TRP A 6 11.105 -2.130 -5.982 1.00 44.32 N ATOM 82 CE2 TRP A 6 11.509 -3.399 -6.303 1.00 41.23 C ATOM 83 CE3 TRP A 6 11.022 -5.663 -5.617 1.00 65.21 C ATOM 84 CZ2 TRP A 6 12.442 -3.836 -7.240 1.00 11.51 C ATOM 85 CZ3 TRP A 6 11.948 -6.095 -6.547 1.00 5.32 C ATOM 86 CH2 TRP A 6 12.649 -5.184 -7.349 1.00 12.43 C ATOM 0 H TRP A 6 8.299 -4.636 -1.161 1.00 64.33 H new ATOM 0 HA TRP A 6 9.636 -6.043 -3.387 1.00 52.23 H new ATOM 0 HB2 TRP A 6 8.066 -4.356 -4.110 1.00 53.32 H new ATOM 0 HB3 TRP A 6 8.689 -3.189 -2.961 1.00 53.32 H new ATOM 0 HD1 TRP A 6 9.666 -1.349 -4.543 1.00 35.22 H new ATOM 0 HE1 TRP A 6 11.451 -1.272 -6.411 1.00 44.32 H new ATOM 0 HE3 TRP A 6 10.487 -6.373 -5.003 1.00 65.21 H new ATOM 0 HZ2 TRP A 6 12.983 -3.135 -7.859 1.00 11.51 H new ATOM 0 HZ3 TRP A 6 12.135 -7.153 -6.658 1.00 5.32 H new ATOM 0 HH2 TRP A 6 13.366 -5.553 -8.067 1.00 12.43 H new ATOM 97 N LYS A 7 11.066 -3.542 -1.778 1.00 64.01 N ATOM 98 CA LYS A 7 12.340 -3.058 -1.257 1.00 34.11 C ATOM 99 C LYS A 7 12.264 -2.846 0.252 1.00 41.33 C ATOM 100 O LYS A 7 12.674 -3.707 1.030 1.00 45.20 O ATOM 101 CB LYS A 7 12.733 -1.751 -1.947 1.00 71.13 C ATOM 102 CG LYS A 7 13.890 -1.901 -2.921 1.00 75.20 C ATOM 103 CD LYS A 7 13.735 -3.144 -3.783 1.00 2.44 C ATOM 104 CE LYS A 7 14.575 -3.054 -5.046 1.00 40.25 C ATOM 105 NZ LYS A 7 15.999 -2.741 -4.745 1.00 1.14 N1+ ATOM 0 H LYS A 7 10.309 -2.860 -1.739 1.00 64.01 H new ATOM 0 HA LYS A 7 13.099 -3.812 -1.463 1.00 34.11 H new ATOM 0 HB2 LYS A 7 11.868 -1.358 -2.481 1.00 71.13 H new ATOM 0 HB3 LYS A 7 13.001 -1.016 -1.188 1.00 71.13 H new ATOM 0 HG2 LYS A 7 13.946 -1.019 -3.559 1.00 75.20 H new ATOM 0 HG3 LYS A 7 14.828 -1.955 -2.368 1.00 75.20 H new ATOM 0 HD2 LYS A 7 14.029 -4.024 -3.211 1.00 2.44 H new ATOM 0 HD3 LYS A 7 12.686 -3.274 -4.051 1.00 2.44 H new ATOM 0 HE2 LYS A 7 14.518 -3.998 -5.588 1.00 40.25 H new ATOM 0 HE3 LYS A 7 14.165 -2.285 -5.701 1.00 40.25 H new ATOM 0 HZ1 LYS A 7 16.577 -2.903 -5.594 1.00 1.14 H new ATOM 0 HZ2 LYS A 7 16.082 -1.746 -4.455 1.00 1.14 H new ATOM 0 HZ3 LYS A 7 16.334 -3.355 -3.975 1.00 1.14 H new ATOM 119 N ARG A 8 11.736 -1.695 0.657 1.00 62.50 N ATOM 120 CA ARG A 8 11.607 -1.372 2.073 1.00 0.40 C ATOM 121 C ARG A 8 10.151 -1.100 2.438 1.00 25.11 C ATOM 122 O ARG A 8 9.300 -1.984 2.339 1.00 14.33 O ATOM 123 CB ARG A 8 12.467 -0.154 2.419 1.00 74.21 C ATOM 124 CG ARG A 8 13.955 -0.378 2.206 1.00 62.34 C ATOM 125 CD ARG A 8 14.466 -1.548 3.032 1.00 60.12 C ATOM 126 NE ARG A 8 15.795 -1.293 3.580 1.00 63.13 N ATOM 127 CZ ARG A 8 16.504 -2.200 4.241 1.00 61.33 C ATOM 128 NH1 ARG A 8 16.014 -3.417 