USER MOD reduce.3.24.130724 H: found=0, std=0, add=132, rem=0, adj=3 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= -0.0162 (180deg=-0.167) USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -119:sc= -0.659 (180deg=-3.69!) USER MOD ----------------------------------------------------------------- ATOM 16 N VAL A 2 3.692 -1.481 -2.071 1.00 30.43 N ATOM 17 CA VAL A 2 4.382 -2.675 -2.543 1.00 33.42 C ATOM 18 C VAL A 2 5.820 -2.714 -2.039 1.00 43.02 C ATOM 19 O VAL A 2 6.465 -3.762 -2.053 1.00 21.21 O ATOM 20 CB VAL A 2 4.386 -2.750 -4.082 1.00 1.00 C ATOM 21 CG1 VAL A 2 5.085 -4.015 -4.553 1.00 5.12 C ATOM 22 CG2 VAL A 2 2.965 -2.684 -4.622 1.00 3.41 C ATOM 0 HA VAL A 2 3.838 -3.532 -2.147 1.00 33.42 H new ATOM 0 HB VAL A 2 4.938 -1.893 -4.469 1.00 1.00 H new ATOM 0 HG11 VAL A 2 5.078 -4.051 -5.642 1.00 5.12 H new ATOM 0 HG12 VAL A 2 6.115 -4.016 -4.197 1.00 5.12 H new ATOM 0 HG13 VAL A 2 4.564 -4.887 -4.158 1.00 5.12 H new ATOM 0 HG21 VAL A 2 2.987 -2.738 -5.710 1.00 3.41 H new ATOM 0 HG22 VAL A 2 2.387 -3.520 -4.228 1.00 3.41 H new ATOM 0 HG23 VAL A 2 2.502 -1.746 -4.315 1.00 3.41 H new ATOM 32 N ALA A 3 6.317 -1.565 -1.595 1.00 0.31 N ATOM 33 CA ALA A 3 7.679 -1.467 -1.085 1.00 23.31 C ATOM 34 C ALA A 3 7.878 -2.375 0.124 1.00 21.40 C ATOM 35 O ALA A 3 8.934 -2.989 0.284 1.00 12.04 O ATOM 36 CB ALA A 3 8.006 -0.026 -0.723 1.00 75.03 C ATOM 0 H ALA A 3 5.796 -0.688 -1.578 1.00 0.31 H new ATOM 0 HA ALA A 3 8.359 -1.796 -1.871 1.00 23.31 H new ATOM 0 HB1 ALA A 3 9.026 0.031 -0.344 1.00 75.03 H new ATOM 0 HB2 ALA A 3 7.912 0.602 -1.609 1.00 75.03 H new ATOM 0 HB3 ALA A 3 7.314 0.323 0.043 1.00 75.03 H new ATOM 42 N ARG A 4 6.858 -2.456 0.973 1.00 42.42 N ATOM 43 CA ARG A 4 6.923 -3.287 2.168 1.00 4.03 C ATOM 44 C ARG A 4 7.324 -4.717 1.815 1.00 75.04 C ATOM 45 O ARG A 4 7.968 -5.405 2.605 1.00 4.33 O ATOM 46 CB ARG A 4 5.573 -3.287 2.889 1.00 65.43 C ATOM 47 CG ARG A 4 5.112 -1.905 3.319 1.00 42.43 C ATOM 48 CD ARG A 4 3.596 -1.827 3.413 1.00 2.01 C ATOM 49 NE ARG A 4 3.105 -2.297 4.705 1.00 35.14 N ATOM 50 CZ ARG A 4 3.200 -1.595 5.828 1.00 53.42 C ATOM 51 NH1 ARG A 4 3.766 -0.395 5.817 1.00 63.31 N1+ ATOM 52 NH2 ARG A 4 2.729 -2.090 6.965 1.00 75.01 N1+ ATOM 0 H ARG A 4 5.977 -1.956 0.855 1.00 42.42 H new ATOM 0 HA ARG A 4 7.681 -2.869 2.830 1.00 4.03 H new ATOM 0 HB2 ARG A 4 4.820 -3.724 2.233 