4.435 1.00 44.42 N1+ ATOM 129 NH2 ARG A 8 17.707 -1.892 4.710 1.00 51.04 N1+ ATOM 0 H ARG A 8 11.391 -0.972 0.026 1.00 62.50 H new ATOM 0 HA ARG A 8 11.954 -2.230 2.649 1.00 0.40 H new ATOM 0 HB2 ARG A 8 12.145 0.692 1.811 1.00 74.21 H new ATOM 0 HB3 ARG A 8 12.295 0.118 3.460 1.00 74.21 H new ATOM 0 HG2 ARG A 8 14.148 -0.565 1.150 1.00 62.34 H new ATOM 0 HG3 ARG A 8 14.502 0.525 2.475 1.00 62.34 H new ATOM 0 HD2 ARG A 8 13.770 -1.747 3.847 1.00 60.12 H new ATOM 0 HD3 ARG A 8 14.496 -2.444 2.412 1.00 60.12 H new ATOM 0 HE ARG A 8 16.201 -0.367 3.448 1.00 63.13 H new ATOM 0 HH11 ARG A 8 15.090 -3.658 4.076 1.00 44.42 H new ATOM 0 HH12 ARG A 8 16.561 -4.112 4.943 1.00 44.42 H new ATOM 0 HH21 ARG A 8 18.088 -0.957 4.563 1.00 51.04 H new ATOM 0 HH22 ARG A 8 18.251 -2.590 5.218 1.00 51.04 H new ATOM 143 N LYS A 9 9.872 0.128 2.861 1.00 75.21 N ATOM 144 CA LYS A 9 8.518 0.518 3.240 1.00 2.40 C ATOM 145 C LYS A 9 8.075 1.760 2.473 1.00 30.44 C ATOM 146 O LYS A 9 7.099 1.722 1.724 1.00 74.42 O ATOM 147 CB LYS A 9 8.445 0.782 4.745 1.00 24.35 C ATOM 148 CG LYS A 9 8.150 -0.461 5.567 1.00 3.54 C ATOM 149 CD LYS A 9 9.256 -0.741 6.571 1.00 32.23 C ATOM 150 CE LYS A 9 8.722 -1.452 7.806 1.00 51.44 C ATOM 151 NZ LYS A 9 8.832 -0.604 9.025 1.00 54.34 N1+ ATOM 0 H LYS A 9 10.565 0.871 2.950 1.00 75.21 H new ATOM 0 HA LYS A 9 7.846 -0.302 2.988 1.00 2.40 H new ATOM 0 HB2 LYS A 9 9.391 1.211 5.076 1.00 24.35 H new ATOM 0 HB3 LYS A 9 7.673 1.527 4.938 1.00 24.35 H new ATOM 0 HG2 LYS A 9 7.204 -0.335 6.093 1.00 3.54 H new ATOM 0 HG3 LYS A 9 8.034 -1.318 4.904 1.00 3.54 H new ATOM 0 HD2 LYS A 9 10.027 -1.353 6.103 1.00 32.23 H new ATOM 0 HD3 LYS A 9 9.728 0.197 6.865 1.00 32.23 H new ATOM 0 HE2 LYS A 9 7.679 -1.724 7.646 1.00 51.44 H new ATOM 0 HE3 LYS A 9 9.274 -2.380 7.958 1.00 51.44 H new ATOM 0 HZ1 LYS A 9 8.458 -1.124 9.844 1.00 54.34 H new ATOM 0 HZ2 LYS A 9 9.830 -0.365 9.193 1.00 54.34 H new ATOM 0 HZ3 LYS A 9 8.285 0.270 8.890 1.00 54.34 H new ATOM 165 N CYS A 10 8.798 2.857 2.665 1.00 11.42 N ATOM 166 CA CYS A 10 8.478 4.111 1.991 1.00 4.10 C ATOM 167 C CYS A 10 8.755 4.008 0.494 1.00 53.10 C ATOM 168 O CYS A 10 7.866 4.181 -0.339 1.00 72.22 O ATOM 169 CB CYS A 10 9.288 5.259 2.594 1.00 60.12 C ATOM 170 SG CYS A 10 8.309 6.412 3.585 1.00 30.44 S ATOM 0 H CYS A 10 9.609 2.904 3.281 1.00 11.42 H new ATOM 0 HA CYS A 10 7.416 4.312 2.133 1.00 4.10 H new ATOM 0 HB2 CYS A 10 10.080 4.843 3.217 1.00 60.12 H new ATOM 0 HB3 CYS A 10 9.773 5.810 1.788 1.00 60.12 H new ATOM 0 HG CYS A 10 9.082 7.346 4.054 1.00 30.44 H new ATOM 176 N PRO A 11 10.018 3.723 0.143 1.00 