1.00 65.43 H new ATOM 0 HB3 ARG A 4 5.640 -3.928 3.768 1.00 65.43 H new ATOM 0 HG2 ARG A 4 5.551 -1.659 4.286 1.00 42.43 H new ATOM 0 HG3 ARG A 4 5.472 -1.162 2.607 1.00 42.43 H new ATOM 0 HD2 ARG A 4 3.275 -0.797 3.256 1.00 2.01 H new ATOM 0 HD3 ARG A 4 3.152 -2.424 2.617 1.00 2.01 H new ATOM 0 HE ARG A 4 2.664 -3.216 4.747 1.00 35.14 H new ATOM 0 HH11 ARG A 4 4.129 -0.010 4.945 1.00 63.31 H new ATOM 0 HH12 ARG A 4 3.838 0.143 6.681 1.00 63.31 H new ATOM 0 HH21 ARG A 4 2.293 -3.012 6.978 1.00 75.01 H new ATOM 0 HH22 ARG A 4 2.803 -1.549 7.826 1.00 75.01 H new ATOM 66 N GLY A 5 6.936 -5.157 0.621 1.00 31.13 N ATOM 67 CA GLY A 5 7.262 -6.502 0.185 1.00 65.11 C ATOM 68 C GLY A 5 8.091 -6.514 -1.084 1.00 63.44 C ATOM 69 O GLY A 5 8.209 -7.545 -1.746 1.00 23.13 O ATOM 0 H GLY A 5 6.402 -4.606 -0.051 1.00 31.13 H new ATOM 0 HA2 GLY A 5 7.808 -7.015 0.977 1.00 65.11 H new ATOM 0 HA3 GLY A 5 6.341 -7.060 0.019 1.00 65.11 H new ATOM 73 N TRP A 6 8.664 -5.366 -1.425 1.00 40.22 N ATOM 74 CA TRP A 6 9.485 -5.248 -2.625 1.00 33.44 C ATOM 75 C TRP A 6 10.902 -4.807 -2.275 1.00 12.04 C ATOM 76 O TRP A 6 11.846 -5.594 -2.353 1.00 33.15 O ATOM 77 CB TRP A 6 8.856 -4.256 -3.603 1.00 53.31 C ATOM 78 CG TRP A 6 9.788 -3.823 -4.694 1.00 65.44 C ATOM 79 CD1 TRP A 6 9.834 -2.599 -5.296 1.00 52.23 C ATOM 80 CD2 TRP A 6 10.807 -4.616 -5.313 1.00 4.42 C ATOM 81 NE1 TRP A 6 10.820 -2.581 -6.253 1.00 73.42 N ATOM 82 CE2 TRP A 6 11.433 -3.807 -6.282 1.00 51.33 C ATOM 83 CE3 TRP A 6 11.255 -5.928 -5.142 1.00 71.21 C ATOM 84 CZ2 TRP A 6 12.479 -4.269 -7.076 1.00 31.42 C ATOM 85 CZ3 TRP A 6 12.293 -6.387 -5.931 1.00 15.15 C ATOM 86 CH2 TRP A 6 12.896 -5.558 -6.887 1.00 72.53 C ATOM 0 H TRP A 6 8.576 -4.503 -0.888 1.00 40.22 H new ATOM 0 HA TRP A 6 9.537 -6.229 -3.097 1.00 33.44 H new ATOM 0 HB2 TRP A 6 7.971 -4.709 -4.050 1.00 53.31 H new ATOM 0 HB3 TRP A 6 8.520 -3.377 -3.052 1.00 53.31 H new ATOM 0 HD1 TRP A 6 9.190 -1.766 -5.055 1.00 52.23 H new ATOM 0 HE1 TRP A 6 11.057 -1.785 -6.845 1.00 73.42 H new ATOM 0 HE3 TRP A 6 10.798 -6.573 -4.406 1.00 71.21 H new ATOM 0 HZ2 TRP A 6 12.944 -3.633 -7.814 1.00 31.42 H new ATOM 0 HZ3 TRP A 6 12.645 -7.401 -5.809 1.00 15.15 H new ATOM 0 HH2 TRP A 6 13.707 -5.945 -7.487 1.00 72.53 H new ATOM 97 N LYS A 7 11.044 -3.543 -1.889 1.00 23.34 N ATOM 98 CA LYS A 7 12.346 -2.997 -1.524 1.00 62.35 C ATOM 99 C LYS A 7 12.455 -2.809 -0.015 1.00 34.44 C ATOM 100 O LYS A 7 12.945 -3.687 0.696 1.00 1.14 O ATOM 101 CB LYS A 7 12.577 -1.661 -2.233 1.00 44.43 C ATOM 102 CG LYS A 7 12.993 -1.807 -3.687 1.00 5.13 C ATOM 103 CD LYS A 7 14.189 -2.732 -3.834 1.00 61.13 C ATOM 104 CE LYS A 7 14.848 -2.580 -5.196 1.00 73.21 C ATOM 105 NZ LYS A 7 15.773 -1.415 -5.239 1.00 14.42 N1+ ATOM 0 H LYS A 7 10.274 -2.878 -1.821 1.00 23.34 H new ATOM 0 HA LYS A 7 13.111 -3.707 -1.839 1.00 62.35 H new ATOM 0 HB2 LYS A 7 11.662 -1.070 -2.183 1.00 44.43 H new ATOM 0 HB3 LYS A 7 13.346 -1.104 -1.698 1.00 44.43 H new ATOM 0 HG2 LYS A 7 12.157 -2.196 -4.268 1.00 5.13 H new ATOM 0 HG3 LYS A 7 13.237 -0.827 -4.097 1.00 5.13 H new ATOM 0 HD2 LYS A 7 14.916 -2.516 -3.051 1.00 61.13 H new ATOM 0 HD3 LYS A 7 13.870 -3.765 -3.696 1.00 61.13 H new ATOM 0 HE2 LYS A 7 15.399 -3.490 -5.436 1.00 73.21 H new ATOM 0 HE3 LYS A 7 14.079 -2.462 -5.960 1.00 73.21 H new ATOM 0 HZ1 LYS A 7 16.201 -1.347 -6.184 1.00 14.42 H new ATOM 0 HZ2 LYS A 7 15.243 -0.544 -5.035 1.00 14.42 H new ATOM 0 HZ3 LYS A 7 16.522 -1.540 -4.528 1.00 14.42 H new ATOM 119 N ARG A 8 11.992 -1.661 0.469 1.00 44.10 N ATOM 120 CA ARG A 8 12.037 -1.358 1.894 1.00 24.33 C ATOM 121 C ARG A 8 10.629 -1.254 2.473 1.00 44.24 C ATOM 122 O ARG A 8 9.907 -2.247 2.560 1.00 34.34 O ATOM 123 CB ARG A 8 12.798 -0.054 2.137 1.00 24.22 C ATOM 124 CG ARG A 8 14.279 -0.141 1.804 1.00 33.54 C ATOM 125 CD ARG A 8 14.533 0.115 0.327 1.00 1.11 C ATOM 126 NE ARG A 8 15.561 1.130 0.116 1.00 2.43 N ATOM 127 CZ ARG A 8 15.991 1.504 -1.084 1.00 32.51 C ATOM 128 NH1 ARG A 8 15.484 0.948 -2.175 1.00 34.30 N1+ ATOM 129 NH2 ARG A 8 16.930 2.435 -1.194 1.00 30.12 N1+ ATOM 0 H ARG A 8 11.581 -0.925 -0.106 1.00 44.10 H new ATOM 0 HA ARG A 8 12.558 -2.173 2.396 1.00 24.33 H new ATOM 0 HB2 ARG A 8 12.346 0.737 1.539 1.00 24.22 H new ATOM 0 HB3 ARG A 8 12.686 0.233 3.183 1.00 24.22 H new ATOM 0 HG2 ARG A 8 14.831 0.586 2.401 1.00 33.54 H new ATOM 0 HG3 ARG A 8 14.657 -1.127 2.074 1.00 33.54 H new ATOM 0 HD2 ARG A 8 14.837 -0.814 -0.155 1.00 1.11 H new ATOM 0 HD3 ARG A 8 13.606 0.433 -0.150 1.00 1.11 H new ATOM 0 HE ARG A 8 15.972 1.577 0.936 1.00 2.43 H new ATOM 0 HH11 ARG A 8 14.762 0.232 -2.094 1.00 34.30 H new ATOM 0 HH12 ARG A 8 15.815 1.236 -3.096 1.00 34.30 H new ATOM 0 HH21 ARG A 8 17.323 2.865 -0.356 1.00 30.12 