31.42 N ATOM 177 CA PRO A 11 10.440 3.592 -1.254 1.00 44.11 C ATOM 178 C PRO A 11 9.870 2.344 -1.918 1.00 61.22 C ATOM 179 O PRO A 11 9.791 1.281 -1.301 1.00 74.14 O ATOM 180 CB PRO A 11 11.965 3.496 -1.155 1.00 61.13 C ATOM 181 CG PRO A 11 12.223 2.957 0.210 1.00 51.55 C ATOM 182 CD PRO A 11 11.129 3.505 1.084 1.00 31.33 C ATOM 0 HA PRO A 11 10.089 4.423 -1.865 1.00 44.11 H new ATOM 0 HB2 PRO A 11 12.371 2.838 -1.924 1.00 61.13 H new ATOM 0 HB3 PRO A 11 12.433 4.471 -1.290 1.00 61.13 H new ATOM 0 HG2 PRO A 11 12.212 1.867 0.208 1.00 51.55 H new ATOM 0 HG3 PRO A 11 13.204 3.265 0.573 1.00 51.55 H new ATOM 0 HD2 PRO A 11 10.856 2.804 1.873 1.00 31.33 H new ATOM 0 HD3 PRO A 11 11.431 4.432 1.572 1.00 31.33 H new ATOM 190 N LEU A 12 9.474 2.479 -3.179 1.00 43.52 N ATOM 191 CA LEU A 12 8.911 1.362 -3.928 1.00 54.01 C ATOM 192 C LEU A 12 9.749 1.057 -5.165 1.00 43.14 C ATOM 193 O LEU A 12 10.963 0.866 -5.074 1.00 35.23 O ATOM 194 CB LEU A 12 7.471 1.672 -4.339 1.00 74.23 C ATOM 195 CG LEU A 12 6.554 0.464 -4.540 1.00 20.13 C ATOM 196 CD1 LEU A 12 5.622 0.298 -3.349 1.00 3.11 C ATOM 197 CD2 LEU A 12 5.757 0.606 -5.828 1.00 11.45 C ATOM 0 H LEU A 12 9.533 3.352 -3.704 1.00 43.52 H new ATOM 0 HA LEU A 12 8.918 0.484 -3.282 1.00 54.01 H new ATOM 0 HB2 LEU A 12 7.028 2.316 -3.579 1.00 74.23 H new ATOM 0 HB3 LEU A 12 7.494 2.243 -5.267 1.00 74.23 H new ATOM 0 HG LEU A 12 7.174 -0.429 -4.618 1.00 20.13 H new ATOM 0 HD11 LEU A 12 4.977 -0.566 -3.509 1.00 3.11 H new ATOM 0 HD12 LEU A 12 6.211 0.148 -2.444 1.00 3.11 H new ATOM 0 HD13 LEU A 12 5.009 1.193 -3.239 1.00 3.11 H new ATOM 0 HD21 LEU A 12 5.111 -0.263 -5.954 1.00 11.45 H new ATOM 0 HD22 LEU A 12 5.147 1.508 -5.781 1.00 11.45 H new ATOM 0 HD23 LEU A 12 6.441 0.674 -6.674 1.00 11.45 H new ATOM 209 N PHE A 13 9.096 1.016 -6.321 1.00 62.33 N ATOM 210 CA PHE A 13 9.782 0.735 -7.577 1.00 42.15 C ATOM 211 C PHE A 13 10.439 1.997 -8.132 1.00 30.02 C ATOM 212 O PHE A 13 11.592 2.296 -7.824 1.00 12.15 O ATOM 213 CB PHE A 13 8.800 0.165 -8.603 1.00 45.22 C ATOM 214 CG PHE A 13 8.480 -1.286 -8.385 1.00 10.13 C ATOM 215 CD1 PHE A 13 7.953 -1.718 -7.179 1.00 4.14 C ATOM 216 CD2 PHE A 13 8.706 -2.217 -9.385 1.00 61.21 C ATOM 217 CE1 PHE A 13 7.658 -3.053 -6.973 1.00 54.43 C ATOM 218 CE2 PHE A 13 8.412 -3.552 -9.187 1.00 22.23 C ATOM 219 CZ PHE A 13 7.888 -3.971 -7.979 1.00 40.14 C ATOM 0 H PHE A 13 8.093 1.174 -6.415 1.00 62.33 H new ATOM 0 HA PHE A 13 10.560 -0.003 -7.380 1.00 42.15 H new ATOM 0 HB2 PHE A 13 7.876 0.742 -8.569 1.00 45.22 H new ATOM 0 HB3 PHE A 13 9.217 0.291 -9.602 1.00 45.22 H new ATOM 0 HD1 PHE A 13 