H new ATOM 0 HH22 ARG A 8 17.259 2.721 -2.116 1.00 30.12 H new ATOM 143 N LYS A 9 10.246 -0.044 2.867 1.00 71.43 N ATOM 144 CA LYS A 9 8.924 0.192 3.436 1.00 41.20 C ATOM 145 C LYS A 9 8.162 1.239 2.628 1.00 25.00 C ATOM 146 O LYS A 9 7.044 0.993 2.175 1.00 4.34 O ATOM 147 CB LYS A 9 9.048 0.647 4.892 1.00 33.41 C ATOM 148 CG LYS A 9 10.144 1.673 5.118 1.00 62.22 C ATOM 149 CD LYS A 9 10.477 1.818 6.594 1.00 60.42 C ATOM 150 CE LYS A 9 9.625 2.891 7.255 1.00 73.34 C ATOM 151 NZ LYS A 9 10.030 4.260 6.832 1.00 10.21 N1+ ATOM 0 H LYS A 9 10.832 0.788 2.803 1.00 71.43 H new ATOM 0 HA LYS A 9 8.367 -0.744 3.400 1.00 41.20 H new ATOM 0 HB2 LYS A 9 8.096 1.068 5.214 1.00 33.41 H new ATOM 0 HB3 LYS A 9 9.241 -0.223 5.520 1.00 33.41 H new ATOM 0 HG2 LYS A 9 11.039 1.378 4.570 1.00 62.22 H new ATOM 0 HG3 LYS A 9 9.829 2.637 4.719 1.00 62.22 H new ATOM 0 HD2 LYS A 9 10.320 0.865 7.099 1.00 60.42 H new ATOM 0 HD3 LYS A 9 11.532 2.068 6.707 1.00 60.42 H new ATOM 0 HE2 LYS A 9 8.577 2.728 7.004 1.00 73.34 H new ATOM 0 HE3 LYS A 9 9.710 2.806 8.338 1.00 73.34 H new ATOM 0 HZ1 LYS A 9 9.670 4.956 7.516 1.00 10.21 H new ATOM 0 HZ2 LYS A 9 11.068 4.318 6.792 1.00 10.21 H new ATOM 0 HZ3 LYS A 9 9.636 4.464 5.892 1.00 10.21 H new ATOM 165 N CYS A 10 8.776 2.403 2.451 1.00 51.20 N ATOM 166 CA CYS A 10 8.157 3.487 1.697 1.00 73.54 C ATOM 167 C CYS A 10 8.457 3.354 0.208 1.00 52.12 C ATOM 168 O CYS A 10 7.568 3.122 -0.611 1.00 74.43 O ATOM 169 CB CYS A 10 8.650 4.841 2.210 1.00 13.13 C ATOM 170 SG CYS A 10 7.428 5.749 3.187 1.00 43.40 S ATOM 0 H CYS A 10 9.702 2.621 2.819 1.00 51.20 H new ATOM 0 HA CYS A 10 7.078 3.424 1.839 1.00 73.54 H new ATOM 0 HB2 CYS A 10 9.542 4.685 2.817 1.00 13.13 H new ATOM 0 HB3 CYS A 10 8.947 5.454 1.359 1.00 13.13 H new ATOM 0 HG CYS A 10 7.938 6.879 3.578 1.00 43.40 H new ATOM 176 N PRO A 11 9.739 3.507 -0.153 1.00 70.55 N ATOM 177 CA PRO A 11 10.186 3.409 -1.546 1.00 65.43 C ATOM 178 C PRO A 11 10.102 1.984 -2.083 1.00 40.21 C ATOM 179 O PRO A 11 10.584 1.043 -1.452 1.00 73.42 O ATOM 180 CB PRO A 11 11.644 3.872 -1.484 1.00 51.13 C ATOM 181 CG PRO A 11 12.072 3.588 -0.086 1.00 21.22 C ATOM 182 CD PRO A 11 10.852 3.786 0.769 1.00 1.33 C ATOM 0 HA PRO A 11 9.564 4.002 -2.216 1.00 65.43 H new ATOM 0 HB2 PRO A 11 12.261 3.334 -2.204 1.00 51.13 H new ATOM 0 HB3 PRO A 11 11.733 4.933 -1.717 1.00 51.13 H new ATOM 0 HG2 PRO A 11 12.452 2.571 0.007 1.00 21.22 H new ATOM 0 HG3 PRO A 11 12.876 4.258 0.220 1.00 21.22 H new ATOM 0 HD2 PRO A 11 10.846 3.108 1.623 1.00 1.33 H new ATOM 0 HD3 PRO A 11 10.800 4.800 1.166 1.00 1.33 H new ATOM 190 N LEU A 12 9.490 1.833 -3.252 1.00 52.14 N ATOM 191 CA LEU A 12 9.343 0.522 -3.875 1.00 71.31 C ATOM 192 C LEU A 12 10.197 0.419 -5.135 1.00 51.22 C ATOM 193 O LEU A 12 11.375 0.065 -5.072 1.00 34.45 O ATOM 194 CB LEU A 12 7.876 0.259 -4.217 1.00 62.14 C ATOM 195 CG LEU A 12 7.031 1.492 -4.539 1.00 71.20 C ATOM 196 CD1 LEU A 12 5.859 1.117 -5.433 1.00 54.53 C ATOM 197 CD2 LEU A 12 6.537 2.149 -3.259 1.00 12.30 C ATOM 0 H LEU A 12 9.087 2.602 -3.788 1.00 52.14 H new ATOM 0 HA LEU A 12 9.684 -0.231 -3.164 1.00 71.31 H new ATOM 0 HB2 LEU A 12 7.838 -0.416 -5.072 1.00 62.14 H new ATOM 0 HB3 LEU A 12 7.416 -0.263 -3.378 1.00 62.14 H new ATOM 0 HG LEU A 12 7.656 2.207 -5.074 1.00 71.20 H new ATOM 0 HD11 LEU A 12 5.269 2.007 -5.652 1.00 54.53 H new ATOM 0 HD12 LEU A 12 6.233 0.692 -6.364 1.00 54.53 H new ATOM 0 HD13 LEU A 12 5.234 0.383 -4.925 1.00 54.53 H new ATOM 0 HD21 LEU A 12 5.937 3.025 -3.507 1.00 12.30 H new ATOM 0 HD22 LEU A 12 5.929 1.440 -2.698 1.00 12.30 H new ATOM 0 HD23 LEU A 12 7.391 2.454 -2.654 1.00 12.30 H new ATOM 209 N PHE A 13 9.597 0.734 -6.278 1.00 14.32 N ATOM 210 CA PHE A 13 10.303 0.678 -7.553 1.00 1.33 C ATOM 211 C PHE A 13 10.809 2.061 -7.955 1.00 42.22 C ATOM 212 O PHE A 13 11.907 2.466 -7.576 1.00 13.52 O ATOM 213 CB PHE A 13 9.386 0.121 -8.644 1.00 10.54 C ATOM 214 CG PHE A 13 8.801 -1.220 -8.306 1.00 72.55 C ATOM 215 CD1 PHE A 13 7.732 -1.325 -7.432 1.00 2.30 C ATOM 216 CD2 PHE A 13 9.321 -2.377 -8.865 1.00 71.43 C ATOM 217 CE1 PHE A 13 7.191 -2.558 -7.120 1.00 53.34 C ATOM 218 CE2 PHE A 13 8.783 -3.613 -8.558 1.00 2.32 C ATOM 219 CZ PHE A 13 7.718 -3.704 -7.683 1.00 10.11 C ATOM 0 H PHE A 13 8.624 1.031 -6.348 1.00 14.32 H new ATOM 0 HA PHE A 13 11.161 0.016 -7.436 1.00 1.33 H new ATOM 0 HB2 PHE A 13 8.576 0.828 -8.823 1.00 10.54 H new ATOM 0 HB3 PHE A 13 9.949 0.039 -9.574 1.00 10.54 H new ATOM 0 HD1 PHE A 13 7.316 -0.432 -6.989 1.00 2.30 H new ATOM 0 HD2 PHE A 13 10.155 -2.312 -9.548 1.00 71.43 H new ATOM 0 HE1 PHE A 13 6.357 -2.625 -6.437 1.00 53.34 H new ATOM 0 HE2 PHE A 13 9.195 -4.507 -9.002 1.00 2.32 H new ATOM 0 HZ PHE A 13 7.298 -4.669 -7.440 1.00 10.11 H new ATOM 229 N GLY A 14 9.999 2.779 -8.727 1.00 14.31 N ATOM 230 CA GLY A 14 10.381 4.108 -9.169 1.00 22.14 C ATOM 231 C GLY A 14 9.341 5.154 -8.825 1.00 54.52 C ATOM 232 O GLY A 14 9.533 6.342 -9.087 1.00 2.11 O ATOM 0 H GLY A 14 9.086 2.464 -9.054 1.00 14.31 H new ATOM 0 HA2 GLY A 14 11.332 4.381 -8.711 1.00 22.14 H new ATOM 0 HA3 GLY A 14 10.539 4.098 -10.248 1.00 22.14 H new ATOM 236 N LYS A 15 8.232 4.715 -8.238 1.00 61.14 N ATOM 237 CA LYS A 15 7.156 5.622 -7.859 1.00 13.03 C ATOM 238 C LYS A 15 7.497 6.363 -6.570 1.00 25.33 C ATOM 239 O LYS A 15 8.542 7.004 -6.470 1.00 50.35 O ATOM 240 CB LYS A 15 5.847 4.848 -7.684 1.00 14.14 C ATOM 241 CG LYS A 15 5.491 3.978 -8.877 1.00 33.24 C ATOM 242 CD LYS A 15 5.823 2.518 -8.620 1.00 31.21 C ATOM 243 CE LYS A 15 6.118 1.778 -9.916 1.00 41.24 C ATOM 244 NZ LYS A 15 7.301 2.345 -10.621 1.00 22.03 N1+ ATOM 0 H LYS A 15 8.056 3.736 -8.015 1.00 61.14 H new ATOM 0 HA LYS A 15 7.034 6.355 -8.657 1.00 13.03 H new ATOM 0 HB2 LYS A 15 5.922 4.220 -6.796 1.00 14.14 H new ATOM 0 HB3 LYS A 15 5.037 5.556 -7.506 1.00 14.14 H new ATOM 0 HG2 LYS A 15 4.428 4.077 -9.097 1.00 33.24 H new ATOM 0 HG3 LYS A 15 6.032 4.326 -9.757 1.00 33.24 H new ATOM 0 HD2 LYS A 15 6.685 2.451 -7.957 1.00 31.21 H new ATOM 0 HD3 LYS A 15 4.989 2.039 -8.108 1.00 31.21 H new ATOM 0 HE2 LYS A 15 6.294 0.724 -9.701 1.00 41.24 H new ATOM 0 HE3 LYS A 15 5.247 1.828 -10.569 1.00 41.24 H new ATOM 0 HZ1 LYS A 15 7.012 2.696 -11.556 1.00 22.03 H new ATOM 0 HZ2 LYS A 15 7.694 3.130 -10.063 1.00 22.03 H new ATOM 0 HZ3 LYS A 15 8.024 1.606 -10.736 1.00 22.03 H new ATOM 258 N GLY A 16 6.609 6.267 -5.585 1.00 3.24 N ATOM 259 CA GLY A 16 6.836 6.932 -4.315 1.00 3.21 C ATOM 260 C GLY A 16 6.809 5.970 -3.144 1.00 2.24 C ATOM 261 O GLY A 16 7.820 5.350 -2.817 1.00 2.51 O ATOM 0 H GLY A 16 5.737 5.741 -5.644 1.00 3.24 H new ATOM 0 HA2 GLY A 16 7.800 7.440 -4.342 1.00 3.21 H new ATOM 0 HA3 GLY A 16 6.075 7.699 -4.169 1.00 3.21 H new ATOM 265 N GLY A 17 5.648 5.846 -2.508 1.00 61.35 N ATOM 266 CA GLY A 17 5.516 4.952 -1.373 1.00 13.24 C ATOM 267 C GLY A 17 4.262 5.225 -0.564 1.00 21.50 C ATOM 268 O GLY A 17 3.337 5.879 -1.043 1.00 73.53 O ATOM 0 H GLY A 17 4.797 6.349 -2.759 1.00 61.35 H new ATOM 0 HA2 GLY A 17 5.500 3.921 -1.726 1.00 13.24 H new ATOM 0 HA3 GLY A 17 6.390 5.055 -0.729 1.00 13.24 H new