7.770 -1.003 -6.390 1.00 4.14 H new ATOM 0 HD2 PHE A 13 9.117 -1.895 -10.331 1.00 61.21 H new ATOM 0 HE1 PHE A 13 7.249 -3.377 -6.028 1.00 54.43 H new ATOM 0 HE2 PHE A 13 8.592 -4.268 -9.976 1.00 22.23 H new ATOM 0 HZ PHE A 13 7.659 -5.015 -7.822 1.00 40.14 H new ATOM 229 N GLY A 14 9.695 2.732 -8.952 1.00 44.01 N ATOM 230 CA GLY A 14 10.221 3.952 -9.537 1.00 63.35 C ATOM 231 C GLY A 14 9.361 5.161 -9.228 1.00 72.13 C ATOM 232 O GLY A 14 9.473 6.197 -9.885 1.00 24.13 O ATOM 0 H GLY A 14 8.738 2.505 -9.222 1.00 44.01 H new ATOM 0 HA2 GLY A 14 11.231 4.124 -9.165 1.00 63.35 H new ATOM 0 HA3 GLY A 14 10.296 3.830 -10.618 1.00 63.35 H new ATOM 236 N LYS A 15 8.498 5.030 -8.228 1.00 14.11 N ATOM 237 CA LYS A 15 7.613 6.120 -7.832 1.00 63.22 C ATOM 238 C LYS A 15 8.000 6.665 -6.462 1.00 3.34 C ATOM 239 O LYS A 15 9.137 7.085 -6.248 1.00 41.55 O ATOM 240 CB LYS A 15 6.160 5.642 -7.810 1.00 73.34 C ATOM 241 CG LYS A 15 5.956 4.349 -7.039 1.00 12.35 C ATOM 242 CD LYS A 15 6.161 3.133 -7.926 1.00 34.44 C ATOM 243 CE LYS A 15 4.835 2.492 -8.306 1.00 23.41 C ATOM 244 NZ LYS A 15 4.166 3.220 -9.420 1.00 25.20 N1+ ATOM 0 H LYS A 15 8.392 4.179 -7.676 1.00 14.11 H new ATOM 0 HA LYS A 15 7.715 6.921 -8.564 1.00 63.22 H new ATOM 0 HB2 LYS A 15 5.537 6.420 -7.369 1.00 73.34 H new ATOM 0 HB3 LYS A 15 5.817 5.502 -8.835 1.00 73.34 H new ATOM 0 HG2 LYS A 15 6.652 4.311 -6.201 1.00 12.35 H new ATOM 0 HG3 LYS A 15 4.950 4.329 -6.620 1.00 12.35 H new ATOM 0 HD2 LYS A 15 6.697 3.426 -8.829 1.00 34.44 H new ATOM 0 HD3 LYS A 15 6.784 2.404 -7.408 1.00 34.44 H new ATOM 0 HE2 LYS A 15 5.003 1.456 -8.599 1.00 23.41 H new ATOM 0 HE3 LYS A 15 4.178 2.475 -7.437 1.00 23.41 H new ATOM 0 HZ1 LYS A 15 3.266 2.752 -9.649 1.00 25.20 H new ATOM 0 HZ2 LYS A 15 3.982 4.202 -9.132 1.00 25.20 H new ATOM 0 HZ3 LYS A 15 4.782 3.215 -10.258 1.00 25.20 H new ATOM 258 N GLY A 16 7.048 6.654 -5.534 1.00 64.10 N ATOM 259 CA GLY A 16 7.311 7.149 -4.195 1.00 14.13 C ATOM 260 C GLY A 16 7.078 6.094 -3.131 1.00 1.21 C ATOM 261 O GLY A 16 7.820 6.015 -2.153 1.00 22.10 O ATOM 0 H GLY A 16 6.099 6.311 -5.685 1.00 64.10 H new ATOM 0 HA2 GLY A 16 8.342 7.499 -4.136 1.00 14.13 H new ATOM 0 HA3 GLY A 16 6.671 8.009 -3.996 1.00 14.13 H new ATOM 265 N GLY A 17 6.042 5.283 -3.321 1.00 22.42 N ATOM 266 CA GLY A 17 5.731 4.240 -2.361 1.00 70.30 C ATOM 267 C GLY A 17 5.233 4.797 -1.042 1.00 24.50 C ATOM 268 O GLY A 17 4.737 5.922 -0.983 1.00 30.22 O ATOM 0 H GLY A 17 5.413 5.330 -4.122 1.00 22.42 H new ATOM 0 HA2 GLY A 17 4.974 3.577 -2.781 1.00 70.30 H new ATOM 0 HA3 GLY A 17 6.621 3.636 -2.184 1.00 70.30 H new